"Fossies" - the Fresh Open Source Software Archive

Contents of cp2k-7.1.tar.bz2 (23 Dec 21:24, 69666022 Bytes)

About: CP2K is a quantum chemistry and solid state physics software package that can perform atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems (written in Fortran 2003).



Fossies downloads: /linux/misccp2k-7.1.tar.bz2  (tar.gz|tar.xz|zip)
Fossies services: CLOC analysis
Original URL: https://github.com/cp2k/cp2k/releases/download/v7.1.0/cp2k-7.1.tar.bz2
Home page: https://www.cp2k.org/
VirusTotal check: Ok
Member paths+URLs:  Shortened | full
Member sort order:  docs related | original | size (top100) | date | path | name | ext | top-path files

drwxrwxr-x           0 2019-12-23 21:21 
-rw-r--r--       18092 2019-12-23 21:11 LICENSE
drwxrwxr-x           0 2019-12-23 21:21 benchmarks/
drwxrwxr-x           0 2019-12-23 21:21 benchmarks/QS_mp2_rpa/
drwxrwxr-x           0 2019-12-23 21:21 benchmarks/QS_mp2_rpa/32-H2O/
-rw-r--r--        1583 2019-12-23 21:11 benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-RPA-TZ.inp
-rw-r--r--        1166 2019-12-23 21:11 benchmarks/QS_mp2_rpa/32-H2O/H2O-32-PBE-TZ.inp
-rw-r--r--        1413 2019-12-23 21:11 benchmarks/QS_mp2_rpa/32-H2O/README.md
-rw-r--r--        1592 2019-12-23 21:11 benchmarks/QS_mp2_rpa/32-H2O/H2O-32-HF-TZ.inp
-rw-r--r--        1859 2019-12-23 21:11 benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-MP2-TZ.inp
-rw-r--r--        4512 2019-12-23 21:11 benchmarks/QS_mp2_rpa/32-H2O/H2O-32.xyz
-rw-r--r--         810 2019-12-23 21:11 benchmarks/QS_mp2_rpa/32-H2O/RI-RPA.inp
-rw-r--r--        1006 2019-12-23 21:11 benchmarks/QS_mp2_rpa/32-H2O/RI-MP2.inp
-rw-r--r--        6708 2019-12-23 21:11 benchmarks/QS_mp2_rpa/32-H2O/BASIS_H2O
drwxrwxr-x           0 2019-12-23 21:21 benchmarks/QS_mp2_rpa/128-H2O/
-rw-r--r--        1943 2019-12-23 21:11 benchmarks/QS_mp2_rpa/128-H2O/H2O-128-RI-dRPA-TZ.inp
-rw-r--r--        1377 2019-12-23 21:11 benchmarks/QS_mp2_rpa/128-H2O/README.md
-rw-r--r--         479 2019-12-23 21:11 benchmarks/QS_mp2_rpa/128-H2O/POTENTIAL_H2O
-rw-r--r--        1096 2019-12-23 21:11 benchmarks/QS_mp2_rpa/128-H2O/H2O-128-PBE-TZ.inp
-rw-r--r--       19216 2019-12-23 21:11 benchmarks/QS_mp2_rpa/128-H2O/H2O-128.xyz
-rw-r--r--        6708 2019-12-23 21:11 benchmarks/QS_mp2_rpa/128-H2O/BASIS_H2O
-rw-r--r--         849 2019-12-23 21:11 benchmarks/QS_mp2_rpa/README.md
drwxrwxr-x           0 2019-12-23 21:21 benchmarks/QS_mp2_rpa/64-H2O/
-rw-r--r--        1091 2019-12-23 21:11 benchmarks/QS_mp2_rpa/64-H2O/H2O-64-PBE-TZ.inp
-rw-r--r--       12164 2019-12-23 21:11 benchmarks/QS_mp2_rpa/64-H2O/H2O-64.xyz
-rw-r--r--        4046 2019-12-23 21:11 benchmarks/QS_mp2_rpa/64-H2O/README.md
-rw-r--r--         479 2019-12-23 21:11 benchmarks/QS_mp2_rpa/64-H2O/POTENTIAL_H2O
-rw-r--r--        1936 2019-12-23 21:11 benchmarks/QS_mp2_rpa/64-H2O/H2O-64-RI-dRPA-TZ.inp
-rw-r--r--        1814 2019-12-23 21:11 benchmarks/QS_mp2_rpa/64-H2O/H2O-64-RI-MP2-TZ.inp
-rw-r--r--        6708 2019-12-23 21:11 benchmarks/QS_mp2_rpa/64-H2O/BASIS_H2O
drwxrwxr-x           0 2019-12-23 21:21 benchmarks/QS_rubri/
-rw-r--r--      149030 2019-12-23 21:11 benchmarks/QS_rubri/rubredoxin_gga.inp
-rw-r--r--      148996 2019-12-23 21:11 benchmarks/QS_rubri/rubredoxin_b3lyp.inp
drwxrwxr-x           0 2019-12-23 21:21 benchmarks/QS_pao_ml_tio2/
-rw-r--r--     2130856 2019-12-23 21:11 benchmarks/QS_pao_ml_tio2/tio2_in_acn.xyz.bz2
-rw-r--r--      127649 2019-12-23 21:11 benchmarks/QS_pao_ml_tio2/train02.xyz.bz2
-rw-r--r--        7994 2019-12-23 21:11 benchmarks/QS_pao_ml_tio2/README.md
-rw-r--r--        1357 2019-12-23 21:11 benchmarks/QS_pao_ml_tio2/BASIS_BENCH_ONLY
-rw-r--r--        5489 2019-12-23 21:11 benchmarks/QS_pao_ml_tio2/pao_ml_tio2.inp
-rw-r--r--      127691 2019-12-23 21:11 benchmarks/QS_pao_ml_tio2/train01.xyz.bz2
-rw-r--r--     1663945 2019-12-23 21:11 benchmarks/QS_pao_ml_tio2/test2-1_0.pao.bz2
-rw-r--r--     1663898 2019-12-23 21:11 benchmarks/QS_pao_ml_tio2/test-1_0.pao.bz2
drwxrwxr-x           0 2019-12-23 21:21 benchmarks/QS_single_node/
-rw-r--r--         255 2019-12-23 21:11 benchmarks/QS_single_node/README.md
-rwxr-xr-x        1433 2019-12-23 21:11 benchmarks/QS_single_node/do_benchmark
-rw-r--r--         790 2019-12-23 21:11 benchmarks/QS_single_node/dbcsr.inp
-rw-r--r--       10935 2019-12-23 21:11 benchmarks/QS_single_node/H2O-gga.inp
-rw-r--r--       11451 2019-12-23 21:11 benchmarks/QS_single_node/H2O-hyb.inp
-rw-r--r--        6879 2019-12-23 21:11 benchmarks/QS_single_node/bench_dftb.inp
drwxrwxr-x           0 2019-12-23 21:21 benchmarks/QS/
-rw-r--r--      615509 2019-12-23 21:11 benchmarks/QS/H2O-4096.inp
-rw-r--r--       20307 2019-12-23 21:11 benchmarks/QS/H2O-128.inp
-rw-r--r--       77906 2019-12-23 21:11 benchmarks/QS/H2O-512.inp
-rw-r--r--      308308 2019-12-23 21:11 benchmarks/QS/H2O-2048.inp
-rw-r--r--        3532 2019-12-23 21:11 benchmarks/QS/README.md
-rwxr-xr-x        4668 2019-12-23 21:11 benchmarks/QS/check-release-comparison.py
-rw-r--r--       10704 2019-12-23 21:11 benchmarks/QS/H2O-64.inp
-rw-r--r--      154709 2019-12-23 21:11 benchmarks/QS/H2O-1024.inp
-rw-r--r--     1229909 2019-12-23 21:11 benchmarks/QS/H2O-8192.inp
-rw-r--r--        5898 2019-12-23 21:11 benchmarks/QS/H2O-32.inp
-rw-r--r--       39507 2019-12-23 21:11 benchmarks/QS/H2O-256.inp
drwxrwxr-x           0 2019-12-23 21:21 benchmarks/QS_stmv/
-rw-r--r--        1835 2019-12-23 21:11 benchmarks/QS_stmv/stmv_xtb.inp
-rw-r--r--    39172788 2019-12-23 21:11 benchmarks/QS_stmv/coord_mol
-rw-r--r--       16444 2019-12-23 21:11 benchmarks/QS_stmv/README.md
drwxrwxr-x           0 2019-12-23 21:21 benchmarks/QS_diag/
-rw-r--r--        5643 2019-12-23 21:11 benchmarks/QS_diag/nm_pbed3_gop.inp
-rw-r--r--       74965 2019-12-23 21:11 benchmarks/QS_diag/nm211_pbed3_opt.xyz
-rw-r--r--        6106 2019-12-23 21:11 benchmarks/QS_diag/nm_pbed3_bench.inp
-rw-r--r--        5293 2019-12-23 21:11 benchmarks/QS_diag/nm211_elpa_bench.inp
-rw-r--r--        4994 2019-12-23 21:11 benchmarks/QS_diag/nm221_pbed3_bench.inp
-rw-r--r--      149913 2019-12-23 21:11 benchmarks/QS_diag/nm221_pbed3_opt.xyz
-rw-r--r--        6128 2019-12-23 21:11 benchmarks/QS_diag/nm211_pbed3_bench.inp
-rw-r--r--       59459 2019-12-23 21:11 benchmarks/QS_diag/nm_pbed3_opt.xyz
-rw-r--r--        5019 2019-12-23 21:11 benchmarks/QS_diag/nm321_pbed3_bench.inp
-rw-r--r--      224861 2019-12-23 21:11 benchmarks/QS_diag/nm321_pbed3_opt.xyz
-rw-r--r--        3577 2019-12-23 21:11 benchmarks/README.md
drwxrwxr-x           0 2019-12-23 21:21 benchmarks/QS_ot_ls/
-rw-r--r--      615566 2019-12-23 21:11 benchmarks/QS_ot_ls/H2O-4096.inp
-rw-r--r--        1060 2019-12-23 21:11 benchmarks/QS_ot_ls/README.md
-rw-r--r--      154944 2019-12-23 21:11 benchmarks/QS_ot_ls/H2O-1024.inp
-rw-r--r--       39749 2019-12-23 21:11 benchmarks/QS_ot_ls/H2O-256.inp
-rw-r--r--    11011171 2019-12-23 21:11 benchmarks/QS_ot_ls/H2O-65536.inp
drwxrwxr-x           0 2019-12-23 21:21 benchmarks/QS_LiH_HFX/
-rw-r--r--        5047 2019-12-23 21:11 benchmarks/QS_LiH_HFX/input_bulk_B88_3.inp
-rw-r--r--        2235 2019-12-23 21:11 benchmarks/QS_LiH_HFX/BASIS_OPT
-rw-r--r--        6264 2019-12-23 21:11 benchmarks/QS_LiH_HFX/README.md
-rw-r--r--        5523 2019-12-23 21:11 benchmarks/QS_LiH_HFX/input_bulk_HFX_3.inp
drwxrwxr-x           0 2019-12-23 21:21 benchmarks/Fayalite-FIST/
-rw-r--r--        2988 2019-12-23 21:11 benchmarks/Fayalite-FIST/fayalite.inp
-rw-r--r--        2379 2019-12-23 21:11 benchmarks/Fayalite-FIST/README.md
drwxrwxr-x           0 2019-12-23 21:21 benchmarks/QS_DM_LS/
-rw-r--r--        1760 2019-12-23 21:11 benchmarks/QS_DM_LS/amorph.inp
-rw-r--r--      719992 2019-12-23 21:11 benchmarks/QS_DM_LS/amorph.xyz
-rw-r--r--        6912 2019-12-23 21:11 benchmarks/QS_DM_LS/H2O-dft-ls.NREP4.inp
-rw-r--r--        1518 2019-12-23 21:11 benchmarks/QS_DM_LS/TiO2.inp
-rw-r--r--        6076 2019-12-23 21:11 benchmarks/QS_DM_LS/README.md
-rw-r--r--        6912 2019-12-23 21:11 benchmarks/QS_DM_LS/H2O-dft-ls.inp
-rw-r--r--      636090 2019-12-23 21:11 benchmarks/QS_DM_LS/TiO2_larger.xyz
-rw-r--r--        6912 2019-12-23 21:11 benchmarks/QS_DM_LS/H2O-dft-ls.NREP2.inp
-rw-r--r--       21352 2019-12-23 21:11 INSTALL.md
drwxrwxr-x           0 2019-12-23 21:21 src/
-rw-r--r--      244460 2019-12-23 21:11 src/mixed_cdft_methods.F
drwxrwxr-x           0 2019-12-23 21:21 src/grid/
-rw-r--r--         105 2019-12-23 21:11 src/grid/PACKAGE
-rw-r--r--      203938 2019-12-23 21:11 src/grid/collocate_fast_1.f90
-rw-r--r--      179827 2019-12-23 21:11 src/grid/collocate_fast_5.f90
-rw-r--r--      165390 2019-12-23 21:11 src/grid/collocate_fast_6.f90
-rw-r--r--        4670 2019-12-23 21:11 src/grid/grid_fast.F
-rw-r--r--      293734 2019-12-23 21:11 src/grid/xyz_to_vab_optimised.F
-rw-r--r--         813 2019-12-23 21:11 src/grid/integrate_fast.f90
-rw-r--r--       92744 2019-12-23 21:11 src/grid/integrate_fast_5.f90
-rw-r--r--      179136 2019-12-23 21:11 src/grid/collocate_fast_3.f90
-rw-r--r--      191892 2019-12-23 21:11 src/grid/integrate_fast_4.f90
-rw-r--r--      167268 2019-12-23 21:11 src/grid/integrate_fast_3.f90
-rw-r--r--      206248 2019-12-23 21:11 src/grid/integrate_fast_1.f90
-rw-r--r--       72815 2019-12-23 21:11 src/grid/integrate_fast_2.f90
-rw-r--r--      182665 2019-12-23 21:11 src/grid/integrate_fast_6.f90
-rw-r--r--      149921 2019-12-23 21:11 src/grid/collocate_fast_4.f90
-rw-r--r--         805 2019-12-23 21:11 src/grid/collocate_fast.f90
-rw-r--r--      126827 2019-12-23 21:11 src/grid/collocate_fast_2.f90
drwxrwxr-x           0 2019-12-23 21:21 src/hfxbase/
-rw-r--r--         146 2019-12-23 21:11 src/hfxbase/PACKAGE
-rw-r--r--     7211636 2019-12-23 21:11 src/hfxbase/hfx_contraction_methods.F
-rw-r--r--     2130301 2019-12-23 21:11 src/hfxbase/hfx_compression_core_methods.F
-rw-r--r--     1050026 2019-12-23 21:11 src/hfxbase/hfx_contract_block.F
-rw-r--r--        8339 2019-12-23 21:11 src/subcell_types.F
-rw-r--r--       12053 2019-12-23 21:11 src/et_coupling.F
-rw-r--r--       83825 2019-12-23 21:11 src/qs_scf.F
-rw-r--r--       32519 2019-12-23 21:11 src/pao_ml.F
-rw-r--r--       22793 2019-12-23 21:11 src/qmmm_create.F
-rw-r--r--        2279 2019-12-23 21:11 src/qs_integrate_potential.F
-rw-r--r--       52584 2019-12-23 21:11 src/pw_env_methods.F
-rw-r--r--       13423 2019-12-23 21:11 src/qs_linres_epr_utils.F
-rw-r--r--       23667 2019-12-23 21:11 src/rt_propagation_types.F
-rw-r--r--       11150 2019-12-23 21:11 src/qmmmx_update.F
-rw-r--r--       29731 2019-12-23 21:11 src/optimize_basis.F
-rw-r--r--       40557 2019-12-23 21:11 src/input_cp2k_mixed.F
-rw-r--r--       52557 2019-12-23 21:11 src/atom_grb.F
-rw-r--r--       12941 2019-12-23 21:11 src/qmmm_tb_coulomb.F
drwxrwxr-x           0 2019-12-23 21:21 src/xc/
-rw-r--r--        5324 2019-12-23 21:11 src/xc/xc_derivative_desc.F
-rw-r--r--       57075 2019-12-23 21:11 src/xc/xc_lyp.F
-rw-r--r--         165 2019-12-23 21:11 src/xc/PACKAGE
-rw-r--r--      332882 2019-12-23 21:11 src/xc/xc_xbecke88_lr_adiabatic.F
-rw-r--r--      133820 2019-12-23 21:11 src/xc/xc_pbe.F
-rw-r--r--       36984 2019-12-23 21:11 src/xc/xc_atom.F
-rw-r--r--      117774 2019-12-23 21:11 src/xc/xc_xbecke_roussel.F
-rw-r--r--       43575 2019-12-23 21:11 src/xc/xc_exchange_gga.F
-rw-r--r--       18244 2019-12-23 21:11 src/xc/xc_optx.F
-rw-r--r--       18581 2019-12-23 21:11 src/xc/xc_hcth.F
-rw-r--r--        6381 2019-12-23 21:11 src/xc/xc_perdew_wang.fypp
-rw-r--r--       91942 2019-12-23 21:11 src/xc/xc_tpss.F
-rw-r--r--       54330 2019-12-23 21:11 src/xc/xc_ke_gga.F
-rw-r--r--      285967 2019-12-23 21:11 src/xc/xc_xwpbe.F
-rw-r--r--       15677 2019-12-23 21:11 src/xc/xc_functionals_utilities.F
-rw-r--r--       59812 2019-12-23 21:11 src/xc/xc_xpbe_hole_t_c_lr.F
-rw-r--r--       23400 2019-12-23 21:11 src/xc/xc_xbeef.F
-rw-r--r--       21157 2019-12-23 21:11 src/xc/xc_xalpha.F
-rw-r--r--       18169 2019-12-23 21:11 src/xc/xc_xlda_hole_t_c_lr.F
-rw-r--r--       33462 2019-12-23 21:11 src/xc/xc_derivatives.F
-rw-r--r--       88538 2019-12-23 21:11 src/xc/xc_xbecke88_long_range.F
-rw-r--r--       32925 2019-12-23 21:11 src/xc/xc_cs1.F
-rw-r--r--       19135 2019-12-23 21:11 src/xc/xc_thomas_fermi.F
-rw-r--r--       39853 2019-12-23 21:11 src/xc/xc_sr_lda.F
-rw-r--r--       52914 2019-12-23 21:11 src/xc/xc_rho_set_types.F
-rw-r--r--       43226 2019-12-23 21:11 src/xc/xc_xbecke88.F
-rw-r--r--       26303 2019-12-23 21:11 src/xc/xc_tfw.F
-rw-r--r--        5546 2019-12-23 21:11 src/xc/xc_input_constants.F
-rw-r--r--       34702 2019-12-23 21:11 src/xc/xc_xbr_pbe_lda_hole_t_c_lr.F
-rw-r--r--        1808 2019-12-23 21:11 src/xc/cp_linked_list_xc_deriv.F
-rw-r--r--      157013 2019-12-23 21:11 src/xc/xc_b97.F
-rw-r--r--      134366 2019-12-23 21:11 src/xc/xc_libxc.F
-rw-r--r--       28777 2019-12-23 21:11 src/xc/xc_perdew_zunger.F
-rw-r--r--       26397 2019-12-23 21:11 src/xc/xc_perdew_wang.F
-rw-r--r--       31550 2019-12-23 21:11 src/xc/xc_pade.F
-rw-r--r--       10097 2019-12-23 21:11 src/xc/xc_derivative_set_types.F
-rw-r--r--        5292 2019-12-23 21:11 src/xc/xc_rho_cflags_types.F
-rw-r--r--       20755 2019-12-23 21:11 src/xc/xc_perdew86.F
-rw-r--r--      108358 2019-12-23 21:11 src/xc/xc_vwn.F
-rw-r--r--       14622 2019-12-23 21:11 src/xc/xc_libxc_wrap.F
-rw-r--r--        8539 2019-12-23 21:11 src/xc/xc_derivative_types.F
-rw-r--r--       31140 2019-12-23 21:11 src/xc/xc_lyp_adiabatic.F
-rw-r--r--      155152 2019-12-23 21:11 src/xc/xc.F
-rw-r--r--       42174 2019-12-23 21:11 src/atom_energy.F
-rw-r--r--       31353 2019-12-23 21:11 src/qs_rho0_ggrid.F
-rw-r--r--       20610 2019-12-23 21:11 src/qs_band_structure.F
-rw-r--r--        6005 2019-12-23 21:11 src/input_cp2k_rsgrid.F
-rw-r--r--        9164 2019-12-23 21:11 src/free_energy_types.F
-rw-r--r--        4920 2019-12-23 21:11 src/input_cp2k_restarts_util.F
-rw-r--r--       20247 2019-12-23 21:11 src/preconditioner.F
-rw-r--r--        8204 2019-12-23 21:11 src/wannier_states.F
-rw-r--r--       47984 2019-12-23 21:11 src/lri_optimize_ri_basis.F
-rw-r--r--        8256 2019-12-23 21:11 src/qs_integral_utils.F
-rw-r--r--       14618 2019-12-23 21:11 src/cp2k_info.F
-rw-r--r--       73248 2019-12-23 21:11 src/input_cp2k_properties_dft.F
-rw-r--r--       24943 2019-12-23 21:11 src/qs_grid_atom.F
-rw-r--r--       20133 2019-12-23 21:11 src/input_cp2k_force_eval.F
-rw-r--r--       29063 2019-12-23 21:11 src/input_cp2k_transport.F
-rw-r--r--       31645 2019-12-23 21:11 src/qmmm_gaussian_data.F
-rw-r--r--       79215 2019-12-23 21:11 src/beta_gamma_psi.F
-rw-r--r--       38938 2019-12-23 21:11 src/qs_dftb_utils.F
-rw-r--r--        9256 2019-12-23 21:11 src/qs_block_davidson_types.F
-rw-r--r--       19512 2019-12-23 21:11 src/qs_tddfpt_utils.F
-rw-r--r--       71097 2019-12-23 21:11 src/qs_cdft_methods.F
-rw-r--r--         336 2019-12-23 21:11 src/PACKAGE
-rw-r--r--       25013 2019-12-23 21:11 src/header.F
-rw-r--r--       59037 2019-12-23 21:11 src/mode_selective.F
-rw-r--r--       33015 2019-12-23 21:11 src/force_env_types.F
-rw-r--r--       40899 2019-12-23 21:11 src/mp2_gpw_method.F
-rw-r--r--        9938 2019-12-23 21:11 src/gle_system_types.F
drwxrwxr-x           0 2019-12-23 21:21 src/base/
-rw-r--r--         121 2019-12-23 21:11 src/base/PACKAGE
-rw-r--r--         177 2019-12-23 21:11 src/base/machine_cpuid.h
-rw-r--r--        1547 2019-12-23 21:11 src/base/machine_cpuid.c
-rw-r--r--        4482 2019-12-23 21:11 src/base/kinds.F
-rw-r--r--        2007 2019-12-23 21:11 src/base/base_uses.f90
-rw-r--r--        9493 2019-12-23 21:11 src/base/base_hooks.F
-rw-r--r--         511 2019-12-23 21:11 src/base/machine_internal.F
-rw-r--r--       13100 2019-12-23 21:11 src/base/machine.F
-rw-r--r--       13604 2019-12-23 21:11 src/base/machine_posix.f90
-rw-r--r--        5298 2019-12-23 21:11 src/kpoint_transitional.F
-rw-r--r--       45358 2019-12-23 21:11 src/qs_mo_methods.F
-rw-r--r--       60777 2019-12-23 21:11 src/environment.F
-rw-r--r--       38173 2019-12-23 21:11 src/manybody_tersoff.F
-rw-r--r--       38845 2019-12-23 21:11 src/input_cp2k_binary_restarts.F
-rw-r--r--       19452 2019-12-23 21:11 src/topology_pdb.F
-rw-r--r--      106418 2019-12-23 21:11 src/ewalds_multipole.F
-rw-r--r--       31795 2019-12-23 21:11 src/linesearch.F
-rw-r--r--       35695 2019-12-23 21:11 src/topology_input.F
-rw-r--r--       61228 2019-12-23 21:11 src/qs_efield_berry.F
-rw-r--r--        9913 2019-12-23 21:11 src/qs_scf_wfn_mix.F
-rw-r--r--        9243 2019-12-23 21:11 src/semi_empirical_mpole_types.F
-rw-r--r--       36310 2019-12-23 21:11 src/input_cp2k_ls.F
-rw-r--r--        7914 2019-12-23 21:11 src/embed_environment.F
-rw-r--r--       16524 2019-12-23 21:11 src/topology_xtl.F
-rw-r--r--       84807 2019-12-23 21:11 src/qs_active_space_methods.F
-rw-r--r--       44236 2019-12-23 21:11 src/qmmmx_util.F
-rw-r--r--        6481 2019-12-23 21:11 src/atom.F
-rw-r--r--       35025 2019-12-23 21:11 src/pw_poisson_read_input.F
-rw-r--r--       59424 2019-12-23 21:11 src/cp_control_types.F
-rw-r--r--       19915 2019-12-23 21:11 src/ewald_spline_util.F
-rw-r--r--       51938 2019-12-23 21:11 src/semi_empirical_par_utils.F
-rw-r--r--       17578 2019-12-23 21:11 src/pao_param_exp.F
-rw-r--r--       13699 2019-12-23 21:11 src/se_core_core.F
-rw-r--r--       24869 2019-12-23 21:11 src/core_ae.F
-rw-r--r--        4233 2019-12-23 21:11 src/qs_scf_post_scf.F
-rw-r--r--       23804 2019-12-23 21:11 src/constraint_fxd.F
-rw-r--r--        5390 2019-12-23 21:11 src/xc_write_output.F
-rw-r--r--       37595 2019-12-23 21:11 src/efield_tb_methods.F
-rw-r--r--       32810 2019-12-23 21:11 src/auto_basis.F
-rw-r--r--        3366 2019-12-23 21:11 src/prep.f90
-rw-r--r--       20190 2019-12-23 21:11 src/atom_pseudo.F
drwxrwxr-x           0 2019-12-23 21:21 src/fm/
-rw-r--r--       13086 2019-12-23 21:11 src/fm/cp_fm_cholesky.F
-rw-r--r--         653 2019-12-23 21:11 src/fm/PACKAGE
-rw-r--r--         933 2019-12-23 21:11 src/fm/cp_linked_list_fm.F
-rw-r--r--        3113 2019-12-23 21:11 src/fm/cp_fm_vect.F
-rw-r--r--       33324 2019-12-23 21:11 src/fm/cp_fm_struct.F
-rw-r--r--       52047 2019-12-23 21:11 src/fm/cp_cfm_basic_linalg.F
-rw-r--r--       47247 2019-12-23 21:11 src/fm/cp_fm_diag.F
-rw-r--r--       26237 2019-12-23 21:11 src/fm/cp_fm_diag_utils.F
-rw-r--r--       15695 2019-12-23 21:11 src/fm/cp_fm_pool_types.F
-rw-r--r--       87939 2019-12-23 21:11 src/fm/cp_fm_basic_linalg.F
-rw-r--r--       21418 2019-12-23 21:11 src/fm/cp_fm_elpa.F
-rw-r--r--       64734 2019-12-23 21:11 src/fm/cp_cfm_types.F
-rw-r--r--        8084 2019-12-23 21:11 src/fm/cp_blacs_calls.F
-rw-r--r--       15542 2019-12-23 21:11 src/fm/cp_blacs_env.F
-rw-r--r--      105791 2019-12-23 21:11 src/fm/cp_fm_types.F
-rw-r--r--       10799 2019-12-23 21:11 src/fm/cp_cfm_diag.F
-rw-r--r--      111432 2019-12-23 21:11 src/force_env_methods.F
-rw-r--r--       20001 2019-12-23 21:11 src/mixed_environment_types.F
-rw-r--r--      136111 2019-12-23 21:11 src/qs_linres_current.F
-rw-r--r--       87047 2019-12-23 21:11 src/semi_empirical_int_ana.F
-rw-r--r--       25207 2019-12-23 21:11 src/rtp_admm_methods.F
-rw-r--r--       28379 2019-12-23 21:11 src/lri_environment_init.F
-rw-r--r--       83754 2019-12-23 21:11 src/qs_neighbor_lists.F
-rw-r--r--       37485 2019-12-23 21:11 src/qs_tddfpt2_subgroups.F
-rw-r--r--       25222 2019-12-23 21:11 src/qs_mom_methods.F
-rw-r--r--       39239 2019-12-23 21:11 src/kg_environment.F
-rw-r--r--       82897 2019-12-23 21:11 src/d3_poly.F
-rw-r--r--        2351 2019-12-23 21:11 src/call_integrate.f90
-rw-r--r--        3431 2019-12-23 21:11 src/input_cp2k_atprop.F
drwxrwxr-x           0 2019-12-23 21:21 src/eri_mme/
-rw-r--r--       15390 2019-12-23 21:11 src/eri_mme/eri_mme_test.F
-rw-r--r--         216 2019-12-23 21:11 src/eri_mme/PACKAGE
-rw-r--r--       12291 2019-12-23 21:11 src/eri_mme/eri_mme_gaussian.F
-rw-r--r--        3475 2019-12-23 21:11 src/eri_mme/eri_mme_util.F
-rw-r--r--       36463 2019-12-23 21:11 src/eri_mme/eri_mme_integrate.F
-rw-r--r--       24609 2019-12-23 21:11 src/eri_mme/eri_mme_error_control.F
-rw-r--r--       81236 2019-12-23 21:11 src/eri_mme/eri_mme_lattice_summation.F
-rw-r--r--       20978 2019-12-23 21:11 src/eri_mme/eri_mme_types.F
-rw-r--r--         602 2019-12-23 21:11 src/eri_mme/eri_mme_unroll.fypp
-rw-r--r--       52745 2019-12-23 21:11 src/atom_operators.F
-rw-r--r--        7965 2019-12-23 21:11 src/csvr_system_types.F
-rw-r--r--       49063 2019-12-23 21:11 src/qs_dftb_matrices.F
-rw-r--r--        8081 2019-12-23 21:11 src/qs_mom_types.F
-rw-r--r--       34340 2019-12-23 21:11 src/qs_rho_methods.F
-rw-r--r--       24800 2019-12-23 21:11 src/eip_environment_types.F
-rw-r--r--       42312 2019-12-23 21:11 src/topology_psf.F
-rw-r--r--       70868 2019-12-23 21:11 src/negf_env_types.F
-rw-r--r--       24060 2019-12-23 21:11 src/input_cp2k_hfx.F
-rw-r--r--       49340 2019-12-23 21:11 src/hfx_admm_utils.F
-rw-r--r--       48587 2019-12-23 21:11 src/metadynamics.F
-rw-r--r--       21216 2019-12-23 21:11 src/commutator_rpnl.F
-rw-r--r--        7407 2019-12-23 21:11 src/preconditioner_types.F
-rw-r--r--        4767 2019-12-23 21:11 src/grrm_utils.F
-rw-r--r--        9629 2019-12-23 21:11 src/qmmm_topology_util.F
-rw-r--r--       30996 2019-12-23 21:11 src/negf_integr_simpson.F
-rw-r--r--        8513 2019-12-23 21:11 src/mm_mapping_library.F
-rw-r--r--        7922 2019-12-23 21:11 src/input_cp2k_kpoints.F
-rw-r--r--       16801 2019-12-23 21:11 src/force_fields.F
-rw-r--r--       74917 2019-12-23 21:11 src/qs_moments.F
-rw-r--r--       25256 2019-12-23 21:11 src/qs_matrix_pools.F
-rw-r--r--       34215 2019-12-23 21:11 src/pme.F
-rw-r--r--       23454 2019-12-23 21:11 src/dm_ls_scf_create.F
drwxrwxr-x           0 2019-12-23 21:21 src/tmc/
-rw-r--r--       36613 2019-12-23 21:11 src/tmc/input_cp2k_tmc.F
-rw-r--r--         122 2019-12-23 21:11 src/tmc/PACKAGE
-rw-r--r--       47107 2019-12-23 21:11 src/tmc/tmc_worker.F
-rw-r--r--       42903 2019-12-23 21:11 src/tmc/tmc_move_handle.F
-rw-r--r--       86397 2019-12-23 21:11 src/tmc/tmc_messages.F
-rw-r--r--       49131 2019-12-23 21:11 src/tmc/tmc_file_io.F
-rw-r--r--        7000 2019-12-23 21:11 src/tmc/tmc_move_types.F
-rw-r--r--       21929 2019-12-23 21:11 src/tmc/tmc_analysis_types.F
-rw-r--r--       20689 2019-12-23 21:11 src/tmc/tmc_types.F
-rw-r--r--       12404 2019-12-23 21:11 src/tmc/tmc_tree_references.F
-rw-r--r--       24604 2019-12-23 21:11 src/tmc/tmc_dot_tree.F
-rw-r--r--       63113 2019-12-23 21:11 src/tmc/tmc_moves.F
-rw-r--r--       34027 2019-12-23 21:11 src/tmc/tmc_tree_search.F
-rw-r--r--       79304 2019-12-23 21:11 src/tmc/tmc_analysis.F
-rw-r--r--        6216 2019-12-23 21:11 src/tmc/tmc_cancelation.F
-rw-r--r--       78209 2019-12-23 21:11 src/tmc/tmc_tree_build.F
-rw-r--r--       51754 2019-12-23 21:11 src/tmc/tmc_tree_acceptance.F
-rw-r--r--       15742 2019-12-23 21:11 src/tmc/tmc_tree_types.F
-rw-r--r--       29411 2019-12-23 21:11 src/tmc/tmc_calculations.F
-rw-r--r--       50951 2019-12-23 21:11 src/tmc/tmc_master.F
-rw-r--r--         887 2019-12-23 21:11 src/tmc/tmc_utils.F
-rw-r--r--       56319 2019-12-23 21:11 src/tmc/tmc_setup.F
-rw-r--r--        4082 2019-12-23 21:11 src/tmc/tmc_stati.F
-rw-r--r--       30740 2019-12-23 21:11 src/motion_utils.F
-rw-r--r--       11111 2019-12-23 21:11 src/colloc_int_kloop.fypp
-rw-r--r--      249328 2019-12-23 21:11 src/rpa_gw.F
-rw-r--r--      136181 2019-12-23 21:11 src/mp2_gpw.F
-rw-r--r--        7634 2019-12-23 21:11 src/integration_grid_types.F
-rw-r--r--        7791 2019-12-23 21:11 src/hartree_local_types.F
-rw-r--r--       13657 2019-12-23 21:11 src/qs_elec_field.F
-rw-r--r--       10292 2019-12-23 21:11 src/fp_methods.F
-rw-r--r--       14136 2019-12-23 21:11 src/qs_update_s_mstruct.F
-rw-r--r--        1126 2019-12-23 21:11 src/wannier_states_types.F
-rw-r--r--       76645 2019-12-23 21:11 src/semi_empirical_int_arrays.F
-rw-r--r--       12331 2019-12-23 21:11 src/constraint_vsite.F
-rw-r--r--       26089 2019-12-23 21:11 src/bse.F
drwxrwxr-x           0 2019-12-23 21:21 src/motion/
-rw-r--r--       37169 2019-12-23 21:11 src/motion/helium_interactions.F
-rw-r--r--        6294 2019-12-23 21:11 src/motion/dimer_utils.F
-rw-r--r--      132424 2019-12-23 21:11 src/motion/input_cp2k_restarts.F
-rw-r--r--       16102 2019-12-23 21:11 src/motion/dimer_methods.F
-rw-r--r--         214 2019-12-23 21:11 src/motion/PACKAGE
-rw-r--r--       20200 2019-12-23 21:11 src/motion/helium_types.F
-rw-r--r--       48910 2019-12-23 21:11 src/motion/gopt_f_methods.F
-rw-r--r--       17160 2019-12-23 21:11 src/motion/neb_opt_utils.F
-rw-r--r--       40530 2019-12-23 21:11 src/motion/md_energies.F
-rw-r--r--       29285 2019-12-23 21:11 src/motion/md_run.F
-rw-r--r--       26140 2019-12-23 21:11 src/motion/averages_types.F
-rw-r--r--       15892 2019-12-23 21:11 src/motion/dimer_types.F
-rw-r--r--       12112 2019-12-23 21:11 src/motion/wiener_process.F
-rw-r--r--        7684 2019-12-23 21:11 src/motion/md_ener_types.F
-rw-r--r--       28047 2019-12-23 21:11 src/motion/reftraj_util.F
-rw-r--r--       11434 2019-12-23 21:11 src/motion/gopt_f_types.F
-rw-r--r--        9229 2019-12-23 21:11 src/motion/geo_opt.F
-rw-r--r--       99914 2019-12-23 21:11 src/motion/helium_common.F
-rw-r--r--        1795 2019-12-23 21:11 src/motion/gopt_f77_methods.h
-rw-r--r--      126349 2019-12-23 21:11 src/motion/pint_methods.F
-rw-r--r--       30754 2019-12-23 21:11 src/motion/neb_io.F
-rw-r--r--        6213 2019-12-23 21:11 src/motion/pint_gle.F
-rw-r--r--        7055 2019-12-23 21:11 src/motion/cp_lbfgs_geo.F
-rw-r--r--      162735 2019-12-23 21:11 src/motion/helium_worm.F
-rw-r--r--       21680 2019-12-23 21:11 src/motion/cell_opt_utils.F
-rw-r--r--        9922 2019-12-23 21:11 src/motion/gopt_param_types.F
-rw-r--r--      162336 2019-12-23 21:11 src/motion/cp_lbfgs.F
-rw-r--r--       16051 2019-12-23 21:11 src/motion/pint_types.F
-rw-r--r--       15439 2019-12-23 21:11 src/motion/pint_staging.F
-rw-r--r--      130909 2019-12-23 21:11 src/motion/helium_methods.F
-rw-r--r--       57235 2019-12-23 21:11 src/motion/helium_sampling.F
-rw-r--r--       11123 2019-12-23 21:11 src/motion/pint_public.F
drwxrwxr-x           0 2019-12-23 21:21 src/motion/thermostat/
-rw-r--r--         150 2019-12-23 21:11 src/motion/thermostat/PACKAGE
-rw-r--r--        7763 2019-12-23 21:11 src/motion/thermostat/input_cp2k_barostats.F
-rw-r--r--        8471 2019-12-23 21:11 src/motion/thermostat/barostat_types.F
-rw-r--r--       96999 2019-12-23 21:11 src/motion/thermostat/thermostat_utils.F
-rw-r--r--        6723 2019-12-23 21:11 src/motion/thermostat/barostat_utils.F
-rw-r--r--       14797 2019-12-23 21:11 src/motion/thermostat/csvr_system_mapping.F
-rw-r--r--       14644 2019-12-23 21:11 src/motion/thermostat/al_system_dynamics.F
-rw-r--r--       18591 2019-12-23 21:11 src/motion/thermostat/thermostat_types.F
-rw-r--r--       12008 2019-12-23 21:11 src/motion/thermostat/csvr_system_dynamics.F
-rw-r--r--        9602 2019-12-23 21:11 src/motion/thermostat/csvr_system_init.F
-rw-r--r--       17271 2019-12-23 21:11 src/motion/thermostat/extended_system_dynamics.F
-rw-r--r--       28383 2019-12-23 21:11 src/motion/thermostat/extended_system_mapping.F
-rw-r--r--       38760 2019-12-23 21:11 src/motion/thermostat/extended_system_init.F
-rw-r--r--       58142 2019-12-23 21:11 src/motion/thermostat/thermostat_mapping.F
-rw-r--r--        7390 2019-12-23 21:11 src/motion/thermostat/al_system_init.F
-rw-r--r--       23872 2019-12-23 21:11 src/motion/thermostat/gle_system_dynamics.F
-rw-r--r--        9088 2019-12-23 21:11 src/motion/thermostat/al_system_mapping.F
-rw-r--r--       39564 2019-12-23 21:11 src/motion/thermostat/thermostat_methods.F
-rw-r--r--       39504 2019-12-23 21:11 src/motion/pint_piglet.F
-rw-r--r--       79969 2019-12-23 21:11 src/motion/input_cp2k_md.F
-rw-r--r--        6128 2019-12-23 21:11 src/motion/pint_transformations.F
-rw-r--r--      132089 2019-12-23 21:11 src/motion/integrator.F
-rw-r--r--       47774 2019-12-23 21:11 src/motion/vibrational_analysis.F
-rw-r--r--        9084 2019-12-23 21:11 src/motion/cell_opt_types.F
-rw-r--r--      116689 2019-12-23 21:11 src/motion/md_vel_utils.F
-rw-r--r--       19592 2019-12-23 21:11 src/motion/thermal_region_utils.F
-rw-r--r--       17442 2019-12-23 21:11 src/motion/gopt_f77_methods.F
-rw-r--r--       33736 2019-12-23 21:11 src/motion/md_conserved_quantities.F
-rw-r--r--       23230 2019-12-23 21:11 src/motion/rt_propagation.F
-rw-r--r--       79772 2019-12-23 21:11 src/motion/helium_io.F
-rw-r--r--       26958 2019-12-23 21:11 src/motion/neb_methods.F
-rw-r--r--        7139 2019-12-23 21:11 src/motion/cell_opt.F
-rw-r--r--       20518 2019-12-23 21:11 src/motion/simpar_methods.F
-rw-r--r--        8041 2019-12-23 21:11 src/motion/md_util.F
-rw-r--r--        4467 2019-12-23 21:11 src/motion/glbopt_callback.F
-rw-r--r--       14647 2019-12-23 21:11 src/motion/neb_md_utils.F
-rw-r--r--       11090 2019-12-23 21:11 src/motion/cg_optimizer.F
-rw-r--r--       10970 2019-12-23 21:11 src/motion/shell_opt.F
-rw-r--r--       21603 2019-12-23 21:11 src/motion/input_cp2k_vib.F
-rw-r--r--       44979 2019-12-23 21:11 src/motion/pint_qtb.F
-rw-r--r--       46712 2019-12-23 21:11 src/motion/cg_utils.F
-rw-r--r--        5063 2019-12-23 21:11 src/motion/thermal_region_types.F
-rw-r--r--       19362 2019-12-23 21:11 src/motion/md_environment_types.F
-rw-r--r--       50142 2019-12-23 21:11 src/motion/bfgs_optimizer.F
-rw-r--r--        6077 2019-12-23 21:11 src/motion/neb_types.F
-rw-r--r--        2508 2019-12-23 21:11 src/motion/mdctrl_methods.F
-rw-r--r--        8691 2019-12-23 21:11 src/motion/reftraj_types.F
-rw-r--r--       53857 2019-12-23 21:11 src/motion/neb_utils.F
-rw-r--r--       32668 2019-12-23 21:11 src/motion/pint_io.F
-rw-r--r--        4033 2019-12-23 21:11 src/motion/velocity_verlet_control.F
drwxrwxr-x           0 2019-12-23 21:21 src/motion/mc/
-rw-r--r--        5650 2019-12-23 21:11 src/motion/mc/mc_environment_types.F
-rw-r--r--         185 2019-12-23 21:11 src/motion/mc/PACKAGE
-rw-r--r--       28381 2019-12-23 21:11 src/motion/mc/mc_move_control.F
-rw-r--r--       68942 2019-12-23 21:11 src/motion/mc/mc_ensembles.F
-rw-r--r--       65055 2019-12-23 21:11 src/motion/mc/mc_ge_moves.F
-rw-r--r--       96001 2019-12-23 21:11 src/motion/mc/mc_types.F
-rw-r--r--       19482 2019-12-23 21:11 src/motion/mc/mc_control.F
-rw-r--r--      117433 2019-12-23 21:11 src/motion/mc/mc_moves.F
-rw-r--r--       46743 2019-12-23 21:11 src/motion/mc/mc_coordinates.F
-rw-r--r--       19780 2019-12-23 21:11 src/motion/mc/mc_run.F
-rw-r--r--       70201 2019-12-23 21:11 src/motion/mc/tamc_run.F
-rw-r--r--       26490 2019-12-23 21:11 src/motion/mc/mc_misc.F
-rw-r--r--        9615 2019-12-23 21:11 src/motion/pint_pile.F
-rw-r--r--       39685 2019-12-23 21:11 src/motion/cp_lbfgs_optimizer_gopt.F
-rw-r--r--       42901 2019-12-23 21:11 src/motion/free_energy_methods.F
-rw-r--r--       15763 2019-12-23 21:11 src/motion/pint_normalmode.F
-rw-r--r--       82887 2019-12-23 21:11 src/motion/integrator_utils.F
-rw-r--r--        7871 2019-12-23 21:11 src/qs_diis_types.F
-rw-r--r--       12458 2019-12-23 21:11 src/semi_empirical_mpole_methods.F
-rw-r--r--       61630 2019-12-23 21:11 src/qs_fb_env_methods.F
-rw-r--r--       11893 2019-12-23 21:11 src/qs_local_rho_types.F
drwxrwxr-x           0 2019-12-23 21:21 src/shg_int/
-rw-r--r--         225 2019-12-23 21:11 src/shg_int/PACKAGE
-rw-r--r--       60691 2019-12-23 21:11 src/shg_int/s_contract_shg.F
-rw-r--r--       17081 2019-12-23 21:11 src/shg_int/generic_shg_integrals_init.F
-rw-r--r--       47308 2019-12-23 21:11 src/shg_int/construct_shg.F
-rw-r--r--       64354 2019-12-23 21:11 src/shg_int/generic_shg_integrals.F
-rw-r--r--        1404 2019-12-23 21:11 src/shg_int/constants_operator.F
-rw-r--r--       82151 2019-12-23 21:11 src/se_fock_matrix_coulomb.F
-rw-r--r--       12108 2019-12-23 21:11 src/efield_utils.F
-rw-r--r--       73319 2019-12-23 21:11 src/xas_tdp_kernel.F
-rw-r--r--       11028 2019-12-23 21:11 src/uff_vdw_radii_table.F
-rw-r--r--       17849 2019-12-23 21:11 src/fist_neighbor_list_types.F
-rw-r--r--      128503 2019-12-23 21:11 src/dkh_main.F
-rw-r--r--       45955 2019-12-23 21:11 src/constraint_clv.F
-rw-r--r--        3466 2019-12-23 21:11 src/hfx_helpers.F
-rw-r--r--       61657 2019-12-23 21:11 src/mp2_ri_libint.F
-rw-r--r--       60458 2019-12-23 21:11 src/qs_scf_initialization.F
-rw-r--r--       82936 2019-12-23 21:11 src/topology_amber.F
-rw-r--r--       80871 2019-12-23 21:11 src/input_cp2k_xc.F
-rw-r--r--       31814 2019-12-23 21:11 src/fist_intra_force.F
-rw-r--r--       16546 2019-12-23 21:11 src/qs_cdft_opt_types.F
-rw-r--r--       21985 2019-12-23 21:11 src/pao_param_gth.F
-rw-r--r--       27806 2019-12-23 21:11 src/input_cp2k_neb.F
-rw-r--r--       22233 2019-12-23 21:11 src/pexsi_interface.F
drwxrwxr-x           0 2019-12-23 21:21 src/aobasis/
-rw-r--r--         162 2019-12-23 21:11 src/aobasis/PACKAGE
-rw-r--r--        7284 2019-12-23 21:11 src/aobasis/ai_eri_debug.F
-rw-r--r--       12827 2019-12-23 21:11 src/aobasis/soft_basis_set.F
-rw-r--r--        8534 2019-12-23 21:11 src/aobasis/aux_basis_set.F
-rw-r--r--       11345 2019-12-23 21:11 src/aobasis/ai_spin_orbit.F
-rw-r--r--       43769 2019-12-23 21:11 src/aobasis/ai_onecenter.F
-rw-r--r--        9375 2019-12-23 21:11 src/aobasis/ai_contraction_sphi.F
-rw-r--r--       29852 2019-12-23 21:11 src/aobasis/ai_operators_r12.F
-rw-r--r--       11161 2019-12-23 21:11 src/aobasis/ai_os_rr.F
-rw-r--r--       19548 2019-12-23 21:11 src/aobasis/ai_overlap_ppl.F
-rw-r--r--       16613 2019-12-23 21:11 src/aobasis/ai_elec_field.F
-rw-r--r--        7865 2019-12-23 21:11 src/aobasis/orbital_pointers.F
-rw-r--r--        6239 2019-12-23 21:11 src/aobasis/ai_fermi_contact.F
-rw-r--r--      111873 2019-12-23 21:11 src/aobasis/basis_set_types.F
-rw-r--r--        8358 2019-12-23 21:11 src/aobasis/ai_operator_ra2m.F
-rw-r--r--        5303 2019-12-23 21:11 src/aobasis/orbital_symbols.F
-rw-r--r--       17553 2019-12-23 21:11 src/aobasis/ai_contraction.F
-rw-r--r--       15190 2019-12-23 21:11 src/aobasis/orbital_transformation_matrices.F
-rw-r--r--       54075 2019-12-23 21:11 src/aobasis/ai_verfc.F
-rw-r--r--        5506 2019-12-23 21:11 src/aobasis/ai_coulomb_test.F
-rw-r--r--        4097 2019-12-23 21:11 src/aobasis/ai_overlap_debug.F
-rw-r--r--       73587 2019-12-23 21:11 src/aobasis/ai_moments.F
-rw-r--r--       10160 2019-12-23 21:11 src/aobasis/ai_kinetic.F
-rw-r--r--       93954 2019-12-23 21:11 src/aobasis/ai_coulomb.F
-rw-r--r--       56403 2019-12-23 21:11 src/aobasis/ai_angmom.F
-rw-r--r--       10385 2019-12-23 21:11 src/aobasis/basis_set_container_types.F
-rw-r--r--       92845 2019-12-23 21:11 src/aobasis/ai_overlap.F
-rw-r--r--       18139 2019-12-23 21:11 src/aobasis/ai_derivatives.F
-rw-r--r--       27153 2019-12-23 21:11 src/aobasis/ai_overlap_aabb.F
-rw-r--r--       35212 2019-12-23 21:11 src/aobasis/ai_oneelectron.F
-rw-r--r--       36644 2019-12-23 21:11 src/aobasis/ao_util.F
-rw-r--r--        4993 2019-12-23 21:11 src/aobasis/ai_overlap3_debug.F
-rw-r--r--       52803 2019-12-23 21:11 src/aobasis/ai_overlap3.F
-rw-r--r--       95394 2019-12-23 21:11 src/aobasis/sto_ng.F
-rw-r--r--       23434 2019-12-23 21:11 src/input_cp2k_tb.F
-rw-r--r--       14668 2019-12-23 21:11 src/mp2_types.F
-rw-r--r--       36838 2019-12-23 21:11 src/colvar_utils.F
-rw-r--r--       11853 2019-12-23 21:11 src/qmmm_elpot.F
-rw-r--r--       44400 2019-12-23 21:11 src/input_cp2k_thermostats.F
-rw-r--r--       64536 2019-12-23 21:11 src/topology_connectivity_util.F
-rw-r--r--       46816 2019-12-23 21:11 src/fist_force.F
-rw-r--r--      154616 2019-12-23 21:11 src/negf_methods.F
-rw-r--r--       18581 2019-12-23 21:11 src/qmmm_se_energy.F
-rw-r--r--      153155 2019-12-23 21:11 src/qs_kind_types.F
-rw-r--r--       82056 2019-12-23 21:11 src/qs_scf_post_tb.F
-rw-r--r--       83692 2019-12-23 21:11 src/xas_methods.F
-rw-r--r--       36262 2019-12-23 21:11 src/qs_kpp1_env_methods.F
-rw-r--r--        1126 2019-12-23 21:11 src/block_p_types.F
-rw-r--r--        3172 2019-12-23 21:11 src/pao_linpot_full.F
-rw-r--r--      168253 2019-12-23 21:11 src/optimize_embedding_potential.F
-rw-r--r--       27204 2019-12-23 21:11 src/qs_linres_polar_utils.F
-rw-r--r--       46578 2019-12-23 21:11 src/atom_sgp.F
-rw-r--r--       10324 2019-12-23 21:11 src/mao_optimizer.F
-rw-r--r--        5377 2019-12-23 21:11 src/qmmm_types.F
-rw-r--r--       67752 2019-12-23 21:11 src/qs_ot_minimizer.F
-rw-r--r--       14233 2019-12-23 21:11 src/preconditioner_apply.F
-rw-r--r--       31598 2019-12-23 21:11 src/semi_empirical_integrals.F
-rw-r--r--       41872 2019-12-23 21:11 src/spme.F
-rw-r--r--        5650 2019-12-23 21:11 src/mp2_laplace.F
-rw-r--r--       60683 2019-12-23 21:11 src/xas_tdp_types.F
-rw-r--r--       18172 2019-12-23 21:11 src/splines_types.F
-rw-r--r--       17821 2019-12-23 21:11 src/preconditioner_solvers.F
-rw-r--r--        3854 2019-12-23 21:11 src/input_cp2k_read.F
-rw-r--r--       21478 2019-12-23 21:11 src/cp_subsys_methods.F
-rw-r--r--       24917 2019-12-23 21:11 src/mscfg_methods.F
-rw-r--r--        9456 2019-12-23 21:11 src/embed_main.F
-rw-r--r--       49133 2019-12-23 21:11 src/qs_fb_atomic_halo_types.F
drwxrwxr-x           0 2019-12-23 21:21 src/minimax/
-rw-r--r--         149 2019-12-23 21:11 src/minimax/PACKAGE
-rw-r--r--       14225 2019-12-23 21:11 src/minimax/minimax_exp.F
-rw-r--r--     1151530 2019-12-23 21:11 src/minimax/minimax_exp_k53.F
-rw-r--r--      888622 2019-12-23 21:11 src/minimax/minimax_rpa.F
-rw-r--r--      429903 2019-12-23 21:11 src/minimax/minimax_exp_k15.F
-rw-r--r--       95118 2019-12-23 21:11 src/atom_fit.F
-rw-r--r--       17601 2019-12-23 21:11 src/molecular_states.F
-rw-r--r--       31842 2019-12-23 21:11 src/pexsi_methods.F
-rw-r--r--       83608 2019-12-23 21:11 src/et_coupling_proj.F
-rw-r--r--       26464 2019-12-23 21:11 src/force_env_utils.F
-rw-r--r--       44677 2019-12-23 21:11 src/mao_wfn_analysis.F
-rw-r--r--        8758 2019-12-23 21:11 src/pao_ml_gaussprocess.F
-rw-r--r--        9656 2019-12-23 21:11 src/qmmm_pw_grid.F
-rw-r--r--       26176 2019-12-23 21:11 src/cp2k_debug.F
-rw-r--r--       10484 2019-12-23 21:11 src/fp_types.F
-rw-r--r--       17073 2019-12-23 21:11 src/fist_environment.F
-rw-r--r--       34147 2019-12-23 21:11 src/atom_electronic_structure.F
-rw-r--r--       68212 2019-12-23 21:11 src/mp2_ri_2c.F
-rw-r--r--       32861 2019-12-23 21:11 src/topology.F
-rw-r--r--       34169 2019-12-23 21:11 src/optimize_input.F
-rw-r--r--        8162 2019-12-23 21:11 src/qs_p_env_types.F
-rw-r--r--       36372 2019-12-23 21:11 src/qs_core_hamiltonian.F
-rw-r--r--       19010 2019-12-23 21:11 src/topology_cif.F
-rw-r--r--       10249 2019-12-23 21:11 src/qs_ks_qmmm_methods.F
-rw-r--r--      127728 2019-12-23 21:11 src/rpa_main.F
-rw-r--r--       62014 2019-12-23 21:11 src/lri_environment_methods.F
-rw-r--r--        8610 2019-12-23 21:11 src/cp_symmetry.F
-rw-r--r--       58241 2019-12-23 21:11 src/pao_methods.F
-rw-r--r--        5881 2019-12-23 21:11 src/xc_adiabatic_methods.F
-rw-r--r--       29315 2019-12-23 21:11 src/qs_wannier90.F
-rw-r--r--       11659 2019-12-23 21:11 src/manybody_eam.F
-rw-r--r--        7730 2019-12-23 21:11 src/topology_multiple_unit_cell.F
-rw-r--r--       15845 2019-12-23 21:11 src/qs_linres_nmr_utils.F
-rw-r--r--       35729 2019-12-23 21:11 src/qs_o3c_methods.F
-rw-r--r--        6198 2019-12-23 21:11 src/optbas_opt_utils.F
-rw-r--r--        2722 2019-12-23 21:11 src/negf_alloc_types.F
-rw-r--r--       33104 2019-12-23 21:11 src/pao_io.F
-rw-r--r--        6453 2019-12-23 21:11 src/input_cp2k_distribution.F
-rw-r--r--       36709 2019-12-23 21:11 src/mao_methods.F
-rw-r--r--       10843 2019-12-23 21:11 src/qs_charge_mixing.F
-rw-r--r--       20326 2019-12-23 21:11 src/ipi_driver.F
-rw-r--r--       16361 2019-12-23 21:11 src/metadynamics_types.F
-rw-r--r--       97165 2019-12-23 21:11 src/pair_potential_types.F
-rw-r--r--       69866 2019-12-23 21:11 src/qs_tensors.F
-rw-r--r--       13862 2019-12-23 21:11 src/optimize_dmfet_potential.F
-rw-r--r--       61020 2019-12-23 21:11 src/xc_pot_saop.F
-rw-r--r--        4651 2019-12-23 21:11 src/qs_period_efield_types.F
-rw-r--r--       38417 2019-12-23 21:11 src/qs_mixing_utils.F
-rw-r--r--        2136 2019-12-23 21:11 src/qmmm_gaussian_types.F
-rw-r--r--       22615 2019-12-23 21:11 src/qs_rho0_types.F
-rw-r--r--      349687 2019-12-23 21:11 src/almo_scf_optimizer.F
-rw-r--r--       24296 2019-12-23 21:11 src/qs_mo_occupation.F
-rw-r--r--       68658 2019-12-23 21:11 src/input_cp2k_atom.F
-rw-r--r--       37961 2019-12-23 21:11 src/scf_control_types.F
-rw-r--r--       23084 2019-12-23 21:11 src/fist_environment_types.F
-rw-r--r--       73005 2019-12-23 21:11 src/cp_dbcsr_operations.F
-rw-r--r--       23551 2019-12-23 21:11 src/qs_harmonics_atom.F
-rw-r--r--      115921 2019-12-23 21:11 src/atom_utils.F
-rw-r--r--       52912 2019-12-23 21:11 src/qs_integrate_potential_low.F
-rw-r--r--        9613 2019-12-23 21:11 src/qmmm_gaussian_init.F
-rw-r--r--        5136 2019-12-23 21:11 src/qmmm_ff_fist.F
-rw-r--r--       27347 2019-12-23 21:11 src/semi_empirical_int_debug.F
-rw-r--r--        5733 2019-12-23 21:11 src/et_coupling_types.F
-rw-r--r--       17890 2019-12-23 21:11 src/qs_energy_init.F
-rw-r--r--       21285 2019-12-23 21:11 src/qs_ot_scf.F
-rw-r--r--       19700 2019-12-23 21:11 src/qs_fb_matrix_data_types.F
-rw-r--r--       32103 2019-12-23 21:11 src/pao_input.F
-rw-r--r--       14083 2019-12-23 21:11 src/input_cp2k_pwdft.F
-rw-r--r--       42972 2019-12-23 21:11 src/atom_output.F
-rw-r--r--       22764 2019-12-23 21:11 src/qs_fb_hash_table_types.F
-rw-r--r--       14658 2019-12-23 21:11 src/qs_ot_eigensolver.F
-rw-r--r--       13628 2019-12-23 21:11 src/atom_basis.F
-rw-r--r--      118427 2019-12-23 21:11 src/task_list_methods.F
-rw-r--r--       12825 2019-12-23 21:11 src/qs_dftb_dispersion.F
-rw-r--r--       23593 2019-12-23 21:11 src/kg_tnadd_mat.F
-rw-r--r--        5578 2019-12-23 21:11 src/qs_fb_input.F
-rw-r--r--       26176 2019-12-23 21:11 src/cell_methods.F
-rw-r--r--       38388 2019-12-23 21:11 src/force_field_types.F
drwxrwxr-x           0 2019-12-23 21:21 src/arnoldi/
-rw-r--r--       26037 2019-12-23 21:11 src/arnoldi/arnoldi_api.F
-rw-r--r--         187 2019-12-23 21:11 src/arnoldi/PACKAGE
-rw-r--r--       20043 2019-12-23 21:11 src/arnoldi/arnoldi_data_methods.F
-rw-r--r--        6676 2019-12-23 21:11 src/arnoldi/arnoldi_data_selection.f90
-rw-r--r--        2023 2019-12-23 21:11 src/arnoldi/arnoldi.fypp
-rw-r--r--        5835 2019-12-23 21:11 src/arnoldi/arnoldi_data_manipulation.f90
-rw-r--r--       51386 2019-12-23 21:11 src/arnoldi/arnoldi_methods.F
-rw-r--r--       21628 2019-12-23 21:11 src/arnoldi/arnoldi_geev.F
-rw-r--r--       16480 2019-12-23 21:11 src/arnoldi/arnoldi_types.F
-rw-r--r--       17813 2019-12-23 21:11 src/qs_kinetic.F
-rw-r--r--       89215 2019-12-23 21:11 src/mp2_cphf.F
-rw-r--r--       16706 2019-12-23 21:11 src/xtb_ehess.F
-rw-r--r--       29655 2019-12-23 21:11 src/restraint.F
-rw-r--r--       14691 2019-12-23 21:11 src/pwdft_environment_types.F
-rw-r--r--      105150 2019-12-23 21:11 src/admm_methods.F
-rw-r--r--       51511 2019-12-23 21:11 src/qs_linres_nmr_shift.F
-rw-r--r--        8588 2019-12-23 21:11 src/qs_tddfpt_module.F
-rw-r--r--       38071 2019-12-23 21:11 src/qs_scf_methods.F
-rw-r--r--       48599 2019-12-23 21:11 src/qs_scf_output.F
-rw-r--r--       12378 2019-12-23 21:11 src/qmmm_force.F
-rw-r--r--       66870 2019-12-23 21:11 src/qs_operators_ao.F
-rw-r--r--       21778 2019-12-23 21:11 src/ls_matrix_exp.F
-rw-r--r--       68553 2019-12-23 21:11 src/ewalds_multipole_sr.fypp
-rw-r--r--       31280 2019-12-23 21:11 src/negf_control_types.F
-rw-r--r--       69028 2019-12-23 21:11 src/qs_linres_current_utils.F
-rw-r--r--        1692 2019-12-23 21:11 src/mdctrl_types.F
-rw-r--r--        8236 2019-12-23 21:11 src/mixed_environment.F
-rw-r--r--       20874 2019-12-23 21:11 src/input_cp2k_negf.F
-rw-r--r--       69439 2019-12-23 21:11 src/qs_fb_filter_matrix_methods.F
-rw-r--r--        7955 2019-12-23 21:11 src/negf_subgroup_types.F
-rw-r--r--       23182 2019-12-23 21:11 src/optbas_fenv_manipulation.F
-rw-r--r--        4987 2019-12-23 21:11 src/simpar_types.F
-rw-r--r--       13527 2019-12-23 21:11 src/fist_efield_methods.F
-rw-r--r--       31661 2019-12-23 21:11 src/qs_oce_methods.F
-rw-r--r--       18524 2019-12-23 21:11 src/qs_efield_local.F
-rw-r--r--       28330 2019-12-23 21:11 src/ri_environment_methods.F
-rw-r--r--      103306 2019-12-23 21:11 src/mp2_ri_grad.F
-rw-r--r--       49031 2019-12-23 21:11 src/rpa_communication.F
-rw-r--r--       38734 2019-12-23 21:11 src/qs_scf_lanczos.F
-rw-r--r--       37192 2019-12-23 21:11 src/qs_scf_post_se.F
-rw-r--r--       13066 2019-12-23 21:11 src/qs_spin_orbit.F
-rw-r--r--        9241 2019-12-23 21:11 src/qmmm_links_methods.F
-rw-r--r--        6234 2019-12-23 21:11 src/lri_compression.F
-rw-r--r--       48786 2019-12-23 21:11 src/qs_linres_op.F
-rw-r--r--         173 2019-12-23 21:11 src/README.md
-rw-r--r--       25682 2019-12-23 21:11 src/qs_scf_types.F
-rw-r--r--       28321 2019-12-23 21:11 src/pao_param_linpot.F
-rw-r--r--       26747 2019-12-23 21:11 src/qs_o3c_types.F
-rw-r--r--       45078 2019-12-23 21:11 src/qs_linres_epr_ownutils.F
-rw-r--r--       11542 2019-12-23 21:11 src/qs_fb_trial_fns_types.F
-rw-r--r--       11639 2019-12-23 21:11 src/transport_env_types.F
-rw-r--r--       23754 2019-12-23 21:11 src/molden_utils.F
-rw-r--r--       40033 2019-12-23 21:11 src/topology_gromos.F
-rw-r--r--       65270 2019-12-23 21:11 src/qs_fb_com_tasks_types.F
-rw-r--r--       72262 2019-12-23 21:11 src/qs_linres_types.F
-rw-r--r--        7051 2019-12-23 21:11 src/pao_param_fock.F
-rw-r--r--       30719 2019-12-23 21:11 src/minbas_wfn_analysis.F
-rw-r--r--       40754 2019-12-23 21:11 src/preconditioner_makes.F
-rw-r--r--       15814 2019-12-23 21:11 src/pexsi_types.F
-rw-r--r--       64921 2019-12-23 21:11 src/qmmm_gaussian_input.F
-rw-r--r--       15623 2019-12-23 21:11 src/fist_neighbor_list_control.F
-rw-r--r--        4950 2019-12-23 21:11 src/qs_energy.F
-rw-r--r--       61200 2019-12-23 21:11 src/qs_mo_io.F
-rw-r--r--      142469 2019-12-23 21:11 src/xas_tdp_methods.F
-rw-r--r--        7790 2019-12-23 21:11 src/semi_empirical_int3_utils.F
-rw-r--r--       49643 2019-12-23 21:11 src/qs_ot_types.F
-rw-r--r--      135018 2019-12-23 21:11 src/input_cp2k_subsys.F
-rw-r--r--      136521 2019-12-23 21:11 src/input_cp2k_mm.F
-rw-r--r--        4153 2019-12-23 21:11 src/qs_commutators.F
-rw-r--r--       58077 2019-12-23 21:11 src/dm_ls_scf.F
-rw-r--r--       23259 2019-12-23 21:11 src/pao_linpot_rotinv.F
-rw-r--r--        1425 2019-12-23 21:11 src/pilaenv_hack.F
-rw-r--r--       69017 2019-12-23 21:11 src/qs_ot.F
-rw-r--r--       70643 2019-12-23 21:11 src/library_tests.F
-rw-r--r--       34533 2019-12-23 21:11 src/manybody_potential.F
-rw-r--r--       74518 2019-12-23 21:11 src/input_cp2k_poisson.F
-rw-r--r--        4235 2019-12-23 21:11 src/fist_energy_types.F
-rw-r--r--       18335 2019-12-23 21:11 src/fermi_utils.F
-rw-r--r--       52231 2019-12-23 21:11 src/input_cp2k_free_energy.F
-rw-r--r--       34999 2019-12-23 21:11 src/qs_density_mixing_types.F
-rw-r--r--       38614 2019-12-23 21:11 src/mulliken.F
-rw-r--r--      119079 2019-12-23 21:11 src/almo_scf.F
-rw-r--r--       43735 2019-12-23 21:11 src/cp_ddapc_util.F
-rw-r--r--       24084 2019-12-23 21:11 src/rt_propagation_forces.F
-rw-r--r--       12126 2019-12-23 21:11 src/qs_ks_apply_restraints.F
-rw-r--r--       71205 2019-12-23 21:11 src/molsym.F
-rw-r--r--        7745 2019-12-23 21:11 src/qs_energy_types.F
-rw-r--r--       31679 2019-12-23 21:11 src/hartree_local_methods.F
-rw-r--r--       10697 2019-12-23 21:11 src/qs_elf_methods.F
-rw-r--r--        6180 2019-12-23 21:11 src/farming_types.F
-rw-r--r--       24952 2019-12-23 21:11 src/rpa_axk.F
-rw-r--r--       43279 2019-12-23 21:11 src/generic_os_integrals.F
-rw-r--r--       16227 2019-12-23 21:11 src/pao_main.F
-rw-r--r--       36354 2019-12-23 21:11 src/gauss_colloc.F
-rw-r--r--       69928 2019-12-23 21:11 src/qs_dispersion_nonloc.F
-rw-r--r--       35632 2019-12-23 21:11 src/qs_dftb_coulomb.F
-rw-r--r--        8837 2019-12-23 21:11 src/dm_ls_scf_types.F
-rw-r--r--        9312 2019-12-23 21:11 src/manybody_quip.F
-rw-r--r--       58936 2019-12-23 21:11 src/kpoint_methods.F
-rw-r--r--       13501 2019-12-23 21:11 src/pao_types.F
-rw-r--r--       32612 2019-12-23 21:11 src/sirius_interface.F
-rw-r--r--       77933 2019-12-23 21:11 src/qs_linres_atom_current.F
-rw-r--r--       16228 2019-12-23 21:11 src/lri_ks_methods.F
-rw-r--r--       19262 2019-12-23 21:11 src/qs_mo_types.F
-rw-r--r--       41883 2019-12-23 21:11 src/cp_ddapc_methods.F
-rw-r--r--       46064 2019-12-23 21:11 src/se_fock_matrix_integrals.F
-rw-r--r--       35659 2019-12-23 21:11 src/core_ppl.F
-rw-r--r--       46766 2019-12-23 21:11 src/qs_overlap.F
-rw-r--r--      126823 2019-12-23 21:11 src/input_cp2k_colvar.F
-rw-r--r--       82996 2019-12-23 21:11 src/qs_environment.F
-rw-r--r--       40080 2019-12-23 21:11 src/hfx_screening_methods.F
-rw-r--r--      152840 2019-12-23 21:11 src/xas_tdp_atom.F
-rw-r--r--       66565 2019-12-23 21:11 src/mp2_direct_method.F
-rw-r--r--       63452 2019-12-23 21:11 src/input_constants.F
-rw-r--r--        9703 2019-12-23 21:11 src/hirshfeld_types.F
-rw-r--r--      117498 2019-12-23 21:11 src/eip_silicon.F
-rw-r--r--       12005 2019-12-23 21:11 src/group_dist_types.F
-rw-r--r--       90926 2019-12-23 21:11 src/mp2.F
-rw-r--r--        8958 2019-12-23 21:11 src/qs_dispersion_types.F
-rw-r--r--       25751 2019-12-23 21:11 src/population_analyses.F
-rw-r--r--        4379 2019-12-23 21:11 src/qmmmx_types.F
-rw-r--r--      103393 2019-12-23 21:11 src/hfx_types.F
-rw-r--r--       25906 2019-12-23 21:11 src/hfx_communication.F
-rw-r--r--       27556 2019-12-23 21:11 src/cp_ddapc_forces.F
-rw-r--r--        6136 2019-12-23 21:11 src/cp_realspace_grid_cube.F
-rw-r--r--       27434 2019-12-23 21:11 src/kg_correction.F
-rw-r--r--       36849 2019-12-23 21:11 src/qs_fb_buffer_types.F
-rw-r--r--       18488 2019-12-23 21:11 src/qs_dftb3_methods.F
-rw-r--r--       41015 2019-12-23 21:11 src/constraint_3x3.F
-rw-r--r--       14534 2019-12-23 21:11 src/qs_subsys_types.F
-rw-r--r--        5220 2019-12-23 21:11 src/sockets.c
-rw-r--r--        9322 2019-12-23 21:11 src/sap_kind_types.F
-rw-r--r--       61005 2019-12-23 21:11 src/atom_xc.F
-rw-r--r--        5142 2019-12-23 21:11 src/cp_realspace_grid_init.F
-rw-r--r--       19579 2019-12-23 21:11 src/ewald_pw_types.F
-rw-r--r--       42071 2019-12-23 21:11 src/force_fields_ext.F
-rw-r--r--       26688 2019-12-23 21:11 src/fist_nonbond_env_types.F
-rw-r--r--       17088 2019-12-23 21:11 src/qs_core_energies.F
-rw-r--r--       11802 2019-12-23 21:11 src/eip_environment.F
-rw-r--r--       12933 2019-12-23 21:11 src/mao_basis.F
-rw-r--r--        3624 2019-12-23 21:11 src/semi_empirical_expns3_types.F
-rw-r--r--       30617 2019-12-23 21:11 src/qs_cdft_types.F
-rw-r--r--       45140 2019-12-23 21:11 src/particle_methods.F
-rw-r--r--       46262 2019-12-23 21:11 src/semi_empirical_types.F
drwxrwxr-x           0 2019-12-23 21:21 src/metadyn_tools/
-rw-r--r--          86 2019-12-23 21:11 src/metadyn_tools/PACKAGE
-rw-r--r--       26556 2019-12-23 21:11 src/metadyn_tools/graph.F
-rw-r--r--       29963 2019-12-23 21:11 src/metadyn_tools/graph_methods.F
-rw-r--r--        9503 2019-12-23 21:11 src/metadyn_tools/graph_utils.F
-rw-r--r--       18233 2019-12-23 21:11 src/qs_dispersion_utils.F
-rw-r--r--      173115 2019-12-23 21:11 src/mp2_integrals.F
-rw-r--r--       15648 2019-12-23 21:11 src/pao_param.F
-rw-r--r--       38966 2019-12-23 21:11 src/kpoint_types.F
-rw-r--r--       24035 2019-12-23 21:11 src/qs_external_potential.F
-rw-r--r--      119808 2019-12-23 21:11 src/hfx_derivatives.F
-rw-r--r--       21154 2019-12-23 21:11 src/ct_types.F
-rw-r--r--       27247 2019-12-23 21:11 src/ewald_environment_types.F
-rw-r--r--       24714 2019-12-23 21:11 src/atoms_input.F
-rw-r--r--       29613 2019-12-23 21:11 src/hirshfeld_methods.F
-rw-r--r--        7803 2019-12-23 21:11 src/extended_system_types.F
-rw-r--r--        9860 2019-12-23 21:11 src/atomic_charges.F
-rw-r--r--       19806 2019-12-23 21:11 src/stm_images.F
-rw-r--r--       17720 2019-12-23 21:11 src/minbas_methods.F
-rw-r--r--       39331 2019-12-23 21:11 src/qs_fb_atomic_matrix_methods.F
-rw-r--r--        9509 2019-12-23 21:11 src/virial_methods.F
-rw-r--r--       28204 2019-12-23 21:11 src/core_ppnl.F
-rw-r--r--       13746 2019-12-23 21:11 src/qs_subsys_methods.F
-rw-r--r--       55921 2019-12-23 21:11 src/rpa_gw_ic.F
-rw-r--r--       19586 2019-12-23 21:11 src/dm_ls_chebyshev.F
-rw-r--r--       76783 2019-12-23 21:11 src/mp2_optimize_ri_basis.F
-rw-r--r--       37943 2019-12-23 21:11 src/rpa_kpoints.F
-rw-r--r--       15420 2019-12-23 21:11 src/qs_basis_gradient.F
-rw-r--r--          57 2019-12-23 21:11 src/semi_empirical_int_args.h
-rw-r--r--        9810 2019-12-23 21:11 src/qs_external_density.F
-rw-r--r--       30155 2019-12-23 21:11 src/xray_diffraction.F
-rw-r--r--       11160 2019-12-23 21:11 src/optimize_basis_types.F
-rw-r--r--       19899 2019-12-23 21:11 src/embed_types.F
-rw-r--r--       12525 2019-12-23 21:11 src/qmmmx_force.F
-rw-r--r--       33917 2019-12-23 21:11 src/qs_dftb_parameters.F
-rw-r--r--       40708 2019-12-23 21:11 src/input_restart_force_eval.F
-rw-r--r--        9669 2019-12-23 21:11 src/cp_dbcsr_diag.F
-rw-r--r--       18973 2019-12-23 21:11 src/qs_energy_utils.F
-rw-r--r--       10495 2019-12-23 21:11 src/qs_loc_states.F
drwxrwxr-x           0 2019-12-23 21:21 src/pw_env/
-rw-r--r--         148 2019-12-23 21:11 src/pw_env/PACKAGE
-rw-r--r--       11921 2019-12-23 21:11 src/pw_env/cp_spline_utils.F
-rw-r--r--       15464 2019-12-23 21:11 src/pw_env/rs_pw_interface.F
-rw-r--r--        7369 2019-12-23 21:11 src/pw_env/gaussian_gridlevels.F
-rw-r--r--       11790 2019-12-23 21:11 src/pw_env/pw_env_types.F
-rw-r--r--        5770 2019-12-23 21:11 src/qs_charges_types.F
-rw-r--r--       23291 2019-12-23 21:11 src/admm_types.F
-rw-r--r--       23751 2019-12-23 21:11 src/qs_loc_types.F
-rw-r--r--        7835 2019-12-23 21:11 src/admm_utils.F
-rw-r--r--       70109 2019-12-23 21:11 src/qmmm_tb_methods.F
-rw-r--r--       38300 2019-12-23 21:11 src/fist_pol_scf.F
-rw-r--r--      125808 2019-12-23 21:11 src/rpa_gw_kpoints.F
-rw-r--r--       70560 2019-12-23 21:11 src/f77_interface.F
-rw-r--r--        4720 2019-12-23 21:11 src/qmmmx_create.F
-rw-r--r--      193630 2019-12-23 21:11 src/qs_tddfpt2_methods.F
-rw-r--r--       25799 2019-12-23 21:11 src/qs_rho0_methods.F
-rw-r--r--       39967 2019-12-23 21:11 src/dm_ls_scf_curvy.F
-rw-r--r--       44255 2019-12-23 21:11 src/constraint.F
-rw-r--r--       28208 2019-12-23 21:11 src/xtb_parameters.F
-rw-r--r--       46093 2019-12-23 21:11 src/qs_interactions.F
-rw-r--r--       91159 2019-12-23 21:11 src/input_cp2k_mp2.F
-rw-r--r--        2439 2019-12-23 21:11 src/call_collocate_omp.f90
-rw-r--r--       75590 2019-12-23 21:11 src/qs_environment_types.F
-rw-r--r--       21560 2019-12-23 21:11 src/qs_environment_methods.F
-rw-r--r--       18095 2019-12-23 21:11 src/ewald_methods_tb.F
-rw-r--r--       88519 2019-12-23 21:11 src/qs_ks_utils.F
-rw-r--r--       75332 2019-12-23 21:11 src/qs_vxc_atom.F
-rw-r--r--        4159 2019-12-23 21:11 src/qs_gamma2kp.F
-rw-r--r--        6895 2019-12-23 21:11 src/csvr_system_utils.F
-rw-r--r--       18663 2019-12-23 21:11 src/statistical_methods.F
-rw-r--r--       25318 2019-12-23 21:11 src/kpoint_coulomb_2c.F
-rw-r--r--       54240 2019-12-23 21:11 src/atom_kind_orbitals.F
-rw-r--r--       45721 2019-12-23 21:11 src/xtb_coulomb.F
-rw-r--r--       44765 2019-12-23 21:11 src/kg_energy_corrections.F
-rw-r--r--       24242 2019-12-23 21:11 src/libint_2c_3c.F
-rw-r--r--       56725 2019-12-23 21:11 src/qs_rho_atom_methods.F
-rw-r--r--       12708 2019-12-23 21:11 src/molecular_dipoles.F
-rw-r--r--       17834 2019-12-23 21:11 src/qs_rho_types.F
-rw-r--r--       45561 2019-12-23 21:11 src/qs_linres_epr_nablavks.F
-rw-r--r--       17445 2019-12-23 21:11 src/qs_tensors_types.F
-rw-r--r--        3777 2019-12-23 21:11 src/mixed_energy_types.F
-rw-r--r--       20821 2019-12-23 21:11 src/qmmm_per_elpot.F
-rw-r--r--       18300 2019-12-23 21:11 src/replica_types.F
-rw-r--r--        7866 2019-12-23 21:11 src/qs_gapw_densities.F
-rw-r--r--        9147 2019-12-23 21:11 src/xc_adiabatic_utils.F
-rw-r--r--      551575 2019-12-23 21:11 src/input_cp2k_dft.F
-rw-r--r--      106510 2019-12-23 21:11 src/force_fields_input.F
-rw-r--r--         550 2019-12-23 21:11 src/negf_integr_utils.fypp
-rw-r--r--        4192 2019-12-23 21:11 src/qs_oce_types.F
-rw-r--r--       25635 2019-12-23 21:11 src/admm_dm_methods.F
-rw-r--r--       39658 2019-12-23 21:11 src/rpa_rse.F
-rw-r--r--       65488 2019-12-23 21:11 src/rpa_gw_im_time_util.F
-rw-r--r--       11817 2019-12-23 21:11 src/localization_tb.F
-rw-r--r--       46961 2019-12-23 21:11 src/qs_pdos.F
-rw-r--r--       12801 2019-12-23 21:11 src/pwdft_environment.F
-rw-r--r--        8666 2019-12-23 21:11 src/ewald_pw_methods.F
-rw-r--r--       16233 2019-12-23 21:11 src/commutator_rkinetic.F
-rw-r--r--       20757 2019-12-23 21:11 src/libint_wrapper.F
-rw-r--r--       33450 2019-12-23 21:11 src/qs_scf_loop_utils.F
-rw-r--r--       12360 2019-12-23 21:11 src/mixed_environment_utils.F
-rw-r--r--      178992 2019-12-23 21:11 src/force_fields_all.F
-rw-r--r--        5859 2019-12-23 21:11 src/qs_ks_qmmm_types.F
-rw-r--r--       10847 2019-12-23 21:11 src/cp_external_control.F
-rw-r--r--        2256 2019-12-23 21:11 src/domain_submatrix_types.F
-rw-r--r--       70070 2019-12-23 21:11 src/qs_cdft_utils.F
-rw-r--r--       82287 2019-12-23 21:11 src/qmmm_init.F
-rw-r--r--        7249 2019-12-23 21:11 src/external_potential_methods.F
-rw-r--r--       14198 2019-12-23 21:11 src/molecular_moments.F
-rw-r--r--        5773 2019-12-23 21:11 src/qs_tddfpt_types.F
-rw-r--r--       64945 2019-12-23 21:11 src/domain_submatrix_methods.F
-rw-r--r--       36819 2019-12-23 21:11 src/paw_proj_set_types.F
-rw-r--r--       33289 2019-12-23 21:11 src/hfx_pair_list_methods.F
-rw-r--r--       38405 2019-12-23 21:11 src/qmmm_types_low.F
-rw-r--r--        4569 2019-12-23 21:11 src/qs_linres_nmr_epr_common_utils.F
drwxrwxr-x           0 2019-12-23 21:21 src/start/
-rw-r--r--         182 2019-12-23 21:11 src/start/PACKAGE
-rw-r--r--       13296 2019-12-23 21:11 src/start/cp2k.F
-rw-r--r--       27554 2019-12-23 21:11 src/start/libcp2k.F
-rw-r--r--       10600 2019-12-23 21:11 src/start/libcp2k.h
-rw-r--r--       42413 2019-12-23 21:11 src/start/cp2k_shell.F
drwxrwxr-x           0 2019-12-23 21:21 src/start/python/
-rw-r--r--        1012 2019-12-23 21:11 src/start/python/README.md
-rwxr-xr-x         526 2019-12-23 21:11 src/start/python/setup.py
-rwxr-xr-x        1692 2019-12-23 21:11 src/start/python/sample_force_env.py
-rw-r--r--        5847 2019-12-23 21:11 src/start/python/cp2k.pyx
drwxrwxr-x           0 2019-12-23 21:21 src/start/python/test/
-rwxr-xr-x        1536 2019-12-23 21:11 src/start/python/test/test_standalone.py
-rwxr-xr-x        2160 2019-12-23 21:11 src/start/python/test/test_force_env.py
-rw-r--r--       46156 2019-12-23 21:11 src/start/cp2k_runs.F
-rw-r--r--        3036 2019-12-23 21:11 src/start/libcp2k_unittest.c
-rw-r--r--      150486 2019-12-23 21:11 src/start/input_cp2k_motion.F
-rw-r--r--       69198 2019-12-23 21:11 src/start/input_cp2k.F
-rw-r--r--       26077 2019-12-23 21:11 src/atom_admm_methods.F
-rw-r--r--        2351 2019-12-23 21:11 src/call_collocate.f90
-rw-r--r--       23319 2019-12-23 21:11 src/cp_ddapc_types.F
-rw-r--r--       28859 2019-12-23 21:11 src/cp_ddapc.F
-rw-r--r--       31619 2019-12-23 21:11 src/qmmm_util.F
-rw-r--r--        8630 2019-12-23 21:11 src/basis_set_output.F
-rw-r--r--       14626 2019-12-23 21:11 src/xas_control.F
-rw-r--r--       36002 2019-12-23 21:11 src/qs_outer_scf.F
-rw-r--r--      173269 2019-12-23 21:11 src/qs_scf_post_gpw.F
-rw-r--r--       37159 2019-12-23 21:11 src/topology_types.F
-rw-r--r--       57243 2019-12-23 21:11 src/topology_util.F
-rw-r--r--       26586 2019-12-23 21:11 src/mp2_eri_gpw.F
-rw-r--r--       22960 2019-12-23 21:11 src/input_optimize_basis.F
-rw-r--r--       35613 2019-12-23 21:11 src/xas_tp_scf.F
-rw-r--r--       43179 2019-12-23 21:11 src/qs_scf_block_davidson.F
-rw-r--r--       39010 2019-12-23 21:11 src/qs_fb_distribution_methods.F
-rw-r--r--      170443 2019-12-23 21:11 src/qs_collocate_density.F
-rw-r--r--       50831 2019-12-23 21:11 src/semi_empirical_int_gks.F
-rw-r--r--       46286 2019-12-23 21:11 src/shg_integrals_test.F
-rw-r--r--       14130 2019-12-23 21:11 src/pao_ml_neuralnet.F
-rw-r--r--       59403 2019-12-23 21:11 src/constraint_4x6.F
-rw-r--r--       12218 2019-12-23 21:11 src/qs_rho_atom_types.F
-rw-r--r--       12501 2019-12-23 21:11 src/qs_fermi_contact.F
-rw-r--r--       23915 2019-12-23 21:11 src/xas_restart.F
-rw-r--r--       34329 2019-12-23 21:11 src/qs_vxc.F
-rw-r--r--       18645 2019-12-23 21:11 src/pao_ml_descriptor.F
drwxrwxr-x           0 2019-12-23 21:21 src/dbcsrx/
-rw-r--r--         113 2019-12-23 21:11 src/dbcsrx/PACKAGE
-rw-r--r--         461 2019-12-23 21:11 src/dbcsrx/hash_table_types.f90
-rw-r--r--       47983 2019-12-23 21:11 src/dbcsrx/dbcsr_vector.F
-rw-r--r--        5676 2019-12-23 21:11 src/dbcsrx/hash_table.f90
-rw-r--r--        8042 2019-12-23 21:11 src/qs_energy_matrix_w.F
-rw-r--r--       14106 2019-12-23 21:11 src/input_optimize_input.F
-rw-r--r--        4026 2019-12-23 21:11 src/task_list_types.F
-rw-r--r--        3091 2019-12-23 21:11 src/pair_potential_coulomb.F
-rw-r--r--       42116 2019-12-23 21:11 src/qs_p_env_methods.F
-rw-r--r--       79593 2019-12-23 21:11 src/input_cp2k_qmmm.F
-rw-r--r--       42929 2019-12-23 21:11 src/matrix_exp.F
-rw-r--r--       26359 2019-12-23 21:11 src/qs_tddfpt_eigensolver.F
-rw-r--r--        9316 2019-12-23 21:11 src/semi_empirical_int_debug.h
-rw-r--r--       25679 2019-12-23 21:11 src/almo_scf_types.F
-rw-r--r--       73877 2019-12-23 21:11 src/qs_ks_methods.F
-rw-r--r--        8658 2019-12-23 21:11 src/hfx_get_pmax_val.f90
-rw-r--r--       13075 2019-12-23 21:11 src/se_fock_matrix.F
-rw-r--r--       73767 2019-12-23 21:11 src/ct_methods.F
-rw-r--r--        4256 2019-12-23 21:11 src/input_restart_rng.F
-rw-r--r--       26997 2019-12-23 21:11 src/mp2_setup.F
-rw-r--r--       36004 2019-12-23 21:11 src/qs_diis.F
-rw-r--r--        8432 2019-12-23 21:11 src/topology_xyz.F
-rw-r--r--       56992 2019-12-23 21:11 src/qmmm_image_charge.F
-rw-r--r--        4248 2019-12-23 21:11 src/qs_gcp_types.F
-rw-r--r--      281538 2019-12-23 21:11 src/colvar_methods.F
-rw-r--r--       47136 2019-12-23 21:11 src/wannier90.F
-rw-r--r--       66718 2019-12-23 21:11 src/input_cp2k_check.F
-rw-r--r--      111395 2019-12-23 21:11 src/mixed_cdft_utils.F
-rw-r--r--       15677 2019-12-23 21:11 src/pair_potential_util.F
-rw-r--r--       11646 2019-12-23 21:11 src/input_cp2k_embed.F
-rw-r--r--       65655 2019-12-23 21:11 src/lri_environment_types.F
-rw-r--r--       58459 2019-12-23 21:11 src/optimize_basis_utils.F
drwxrwxr-x           0 2019-12-23 21:21 src/mpiwrap/
-rw-r--r--          98 2019-12-23 21:11 src/mpiwrap/PACKAGE
-rw-r--r--        1448 2019-12-23 21:11 src/mpiwrap/message_passing.fypp
-rw-r--r--      147674 2019-12-23 21:11 src/mpiwrap/message_passing.f90
-rw-r--r--      182362 2019-12-23 21:11 src/mpiwrap/message_passing.F
-rw-r--r--      350476 2019-12-23 21:11 src/semi_empirical_parameters.F
-rw-r--r--       33280 2019-12-23 21:11 src/lri_integrals.F
-rw-r--r--      119987 2019-12-23 21:11 src/hfx_load_balance_methods.F
-rw-r--r--       16736 2019-12-23 21:11 src/input_cp2k_field.F
-rw-r--r--       83456 2019-12-23 21:11 src/qs_loc_utils.F
-rw-r--r--       55196 2019-12-23 21:11 src/dm_ls_scf_methods.F
-rw-r--r--        2951 2019-12-23 21:11 src/exclusion_types.F
-rw-r--r--       39479 2019-12-23 21:11 src/qs_modify_pab_block.F
-rw-r--r--       65832 2019-12-23 21:11 src/mp2_weights.F
-rw-r--r--       44280 2019-12-23 21:11 src/qmmm_gpw_energy.F
-rw-r--r--        7275 2019-12-23 21:11 src/qs_kpp1_env_types.F
-rw-r--r--       75931 2019-12-23 21:11 src/se_core_matrix.F
-rw-r--r--       15505 2019-12-23 21:11 src/qs_gcp_utils.F
-rw-r--r--       53346 2019-12-23 21:11 src/qs_integrate_potential_single.F
-rw-r--r--       15214 2019-12-23 21:11 src/cp_dbcsr_cholesky.F
-rw-r--r--       15389 2019-12-23 21:11 src/pao_optimizer.F
-rw-r--r--       38947 2019-12-23 21:11 src/topology_coordinate_util.F
-rw-r--r--       25686 2019-12-23 21:11 src/qs_linres_module.F
-rw-r--r--       18726 2019-12-23 21:11 src/qs_local_properties.F
-rw-r--r--       54443 2019-12-23 21:11 src/semi_empirical_int_num.F
-rw-r--r--        3549 2019-12-23 21:11 src/fist_efield_types.F
-rw-r--r--       42781 2019-12-23 21:11 src/qs_neighbor_list_types.F
-rw-r--r--       72149 2019-12-23 21:11 src/qs_gspace_mixing.F
-rw-r--r--       18128 2019-12-23 21:11 src/qmmm_se_forces.F
-rw-r--r--        9390 2019-12-23 21:11 src/mixed_main.F
-rw-r--r--       73021 2019-12-23 21:11 src/topology_constraint_util.F
-rw-r--r--       51217 2019-12-23 21:11 src/qs_ks_types.F
-rw-r--r--       20218 2019-12-23 21:11 src/qs_nl_hash_table_types.F
-rw-r--r--       53794 2019-12-23 21:11 src/qs_linres_issc_utils.F
-rw-r--r--       23072 2019-12-23 21:11 src/almo_scf_diis_types.F
-rw-r--r--       90611 2019-12-23 21:11 src/qmmm_gpw_forces.F
-rw-r--r--       13825 2019-12-23 21:11 src/qs_condnum.F
-rw-r--r--       22633 2019-12-23 21:11 src/cryssym.F
-rw-r--r--       69971 2019-12-23 21:11 src/mp2_eri.F
-rw-r--r--       15049 2019-12-23 21:11 src/spglib_f08.F
-rw-r--r--        4982 2019-12-23 21:11 src/admm_dm_types.F
-rw-r--r--       41618 2019-12-23 21:11 src/fist_neighbor_lists.F
-rw-r--r--       13081 2019-12-23 21:11 src/mm_collocate_potential.F
-rw-r--r--       29451 2019-12-23 21:11 src/distribution_2d_types.F
-rw-r--r--       10305 2019-12-23 21:11 src/qs_loc_dipole.F
-rw-r--r--       84345 2019-12-23 21:11 src/dft_plus_u.F
-rw-r--r--       29358 2019-12-23 21:11 src/constraint_util.F
-rw-r--r--       55381 2019-12-23 21:11 src/qs_sccs.F
-rw-r--r--        7909 2019-12-23 21:11 src/rel_control_types.F
-rw-r--r--      185013 2019-12-23 21:11 src/rpa_im_time.F
-rw-r--r--        7238 2019-12-23 21:11 src/outer_scf_control_types.F
-rw-r--r--        6764 2019-12-23 21:11 src/negf_green_cache.F
-rw-r--r--       34555 2019-12-23 21:11 src/qs_force.F
-rw-r--r--       35641 2019-12-23 21:11 src/dm_ls_scf_qs.F
-rw-r--r--       35825 2019-12-23 21:11 src/mixed_cdft_types.F
-rw-r--r--       41488 2019-12-23 21:11 src/cp_eri_mme_interface.F
-rw-r--r--       89138 2019-12-23 21:11 src/qs_linres_methods.F
drwxrwxr-x           0 2019-12-23 21:21 src/subsys/
-rw-r--r--        4497 2019-12-23 21:11 src/subsys/damping_dipole_types.F
-rw-r--r--        1111 2019-12-23 21:11 src/subsys/particle_list_types.F
-rw-r--r--         244 2019-12-23 21:11 src/subsys/PACKAGE
-rw-r--r--       15402 2019-12-23 21:11 src/subsys/force_field_kind_types.F
-rw-r--r--       10609 2019-12-23 21:11 src/subsys/particle_types.F
-rw-r--r--        7558 2019-12-23 21:11 src/subsys/shell_potential_types.F
-rw-r--r--        1125 2019-12-23 21:11 src/subsys/atomic_kind_list_types.F
-rw-r--r--       17495 2019-12-23 21:11 src/subsys/atomic_kind_types.F
-rw-r--r--        7664 2019-12-23 21:11 src/subsys/atprop_types.F
-rw-r--r--        5825 2019-12-23 21:11 src/subsys/subsys_list.fypp
-rw-r--r--        1111 2019-12-23 21:11 src/subsys/molecule_list_types.F
-rw-r--r--       57059 2019-12-23 21:11 src/subsys/molecule_kind_types.F
-rw-r--r--        9417 2019-12-23 21:11 src/subsys/multipole_types.F
-rw-r--r--       12004 2019-12-23 21:11 src/subsys/virial_types.F
-rw-r--r--      136191 2019-12-23 21:11 src/subsys/external_potential_types.F
-rw-r--r--       96059 2019-12-23 21:11 src/subsys/colvar_types.F
-rw-r--r--       32830 2019-12-23 21:11 src/subsys/cp_subsys_types.F
-rw-r--r--        1078 2019-12-23 21:11 src/subsys/molecule_kind_list_types.F
-rw-r--r--       24509 2019-12-23 21:11 src/subsys/molecule_types.F
-rw-r--r--       36420 2019-12-23 21:11 src/subsys/cell_types.F
-rw-r--r--       11121 2019-12-23 21:11 src/rmsd.F
-rw-r--r--       92899 2019-12-23 21:11 src/rpa_util.F
-rw-r--r--       74730 2019-12-23 21:11 src/almo_scf_qs.F
-rw-r--r--       15885 2019-12-23 21:11 src/qs_active_space_types.F
-rw-r--r--       75652 2019-12-23 21:11 src/iterate_matrix.F
-rw-r--r--       78039 2019-12-23 21:11 src/hfx_libint_interface.F
-rw-r--r--        7382 2019-12-23 21:11 src/qs_dftb_types.F
-rw-r--r--       10699 2019-12-23 21:11 src/qs_wf_history_types.F
-rw-r--r--       12946 2019-12-23 21:11 src/semi_empirical_store_int_types.F
drwxrwxr-x           0 2019-12-23 21:21 src/input/
-rw-r--r--       31657 2019-12-23 21:11 src/input/input_val_types.F
-rw-r--r--        4109 2019-12-23 21:11 src/input/cp_parser_ilist_methods.F
-rw-r--r--         113 2019-12-23 21:11 src/input/PACKAGE
-rw-r--r--        1274 2019-12-23 21:11 src/input/cp_linked_list_input.F
-rw-r--r--       14275 2019-12-23 21:11 src/input/cp_parser_types.F
-rw-r--r--        3448 2019-12-23 21:11 src/input/cp_parser_status_types.F
-rw-r--r--        7477 2019-12-23 21:11 src/input/cp_parser_buffer_types.F
-rw-r--r--       27529 2019-12-23 21:11 src/input/cp_parser_inpp_methods.F
-rw-r--r--       57803 2019-12-23 21:11 src/input/cp_parser_methods.F
-rw-r--r--        9266 2019-12-23 21:11 src/input/input_enumeration_types.F
-rw-r--r--       31799 2019-12-23 21:11 src/input/input_parsing.F
-rw-r--r--        4652 2019-12-23 21:11 src/input/cp_parser_inpp_types.F
-rw-r--r--       87736 2019-12-23 21:11 src/input/input_section_types.F
-rw-r--r--        2902 2019-12-23 21:11 src/input/cp_parser_ilist_types.F
-rw-r--r--       57552 2019-12-23 21:11 src/input/cp_output_handling.F
-rw-r--r--       39567 2019-12-23 21:11 src/input/input_keyword_types.F
-rw-r--r--        5994 2019-12-23 21:11 src/al_system_types.F
-rw-r--r--       20586 2019-12-23 21:11 src/kpoint_io.F
-rw-r--r--       26342 2019-12-23 21:11 src/debug_os_integrals.F
-rw-r--r--       31907 2019-12-23 21:11 src/input_cp2k_resp.F
-rw-r--r--       14306 2019-12-23 21:11 src/mscfg_types.F
-rw-r--r--       73642 2019-12-23 21:11 src/mp2_ri_grad_util.F
-rw-r--r--        7162 2019-12-23 21:11 src/negf_vectors.F
-rw-r--r--       76488 2019-12-23 21:11 src/qs_scf_diagonalization.F
-rw-r--r--       39374 2019-12-23 21:11 src/lri_forces.F
-rw-r--r--      121260 2019-12-23 21:11 src/atom_types.F
-rw-r--r--       10507 2019-12-23 21:11 src/splines_methods.F
-rw-r--r--      153243 2019-12-23 21:11 src/mp2_ri_gpw.F
-rw-r--r--       17865 2019-12-23 21:11 src/xtb_types.F
-rw-r--r--        7597 2019-12-23 21:11 src/input_cp2k_eip.F
-rw-r--r--         656 2019-12-23 21:11 src/mod.header
-rw-r--r--       55215 2019-12-23 21:11 src/input_cp2k_almo.F
-rw-r--r--       14884 2019-12-23 21:11 src/farming_methods.F
-rw-r--r--       65900 2019-12-23 21:11 src/distribution_methods.F
-rw-r--r--       10780 2019-12-23 21:11 src/surface_dipole.F
-rw-r--r--       24230 2019-12-23 21:11 src/graphcon.F
-rw-r--r--       49581 2019-12-23 21:11 src/pair_potential.F
-rw-r--r--      161300 2019-12-23 21:11 src/qs_dispersion_pairpot.F
-rw-r--r--       15826 2019-12-23 21:11 src/semi_empirical_utils.F
-rw-r--r--       43286 2019-12-23 21:11 src/input_cp2k_global.F
-rw-r--r--      120752 2019-12-23 21:11 src/semi_empirical_int_utils.F
-rw-r--r--       11121 2019-12-23 21:11 src/topology_cp2k.F
-rw-r--r--      192180 2019-12-23 21:11 src/xas_tdp_utils.F
-rw-r--r--       89195 2019-12-23 21:11 src/qs_resp.F
-rw-r--r--       24258 2019-12-23 21:11 src/negf_integr_cc.F
-rw-r--r--        6162 2019-12-23 21:11 src/pme_tools.F
-rw-r--r--       54202 2019-12-23 21:11 src/qs_loc_methods.F
-rw-r--r--       92342 2019-12-23 21:11 src/qs_localization_methods.F
-rw-r--r--       26827 2019-12-23 21:11 src/almo_scf_env_methods.F
-rw-r--r--      146699 2019-12-23 21:11 src/almo_scf_methods.F
-rw-r--r--        4940 2019-12-23 21:11 src/fist_main.F
-rw-r--r--        8178 2019-12-23 21:11 src/qs_loc_molecules.F
-rw-r--r--        3534 2019-12-23 21:11 src/se_fock_matrix_dbg.F
-rw-r--r--        9661 2019-12-23 21:11 src/semi_empirical_expns3_methods.F
-rw-r--r--       25957 2019-12-23 21:11 src/kg_vertex_coloring_methods.F
-rw-r--r--       56078 2019-12-23 21:11 src/fist_nonbond_force.F
-rw-r--r--        9090 2019-12-23 21:11 src/moments_utils.F
-rw-r--r--       64572 2019-12-23 21:11 src/xtb_matrices.F
drwxrwxr-x           0 2019-12-23 21:21 src/emd/
-rw-r--r--         206 2019-12-23 21:11 src/emd/PACKAGE
-rw-r--r--       24849 2019-12-23 21:11 src/emd/rt_propagation_utils.F
-rw-r--r--       21573 2019-12-23 21:11 src/emd/rt_delta_pulse.F
-rw-r--r--       20346 2019-12-23 21:11 src/emd/rt_propagator_init.F
-rw-r--r--       38978 2019-12-23 21:11 src/emd/rt_propagation_methods.F
-rw-r--r--       21584 2019-12-23 21:11 src/emd/rt_make_propagators.F
-rw-r--r--       35358 2019-12-23 21:11 src/emd/rt_propagation_output.F
-rw-r--r--        7089 2019-12-23 21:11 src/emd/rt_hfx_utils.F
-rw-r--r--       36144 2019-12-23 21:11 src/atom_upf.F
-rw-r--r--       16788 2019-12-23 21:11 src/qs_force_types.F
-rw-r--r--       13643 2019-12-23 21:11 src/qs_gcp_method.F
-rw-r--r--       17557 2019-12-23 21:11 src/negf_green_methods.F
-rw-r--r--        6897 2019-12-23 21:11 src/cp_gemm_interface.F
-rw-r--r--       22565 2019-12-23 21:11 src/ewalds.F
-rw-r--r--       50389 2019-12-23 21:11 src/metadynamics_utils.F
-rw-r--r--      143146 2019-12-23 21:11 src/hfx_energy_potential.F
-rw-r--r--       20322 2019-12-23 21:11 src/input_cp2k_motion_print.F
drwxrwxr-x           0 2019-12-23 21:21 src/pw/
-rw-r--r--         130 2019-12-23 21:11 src/pw/PACKAGE
drwxrwxr-x           0 2019-12-23 21:21 src/pw/cuda/
-rw-r--r--          88 2019-12-23 21:11 src/pw/cuda/PACKAGE
-rw-r--r--        1324 2019-12-23 21:11 src/pw/cuda/pw_cuda_utils.h
-rw-r--r--        2042 2019-12-23 21:11 src/pw/cuda/fft_cuda_utils.cu
-rw-r--r--       34656 2019-12-23 21:11 src/pw/cuda/pw_cuda_z.cu
-rw-r--r--        5605 2019-12-23 21:11 src/pw/cuda/pw_cuda_utils.cu
-rw-r--r--       12647 2019-12-23 21:11 src/pw/cuda/fft_cuda_z.cu
-rw-r--r--        2099 2019-12-23 21:11 src/pw/cuda/fft_cuda.h
-rw-r--r--        3636 2019-12-23 21:11 src/pw/cuda/pw_cuda.h
-rw-r--r--        1539 2019-12-23 21:11 src/pw/cuda/fft_cuda_internal.h
-rw-r--r--         464 2019-12-23 21:11 src/pw/cuda/fft_cuda_utils.h
-rw-r--r--        9424 2019-12-23 21:11 src/pw/pw_types.F
-rw-r--r--      102474 2019-12-23 21:11 src/pw/ps_implicit_methods.F
-rw-r--r--       15199 2019-12-23 21:11 src/pw/cube_utils.F
-rw-r--r--        4775 2019-12-23 21:11 src/pw/pw_grid_types.F
-rw-r--r--      176912 2019-12-23 21:11 src/pw/pw_spline_utils.F
-rw-r--r--       32038 2019-12-23 21:11 src/pw/pw_pool_types.F
drwxrwxr-x           0 2019-12-23 21:21 src/pw/fft/
-rw-r--r--         112 2019-12-23 21:11 src/pw/fft/PACKAGE
-rw-r--r--      139160 2019-12-23 21:11 src/pw/fft/mltfftsg_tools.F
-rw-r--r--        1022 2019-12-23 21:11 src/pw/fft/fft_kinds.F
-rw-r--r--        2280 2019-12-23 21:11 src/pw/fft/fft_plan.F
-rw-r--r--       10638 2019-12-23 21:11 src/pw/fft/fft_lib.F
-rw-r--r--       46218 2019-12-23 21:11 src/pw/fft/fftw3_lib.F
-rw-r--r--        5836 2019-12-23 21:11 src/pw/fft/fftsg_lib.F
-rw-r--r--       78151 2019-12-23 21:11 src/pw/dirichlet_bc_methods.F
-rw-r--r--       13767 2019-12-23 21:11 src/pw/ps_wavelet_scaling_function.F
-rw-r--r--        4798 2019-12-23 21:11 src/pw/lgrid_types.F
-rw-r--r--        1306 2019-12-23 21:11 src/pw/cp_linked_list_pw.F
-rw-r--r--      139978 2019-12-23 21:11 src/pw/fft_tools.F
-rw-r--r--       43671 2019-12-23 21:11 src/pw/dgs.F
-rw-r--r--       27104 2019-12-23 21:11 src/pw/pw_poisson_methods.F
drwxrwxr-x           0 2019-12-23 21:21 src/pw/fpga/
-rw-r--r--       11231 2019-12-23 21:11 src/pw/fpga/opencl_utils.c
-rw-r--r--          65 2019-12-23 21:11 src/pw/fpga/PACKAGE
-rw-r--r--        1594 2019-12-23 21:11 src/pw/fpga/opencl_utils.h
-rw-r--r--         859 2019-12-23 21:11 src/pw/fpga/README.md
-rw-r--r--       12569 2019-12-23 21:11 src/pw/fpga/fft_fpga.c
-rw-r--r--        1493 2019-12-23 21:11 src/pw/fpga/fft_fpga.h
-rw-r--r--       95884 2019-12-23 21:11 src/pw/realspace_grid_types.F
-rw-r--r--       19939 2019-12-23 21:11 src/pw/ps_wavelet_methods.F
-rw-r--r--        6693 2019-12-23 21:11 src/pw/ps_implicit_types.F
-rw-r--r--       85967 2019-12-23 21:11 src/pw/ps_wavelet_base.F
-rw-r--r--       40873 2019-12-23 21:11 src/pw/pw_cuda.F
-rw-r--r--       61533 2019-12-23 21:11 src/pw/dct.F
-rw-r--r--      104343 2019-12-23 21:11 src/pw/ps_wavelet_fft3d.F
-rw-r--r--       12994 2019-12-23 21:11 src/pw/pw_grid_info.F
-rw-r--r--       10803 2019-12-23 21:11 src/pw/pw_fpga.F
-rw-r--r--       65941 2019-12-23 21:11 src/pw/ps_wavelet_kernel.F
-rw-r--r--       43671 2019-12-23 21:11 src/pw/dielectric_methods.F
-rw-r--r--        6725 2019-12-23 21:11 src/pw/fast.F
-rw-r--r--       24131 2019-12-23 21:11 src/pw/ps_wavelet_util.F
-rw-r--r--       10282 2019-12-23 21:11 src/pw/mt_util.F
-rw-r--r--       24413 2019-12-23 21:11 src/pw/lazy.F
-rw-r--r--        5795 2019-12-23 21:11 src/pw/dg_types.F
-rw-r--r--        7346 2019-12-23 21:11 src/pw/dielectric_types.F
-rw-r--r--       90737 2019-12-23 21:11 src/pw/pw_grids.F
-rw-r--r--       21119 2019-12-23 21:11 src/pw/rs_methods.F
-rw-r--r--       11529 2019-12-23 21:11 src/pw/dg_rho0_types.F
-rw-r--r--        2890 2019-12-23 21:11 src/pw/ps_wavelet_types.F
-rw-r--r--       43403 2019-12-23 21:11 src/pw/realspace_grid_cube.F
-rw-r--r--       15931 2019-12-23 21:11 src/pw/dirichlet_bc_types.F
-rw-r--r--       30698 2019-12-23 21:11 src/pw/pw_poisson_types.F
-rw-r--r--       80539 2019-12-23 21:11 src/pw/pw_methods.F
drwxrwxr-x           0 2019-12-23 21:21 src/common/
-rw-r--r--       25220 2019-12-23 21:11 src/common/cp_files.F
-rw-r--r--        1242 2019-12-23 21:11 src/common/list_routinereport.F
-rw-r--r--        2330 2019-12-23 21:11 src/common/linear_systems.F
-rw-r--r--         134 2019-12-23 21:11 src/common/PACKAGE
-rw-r--r--        2937 2019-12-23 21:11 src/common/timings_base_type.F
-rw-r--r--        2434 2019-12-23 21:11 src/common/cuda_nvtx_cu.cu
-rw-r--r--       12292 2019-12-23 21:11 src/common/mathconstants.F
-rw-r--r--       11200 2019-12-23 21:11 src/common/cp_array_utils.F
-rw-r--r--        2068 2019-12-23 21:11 src/common/timings_types.F
-rw-r--r--        1244 2019-12-23 21:11 src/common/list_callstackentry.F
-rw-r--r--       79787 2019-12-23 21:11 src/common/t_sh_p_s_c.F
-rw-r--r--       10156 2019-12-23 21:11 src/common/distribution_1d_types.F
-rw-r--r--        9619 2019-12-23 21:11 src/common/cp_error_handling.F
-rw-r--r--        1338 2019-12-23 21:11 src/common/structure_factor_types.F
-rw-r--r--        9277 2019-12-23 21:11 src/common/cp_para_env.F
-rw-r--r--       12255 2019-12-23 21:11 src/common/util.F
-rw-r--r--        8639 2019-12-23 21:11 src/common/bessel_lib.F
-rw-r--r--        6099 2019-12-23 21:11 src/common/print_messages.F
-rw-r--r--       38980 2019-12-23 21:11 src/common/cp_log_handling.F
-rw-r--r--       59870 2019-12-23 21:11 src/common/spherical_harmonics.F
-rw-r--r--       11646 2019-12-23 21:11 src/common/physcon.F
-rw-r--r--        1010 2019-12-23 21:11 src/common/cp_array_utils.fypp
-rw-r--r--      199937 2019-12-23 21:11 src/common/bibliography.F
-rw-r--r--       17540 2019-12-23 21:11 src/common/gamma.F
-rw-r--r--       22750 2019-12-23 21:11 src/common/cp_linked_list.fypp
-rw-r--r--       15216 2019-12-23 21:11 src/common/lapack.F
-rw-r--r--       23168 2019-12-23 21:11 src/common/memory_utilities.F
-rw-r--r--       22901 2019-12-23 21:11 src/common/timings.F
-rw-r--r--       69852 2019-12-23 21:11 src/common/powell.F
-rw-r--r--       21257 2019-12-23 21:11 src/common/cp_result_methods.F
-rw-r--r--       46781 2019-12-23 21:11 src/common/fparser.F
-rw-r--r--       30677 2019-12-23 21:11 src/common/reference_manager.F
-rw-r--r--       14687 2019-12-23 21:11 src/common/cp_min_heap.F
-rw-r--r--        5225 2019-12-23 21:11 src/common/cuda_profiling.F
-rw-r--r--       20082 2019-12-23 21:11 src/common/splines.F
-rw-r--r--        7882 2019-12-23 21:11 src/common/structure_factors.F
-rw-r--r--       63612 2019-12-23 21:11 src/common/mathlib.F
-rw-r--r--       38326 2019-12-23 21:11 src/common/xml_parser.F
-rw-r--r--       80110 2019-12-23 21:11 src/common/string_utilities.F
-rw-r--r--       53515 2019-12-23 21:11 src/common/kahan_sum.F
-rw-r--r--        3796 2019-12-23 21:11 src/common/cp_para_types.F
-rw-r--r--        2169 2019-12-23 21:11 src/common/cp_array_sort.F
-rw-r--r--        2657 2019-12-23 21:11 src/common/routine_map.F
-rw-r--r--        8529 2019-12-23 21:11 src/common/eigenvalueproblems.F
-rw-r--r--        7069 2019-12-23 21:11 src/common/cg_test.F
-rw-r--r--       64741 2019-12-23 21:11 src/common/cp_units.F
-rw-r--r--        1979 2019-12-23 21:11 src/common/callgraph.F
-rw-r--r--        1228 2019-12-23 21:11 src/common/list_timerenv.F
-rw-r--r--       16848 2019-12-23 21:11 src/common/hash_map.fypp
-rw-r--r--       15469 2019-12-23 21:11 src/common/list.fypp
-rw-r--r--        1238 2019-12-23 21:11 src/common/list_routinestat.F
-rw-r--r--       53644 2019-12-23 21:11 src/common/parallel_rng_types.F
-rw-r--r--        3383 2019-12-23 21:11 src/common/list.F
-rw-r--r--       62274 2019-12-23 21:11 src/common/periodic_table.F
-rw-r--r--       13269 2019-12-23 21:11 src/common/cp_iter_types.F
-rw-r--r--       35625 2019-12-23 21:11 src/common/lebedev.F
-rw-r--r--        1694 2019-12-23 21:11 src/common/sort_m.f90
-rw-r--r--       14655 2019-12-23 21:11 src/common/whittaker.F
-rw-r--r--       17322 2019-12-23 21:11 src/common/timings_report.F
-rw-r--r--       10046 2019-12-23 21:11 src/common/string_table.F
-rw-r--r--        5208 2019-12-23 21:11 src/common/array_sort.fypp
-rw-r--r--        3924 2019-12-23 21:11 src/common/glob_matching.F
-rw-r--r--       98274 2019-12-23 21:11 src/common/t_c_g0.F
-rw-r--r--       17196 2019-12-23 21:11 src/common/cp_result_types.F
-rw-r--r--       41456 2019-12-23 21:11 src/manybody_siepmann.F
-rw-r--r--       19279 2019-12-23 21:11 src/qs_energy_window.F
-rw-r--r--       30062 2019-12-23 21:11 src/bsse.F
-rw-r--r--        4709 2019-12-23 21:11 src/taper_types.F
-rw-r--r--      109263 2019-12-23 21:11 src/cp_control_utils.F
-rw-r--r--       70243 2019-12-23 21:11 src/qs_initial_guess.F
-rw-r--r--       34716 2019-12-23 21:11 src/cp_dbcsr_cp2k_link.F
-rw-r--r--       29593 2019-12-23 21:11 src/cp_dbcsr_output.F
-rw-r--r--       21486 2019-12-23 21:11 src/xas_env_types.F
-rw-r--r--       37157 2019-12-23 21:11 src/negf_matrix_utils.F
-rw-r--r--       36964 2019-12-23 21:11 src/qs_integrate_potential_product.F
-rw-r--r--        2659 2019-12-23 21:11 src/mao_types.F
-rw-r--r--        9879 2019-12-23 21:11 src/atom_optimization.F
drwxrwxr-x           0 2019-12-23 21:21 src/swarm/
-rw-r--r--         173 2019-12-23 21:11 src/swarm/PACKAGE
-rw-r--r--       16288 2019-12-23 21:11 src/swarm/swarm_master.F
-rw-r--r--       24658 2019-12-23 21:11 src/swarm/glbopt_mincrawl.F
-rw-r--r--        6867 2019-12-23 21:11 src/swarm/swarm_worker.F
-rw-r--r--        6339 2019-12-23 21:11 src/swarm/swarm_input.F
-rw-r--r--       16488 2019-12-23 21:11 src/swarm/glbopt_input.F
-rw-r--r--       14284 2019-12-23 21:11 src/swarm/glbopt_minhop.F
-rw-r--r--       13077 2019-12-23 21:11 src/swarm/swarm.F
-rw-r--r--       38709 2019-12-23 21:11 src/swarm/swarm_message.F
-rw-r--r--       16777 2019-12-23 21:11 src/swarm/glbopt_master.F
-rw-r--r--       19946 2019-12-23 21:11 src/swarm/swarm_mpi.F
-rw-r--r--       15302 2019-12-23 21:11 src/swarm/glbopt_history.F
-rw-r--r--       18238 2019-12-23 21:11 src/swarm/glbopt_worker.F
-rw-r--r--       38594 2019-12-23 21:11 src/input_cp2k_constraints.F
-rw-r--r--       27590 2019-12-23 21:11 src/qs_electric_field_gradient.F
-rw-r--r--       41466 2019-12-23 21:11 src/qs_ks_atom.F
-rw-r--r--       14821 2019-12-23 21:11 src/se_fock_matrix_exchange.F
-rw-r--r--        6998 2019-12-23 21:11 src/global_types.F
-rw-r--r--       73541 2019-12-23 21:11 src/force_fields_util.F
-rw-r--r--        9997 2019-12-23 21:11 src/s_square_methods.F
-rw-r--r--       40675 2019-12-23 21:11 src/transport.F
-rw-r--r--       24379 2019-12-23 21:11 src/replica_methods.F
-rw-r--r--       10699 2019-12-23 21:11 src/lri_optimize_ri_basis_types.F
-rw-r--r--       14508 2019-12-23 21:11 src/pao_potentials.F
-rw-r--r--       21641 2019-12-23 21:11 src/qs_epr_hyp.F
-rw-r--r--       55138 2019-12-23 21:11 src/qs_wf_history_methods.F
-rw-r--r--       11535 2019-12-23 21:11 src/kg_environment_types.F
-rw-r--r--       29065 2019-12-23 21:11 src/mol_force.F
-rw-r--r--       18343 2019-12-23 21:11 src/qs_fb_env_types.F
-rw-r--r--       24483 2019-12-23 21:11 src/qs_cdft_scf_utils.F
-rw-r--r--        3162 2019-12-23 21:11 src/qs_hash_table_functions.F
-rw-r--r--       12499 2019-12-23 21:11 src/negf_integr_utils.F
-rw-r--r--       23866 2019-12-23 21:11 src/hfx_compression_methods.F
-rw-r--r--       95310 2019-12-23 21:11 src/topology_generate_util.F
-rw-r--r--       11666 2019-12-23 21:11 src/negf_atom_map.F
drwxrwxr-x           0 2019-12-23 21:21 data/
-rw-r--r--      125802 2019-12-23 21:11 data/GTH_POTENTIALS
-rw-r--r--    10009940 2019-12-23 21:11 data/rVV10_kernel_table.dat
-rw-r--r--       32194 2019-12-23 21:11 data/xTB_parameters
-rw-r--r--     1959318 2019-12-23 21:11 data/dftd3.dat
-rw-r--r--       37261 2019-12-23 21:11 data/BASIS_RI_cc-TZ
-rw-r--r--       81571 2019-12-23 21:11 data/BASIS_pob
-rw-r--r--      126074 2019-12-23 21:11 data/BASIS_MOLOPT
-rw-r--r--        2630 2019-12-23 21:11 data/ALL_POTENTIALS
-rw-r--r--      223481 2019-12-23 21:11 data/ECP_POTENTIALS
-rw-r--r--         447 2019-12-23 21:11 data/MM_POTENTIAL
-rw-r--r--        5528 2019-12-23 21:11 data/BASIS_ZIJLSTRA
-rw-r--r--    10009940 2019-12-23 21:11 data/vdW_kernel_table.dat
-rw-r--r--         116 2019-12-23 21:11 data/README
-rw-r--r--    12496176 2019-12-23 21:11 data/t_c_g.dat
-rw-r--r--       17509 2019-12-23 21:11 data/BASIS_LRIGPW_AUXMOLOPT
-rw-r--r--       91811 2019-12-23 21:11 data/nm12_parameters.xml
-rw-r--r--       17275 2019-12-23 21:11 data/HFX_BASIS
-rw-r--r--      136036 2019-12-23 21:11 data/POTENTIAL
-rw-r--r--       23527 2019-12-23 21:11 data/BASIS_MOLOPT_LnPP1
-rw-r--r--     1733268 2019-12-23 21:11 data/EMSL_BASIS_SETS
-rw-r--r--       51210 2019-12-23 21:11 data/BASIS_MINIX
-rw-r--r--        5447 2019-12-23 21:11 data/LnPP1_POTENTIALS
-rw-r--r--      194745 2019-12-23 21:11 data/BASIS_SET
-rw-r--r--        2106 2019-12-23 21:11 data/HF_POTENTIALS
-rw-r--r--    13284480 2019-12-23 21:11 data/t_sh_p_s_c.dat
-rw-r--r--      179850 2019-12-23 21:11 data/BASIS_MOLOPT_UCL
-rw-r--r--      258169 2019-12-23 21:11 data/BASIS_def2_QZVP_RI_ALL
-rw-r--r--      189911 2019-12-23 21:11 data/BASIS_ADMM_MOLOPT
drwxrwxr-x           0 2019-12-23 21:21 data/DFTB/
-rw-r--r--       11129 2019-12-23 21:11 data/DFTB/uff_table
drwxrwxr-x           0 2019-12-23 21:21 data/DFTB/scc/
-rw-r--r--       98594 2019-12-23 21:11 data/DFTB/scc/nc.spl
-rw-r--r--       52047 2019-12-23 21:11 data/DFTB/scc/oh_modi.spl
-rw-r--r--       11129 2019-12-23 21:11 data/DFTB/scc/uff_table
-rw-r--r--      160025 2019-12-23 21:11 data/DFTB/scc/cp.spl
-rw-r--r--      222234 2019-12-23 21:11 data/DFTB/scc/sp.spl
-rw-r--r--       71663 2019-12-23 21:11 data/DFTB/scc/hs.spl
-rw-r--r--      104056 2019-12-23 21:11 data/DFTB/scc/pn.spl
-rw-r--r--       96557 2019-12-23 21:11 data/DFTB/scc/sn.spl
-rw-r--r--      162679 2019-12-23 21:11 data/DFTB/scc/op.spl
-rw-r--r--       71663 2019-12-23 21:11 data/DFTB/scc/sh.spl
-rw-r--r--      258463 2019-12-23 21:11 data/DFTB/scc/znzn.spl
-rw-r--r--      214312 2019-12-23 21:11 data/DFTB/scc/ss.spl
-rw-r--r--      220124 2019-12-23 21:11 data/DFTB/scc/pp.spl
-rw-r--r--       54022 2019-12-23 21:11 data/DFTB/scc/hn.spl
-rw-r--r--       50950 2019-12-23 21:11 data/DFTB/scc/oh.spl
-rw-r--r--      155557 2019-12-23 21:11 data/DFTB/scc/ns.spl
-rw-r--r--      190638 2019-12-23 21:11 data/DFTB/scc/czn.spl
-rw-r--r--      119838 2019-12-23 21:11 data/DFTB/scc/znc.spl
-rw-r--r--       97529 2019-12-23 21:11 data/DFTB/scc/sc.spl
-rw-r--r--       99723 2019-12-23 21:11 data/DFTB/scc/on.spl
-rw-r--r--      122332 2019-12-23 21:11 data/DFTB/scc/znn.spl
-rw-r--r--       73227 2019-12-23 21:11 data/DFTB/scc/ph.spl
-rw-r--r--      119910 2019-12-23 21:11 data/DFTB/scc/zno.spl
-rw-r--r--      156529 2019-12-23 21:11 data/DFTB/scc/cs.spl
-rw-r--r--       29217 2019-12-23 21:11 data/DFTB/scc/hh.spl
-rw-r--r--      222234 2019-12-23 21:11 data/DFTB/scc/ps.spl
-rw-r--r--       98651 2019-12-23 21:11 data/DFTB/scc/nn.spl
-rw-r--r--       52047 2019-12-23 21:11 data/DFTB/scc/ho_modi.spl
-rw-r--r--      163056 2019-12-23 21:11 data/DFTB/scc/np.spl
-rw-r--r--      103679 2019-12-23 21:11 data/DFTB/scc/po.spl
-rw-r--r--       51654 2019-12-23 21:11 data/DFTB/scc/hc.spl
-rw-r--r--       73227 2019-12-23 21:11 data/DFTB/scc/hp.spl
-rw-r--r--       98550 2019-12-23 21:11 data/DFTB/scc/co.spl
-rw-r--r--         541 2019-12-23 21:11 data/DFTB/scc/scc_parameter
-rw-r--r--      189412 2019-12-23 21:11 data/DFTB/scc/ozn.spl
-rw-r--r--      263010 2019-12-23 21:11 data/DFTB/scc/szn.spl
-rw-r--r--      263010 2019-12-23 21:11 data/DFTB/scc/zns.spl
-rw-r--r--       98594 2019-12-23 21:11 data/DFTB/scc/cn.spl
-rw-r--r--      104075 2019-12-23 21:11 data/DFTB/scc/oo_modi.spl
-rw-r--r--      101025 2019-12-23 21:11 data/DFTB/scc/pc.spl
-rw-r--r--      193132 2019-12-23 21:11 data/DFTB/scc/nzn.spl
-rw-r--r--       54022 2019-12-23 21:11 data/DFTB/scc/nh.spl
-rw-r--r--       51654 2019-12-23 21:11 data/DFTB/scc/ch.spl
-rw-r--r--       98066 2019-12-23 21:11 data/DFTB/scc/so.spl
-rw-r--r--      157066 2019-12-23 21:11 data/DFTB/scc/os.spl
-rw-r--r--       50950 2019-12-23 21:11 data/DFTB/scc/ho.spl
-rw-r--r--       98550 2019-12-23 21:11 data/DFTB/scc/oc.spl
-rw-r--r--       99723 2019-12-23 21:11 data/DFTB/scc/no.spl
-rw-r--r--       89176 2019-12-23 21:11 data/DFTB/scc/hzn.spl
-rw-r--r--       98733 2019-12-23 21:11 data/DFTB/scc/cc.spl
-rw-r--r--       98276 2019-12-23 21:11 data/DFTB/scc/oo.spl
-rw-r--r--       89176 2019-12-23 21:11 data/DFTB/scc/znh.spl
drwxrwxr-x           0 2019-12-23 21:21 data/DFTB/nonscc/
-rw-r--r--       24201 2019-12-23 21:11 data/DFTB/nonscc/clcl_exp
-rw-r--r--       14655 2019-12-23 21:11 data/DFTB/nonscc/ss
-rw-r--r--       90973 2019-12-23 21:11 data/DFTB/nonscc/oc
-rw-r--r--       90927 2019-12-23 21:11 data/DFTB/nonscc/nc
-rw-r--r--       28559 2019-12-23 21:11 data/DFTB/nonscc/csc
-rw-r--r--        9210 2019-12-23 21:11 data/DFTB/nonscc/cf
-rw-r--r--      202378 2019-12-23 21:11 data/DFTB/nonscc/sisi-d
-rw-r--r--       18223 2019-12-23 21:11 data/DFTB/nonscc/scc
-rw-r--r--       26227 2019-12-23 21:11 data/DFTB/nonscc/nana_exp
-rw-r--r--       90990 2019-12-23 21:11 data/DFTB/nonscc/csi
-rw-r--r--       46791 2019-12-23 21:11 data/DFTB/nonscc/sih
-rw-r--r--       14644 2019-12-23 21:11 data/DFTB/nonscc/mos
-rw-r--r--       30042 2019-12-23 21:11 data/DFTB/nonscc/snb
-rw-r--r--       25905 2019-12-23 21:11 data/DFTB/nonscc/kcl_exp
-rw-r--r--       90967 2019-12-23 21:11 data/DFTB/nonscc/bc
-rw-r--r--       91004 2019-12-23 21:11 data/DFTB/nonscc/bb
-rw-r--r--       18224 2019-12-23 21:11 data/DFTB/nonscc/scn
-rw-r--r--       20085 2019-12-23 21:11 data/DFTB/nonscc/pp
-rw-r--r--       85950 2019-12-23 21:11 data/DFTB/nonscc/osi
-rw-r--r--       91040 2019-12-23 21:11 data/DFTB/nonscc/oo
-rw-r--r--      147609 2019-12-23 21:11 data/DFTB/nonscc/osi-d
-rw-r--r--       25690 2019-12-23 21:11 data/DFTB/nonscc/nacl_exp
-rw-r--r--       90969 2019-12-23 21:11 data/DFTB/nonscc/bn
-rw-r--r--        4427 2019-12-23 21:11 data/DFTB/nonscc/bh
-rw-r--r--        9457 2019-12-23 21:11 data/DFTB/nonscc/fc
-rw-r--r--        2808 2019-12-23 21:11 data/DFTB/nonscc/fh
-rw-r--r--       26729 2019-12-23 21:11 data/DFTB/nonscc/hh
-rw-r--r--       22473 2019-12-23 21:11 data/DFTB/nonscc/smo
-rw-r--r--        4427 2019-12-23 21:11 data/DFTB/nonscc/hb
-rw-r--r--       28550 2019-12-23 21:11 data/DFTB/nonscc/nsc
-rw-r--r--       24432 2019-12-23 21:11 data/DFTB/nonscc/clli_exp
-rw-r--r--       90959 2019-12-23 21:11 data/DFTB/nonscc/sin
-rw-r--r--       82565 2019-12-23 21:11 data/DFTB/nonscc/sio
-rw-r--r--       25738 2019-12-23 21:11 data/DFTB/nonscc/lili_exp
-rw-r--r--       90959 2019-12-23 21:11 data/DFTB/nonscc/on
-rw-r--r--       90968 2019-12-23 21:11 data/DFTB/nonscc/cb
-rw-r--r--       55284 2019-12-23 21:11 data/DFTB/nonscc/scsc
-rw-r--r--       46813 2019-12-23 21:11 data/DFTB/nonscc/nh
-rw-r--r--       90969 2019-12-23 21:11 data/DFTB/nonscc/sio-d
-rw-r--r--       91008 2019-12-23 21:11 data/DFTB/nonscc/cc
-rw-r--r--       38460 2019-12-23 21:11 data/DFTB/nonscc/nbnb
-rw-r--r--       26194 2019-12-23 21:11 data/DFTB/nonscc/kk_exp
-rw-r--r--       66951 2019-12-23 21:11 data/DFTB/nonscc/sih-d
-rw-r--r--       91016 2019-12-23 21:11 data/DFTB/nonscc/nn
-rw-r--r--       46816 2019-12-23 21:11 data/DFTB/nonscc/oh
-rw-r--r--       25879 2019-12-23 21:11 data/DFTB/nonscc/clk_exp
-rw-r--r--       25550 2019-12-23 21:11 data/DFTB/nonscc/clna_exp
-rw-r--r--       29673 2019-12-23 21:11 data/DFTB/nonscc/momo
-rw-r--r--       90927 2019-12-23 21:11 data/DFTB/nonscc/cn
-rw-r--r--         533 2019-12-23 21:11 data/DFTB/nonscc/nonscc_parameter
-rw-r--r--        3559 2019-12-23 21:11 data/DFTB/nonscc/hh0
-rw-r--r--       90959 2019-12-23 21:11 data/DFTB/nonscc/nsi
-rw-r--r--       91021 2019-12-23 21:11 data/DFTB/nonscc/sisi
-rw-r--r--       90971 2019-12-23 21:11 data/DFTB/nonscc/co
-rw-r--r--        9146 2019-12-23 21:11 data/DFTB/nonscc/ff
-rw-r--r--       46794 2019-12-23 21:11 data/DFTB/nonscc/ch
-rw-r--r--       90959 2019-12-23 21:11 data/DFTB/nonscc/no
-rw-r--r--       20954 2019-12-23 21:11 data/DFTB/nonscc/nbs
-rw-r--r--       24794 2019-12-23 21:11 data/DFTB/nonscc/licl_exp
-rw-r--r--       90989 2019-12-23 21:11 data/DFTB/nonscc/sic
-rw-r--r--       90965 2019-12-23 21:11 data/DFTB/nonscc/nb
-rw-r--r--        5498 2019-12-23 21:11 data/NLCC_POTENTIALS
-rw-r--r--      189331 2019-12-23 21:11 data/ALL_BASIS_SETS
-rw-r--r--      119403 2019-12-23 21:11 data/GTH_BASIS_SETS
-rw-r--r--       57524 2019-12-23 21:11 data/BASIS_ADMM
drwxrwxr-x           0 2019-12-23 21:21 data/xc_section/
-rw-r--r--         677 2019-12-23 21:11 data/xc_section/vdW-DF-cx.sec
-rw-r--r--        1135 2019-12-23 21:11 data/xc_section/vdW-DF-cx0p.sec
-rw-r--r--         614 2019-12-23 21:11 data/xc_section/vdW-DF1-C09.sec
-rw-r--r--         650 2019-12-23 21:11 data/xc_section/vdW-DF2.sec
-rw-r--r--         118 2019-12-23 21:11 data/xc_section/PBE.sec
-rw-r--r--         634 2019-12-23 21:11 data/xc_section/vdW-DF-optPBE.sec
-rw-r--r--         592 2019-12-23 21:11 data/xc_section/vdW-DF2-b86r.sec
-rw-r--r--         634 2019-12-23 21:11 data/xc_section/vdW-DF-optB88.sec
-rw-r--r--        1967 2019-12-23 21:11 data/xc_section/HF-3c.sec
-rw-r--r--         700 2019-12-23 21:11 data/xc_section/vdW-DF1.sec
-rw-r--r--          45 2019-12-23 21:11 .dockerignore
-rw-r--r--       18788 2019-12-23 21:11 Makefile
-rw-r--r--        2634 2019-12-23 21:11 README.md
drwxrwxr-x           0 2019-12-23 21:21 tools/
-rwxr-xr-x        1220 2019-12-23 21:11 tools/plot_mem_from_trace.py
-rwxr-xr-x       11362 2019-12-23 21:11 tools/diff_cp2k.py
-rwxr-xr-x        1653 2019-12-23 21:11 tools/find_bitrot_code.py
drwxrwxr-x           0 2019-12-23 21:21 tools/autotune_grid/
-rw-r--r--       10659 2019-12-23 21:11 tools/autotune_grid/qs_integrate_potential.F
-rw-r--r--        2079 2019-12-23 21:11 tools/autotune_grid/options.original.f90
-rw-r--r--        4632 2019-12-23 21:11 tools/autotune_grid/prep.f90
-rw-r--r--        6821 2019-12-23 21:11 tools/autotune_grid/cube_utils.F
-rw-r--r--        6286 2019-12-23 21:11 tools/autotune_grid/util.F
-rw-r--r--         888 2019-12-23 21:11 tools/autotune_grid/config.in
-rw-r--r--        2368 2019-12-23 21:11 tools/autotune_grid/options.f90
-rw-r--r--          39 2019-12-23 21:11 tools/autotune_grid/generate.in
-rw-r--r--       42985 2019-12-23 21:11 tools/autotune_grid/generate.f90
-rw-r--r--         749 2019-12-23 21:11 tools/autotune_grid/kinds.F
-rw-r--r--        6244 2019-12-23 21:11 tools/autotune_grid/README
-rw-r--r--        7576 2019-12-23 21:11 tools/autotune_grid/orbital_pointers.F
-rw-r--r--        1145 2019-12-23 21:11 tools/autotune_grid/basic_types.F
-rw-r--r--          78 2019-12-23 21:11 tools/autotune_grid/run.in
-rw-r--r--       13034 2019-12-23 21:11 tools/autotune_grid/l_utils.F
-rw-r--r--        4746 2019-12-23 21:11 tools/autotune_grid/qs_interactions.F
-rw-r--r--        9871 2019-12-23 21:11 tools/autotune_grid/qs_collocate_density.F
-rwxr-xr-x        5873 2019-12-23 21:11 tools/autotune_grid/generate_makefile.sh
-rw-r--r--        6626 2019-12-23 21:11 tools/autotune_grid/main.F
-rw-r--r--    15328871 2019-12-23 21:11 tools/autotune_grid/data.tgz
-rwxr-xr-x        2275 2019-12-23 21:11 tools/autotune_grid/get_results.sh
drwxrwxr-x           0 2019-12-23 21:21 tools/autotune_grid/xyz_to_vab/
-rw-r--r--           9 2019-12-23 21:11 tools/autotune_grid/xyz_to_vab/requirements.txt
-rw-r--r--        2397 2019-12-23 21:11 tools/autotune_grid/xyz_to_vab/template_parser.py
-rw-r--r--      324531 2019-12-23 21:11 tools/autotune_grid/xyz_to_vab/xyz_to_vab_optimised.F
-rw-r--r--         351 2019-12-23 21:11 tools/autotune_grid/xyz_to_vab/Makefile
-rw-r--r--         749 2019-12-23 21:11 tools/autotune_grid/xyz_to_vab/kinds.F
-rw-r--r--       10194 2019-12-23 21:11 tools/autotune_grid/xyz_to_vab/xyz_to_vab_optimised.mod.template
-rw-r--r--        9199 2019-12-23 21:11 tools/autotune_grid/xyz_to_vab/xyz_to_vab.template
-rw-r--r--        3627 2019-12-23 21:11 tools/autotune_grid/xyz_to_vab/xyz_to_vab_nonunroll.template
drwxrwxr-x           0 2019-12-23 21:21 tools/scriptmini/
-rw-r--r--         201 2019-12-23 21:11 tools/scriptmini/scriptmini.in
-rwxr-xr-x         395 2019-12-23 21:11 tools/scriptmini/scriptmini_eval
-rw-r--r--         599 2019-12-23 21:11 tools/scriptmini/README
-rw-r--r--       95986 2019-12-23 21:11 tools/scriptmini/scriptmini.f90
drwxrwxr-x           0 2019-12-23 21:21 tools/cubecruncher/
-rw-r--r--         611 2019-12-23 21:11 tools/cubecruncher/Makefile
-rw-r--r--       51275 2019-12-23 21:11 tools/cubecruncher/cubecruncher.f90
-rw-r--r--        1263 2019-12-23 21:11 tools/cubecruncher/utils.f90
-rw-r--r--       40846 2019-12-23 21:11 tools/cubecruncher/periodic_table.f90
-rwxr-xr-x        1700 2019-12-23 21:11 tools/find_openmp_mistakes.py
drwxrwxr-x           0 2019-12-23 21:21 tools/prettify/
-rwxr-xr-x         973 2019-12-23 21:11 tools/prettify/prettify_test.py
-rw-r--r--         189 2019-12-23 21:11 tools/prettify/README
-rwxr-xr-x       15594 2019-12-23 21:11 tools/prettify/prettify.py
drwxrwxr-x           0 2019-12-23 21:21 tools/prettify/fprettify/
-rw-r--r--         716 2019-12-23 21:12 tools/prettify/fprettify/LICENSE
-rw-r--r--          26 2019-12-23 21:12 tools/prettify/fprettify/requirements.txt
-rwxr-xr-x        2225 2019-12-23 21:12 tools/prettify/fprettify/run_tests.py
drwxrwxr-x           0 2019-12-23 21:21 tools/prettify/fprettify/examples/
lrwxrwxrwx           0 2019-12-23 21:12 tools/prettify/fprettify/examples/example_after.f90 -> ../fortran_tests/after/example.f90
lrwxrwxrwx           0 2019-12-23 21:12 tools/prettify/fprettify/examples/example_before.f90 -> ../fortran_tests/before/example.f90
drwxrwxr-x           0 2019-12-23 21:21 tools/prettify/fprettify/.travis/
-rwxr-xr-x          91 2019-12-23 21:12 tools/prettify/fprettify/.travis/prep_regular.sh
-rwxr-xr-x         249 2019-12-23 21:12 tools/prettify/fprettify/.travis/prep_cp2k.sh
-rwxr-xr-x         261 2019-12-23 21:12 tools/prettify/fprettify/.travis/prep_rosetta.sh
-rwxr-xr-x         228 2019-12-23 21:12 tools/prettify/fprettify/.travis/prep_flap.sh
-rwxr-xr-x         243 2019-12-23 21:12 tools/prettify/fprettify/.travis/prep_wannier90.sh
-rwxr-xr-x          41 2019-12-23 21:12 tools/prettify/fprettify/.travis/prep_cron.sh
-rw-r--r--        4548 2019-12-23 21:12 tools/prettify/fprettify/README.md
drwxrwxr-x           0 2019-12-23 21:21 tools/prettify/fprettify/fortran_tests/
drwxrwxr-x           0 2019-12-23 21:21 tools/prettify/fprettify/fortran_tests/test_results/
-rw-r--r--      246144 2019-12-23 21:12 tools/prettify/fprettify/fortran_tests/test_results/expected_results
drwxrwxr-x           0 2019-12-23 21:21 tools/prettify/fprettify/fortran_tests/before/
-rw-r--r--        7007 2019-12-23 21:12 tools/prettify/fprettify/fortran_tests/before/test_fypp.f90
-rw-r--r--        1108 2019-12-23 21:12 tools/prettify/fprettify/fortran_tests/before/test_namelist_block_select.f90
-rw-r--r--        5777 2019-12-23 21:12 tools/prettify/fprettify/fortran_tests/before/example.f90
-rw-r--r--        1691 2019-12-23 21:12 tools/prettify/fprettify/fortran_tests/before/test_invalid.f90
drwxrwxr-x           0 2019-12-23 21:21 tools/prettify/fprettify/fortran_tests/after/
-rw-r--r--        6998 2019-12-23 21:12 tools/prettify/fprettify/fortran_tests/after/test_fypp.f90
-rw-r--r--        1005 2019-12-23 21:12 tools/prettify/fprettify/fortran_tests/after/test_namelist_block_select.f90
-rw-r--r--        6018 2019-12-23 21:12 tools/prettify/fprettify/fortran_tests/after/example.f90
-rw-r--r--        2232 2019-12-23 21:12 tools/prettify/fprettify/fortran_tests/after/test_invalid.f90
-rw-r--r--          34 2019-12-23 21:12 tools/prettify/fprettify/MANIFEST.in
lrwxrwxrwx           0 2019-12-23 21:12 tools/prettify/fprettify/hooks.yml -> .pre-commit-hooks.yaml
-rw-r--r--        1500 2019-12-23 21:12 tools/prettify/fprettify/.travis.yml
-rwxr-xr-x        1561 2019-12-23 21:12 tools/prettify/fprettify/setup.py
-rw-r--r--         211 2019-12-23 21:12 tools/prettify/fprettify/.pre-commit-hooks.yaml
drwxrwxr-x           0 2019-12-23 21:21 tools/prettify/fprettify/fprettify/
-rw-r--r--       60729 2019-12-23 21:12 tools/prettify/fprettify/fprettify/__init__.py
-rw-r--r--        9366 2019-12-23 21:12 tools/prettify/fprettify/fprettify/fparse_utils.py
drwxrwxr-x           0 2019-12-23 21:21 tools/prettify/fprettify/fprettify/tests/
-rw-r--r--       23418 2019-12-23 21:12 tools/prettify/fprettify/fprettify/tests/__init__.py
-rw-r--r--         331 2019-12-23 21:12 tools/prettify/fprettify/.codeclimate.yml
-rwxr-xr-x        1111 2019-12-23 21:12 tools/prettify/fprettify/fprettify.py
drwxrwxr-x           0 2019-12-23 21:21 tools/prettify/prettify_cp2k/
-rw-r--r--           0 2019-12-23 21:11 tools/prettify/prettify_cp2k/__init__.py
-rw-r--r--        6101 2019-12-23 21:11 tools/prettify/prettify_cp2k/selftest.py
-rw-r--r--       47609 2019-12-23 21:11 tools/prettify/prettify_cp2k/normalizeFortranFile.py
-rw-r--r--        1117 2019-12-23 21:11 tools/prettify/prettify_cp2k/replacer.py
drwxrwxr-x           0 2019-12-23 21:21 tools/dashboard/
-rw-r--r--        7566 2019-12-23 21:11 tools/dashboard/dashboard.conf
-rwxr-xr-x       26696 2019-12-23 21:11 tools/dashboard/generate_dashboard.py
-rwxr-xr-x       11525 2019-12-23 21:11 tools/dashboard/generate_regtest_survey.py
-rwxr-xr-x          96 2019-12-23 21:11 tools/dashboard/download_reports.sh
-rwxr-xr-x        4532 2019-12-23 21:11 tools/fix_unused_public.py
drwxrwxr-x           0 2019-12-23 21:21 tools/regtesting/
-rwxr-xr-x        1520 2019-12-23 21:11 tools/regtesting/prettify_TEST_FILES.py
-rwxr-xr-x        1176 2019-12-23 21:11 tools/regtesting/timings.py
-rwxr-xr-x        4075 2019-12-23 21:11 tools/regtesting/test_scaling.py
-rwxr-xr-x       46019 2019-12-23 21:11 tools/regtesting/do_regtest
drwxrwxr-x           0 2019-12-23 21:21 tools/regtesting/regtest_conf/
-rw-r--r--        1325 2019-12-23 21:11 tools/regtesting/regtest_conf/Linux-x86-64-gfortran-regtest.psmp.conf
-rw-r--r--        1181 2019-12-23 21:11 tools/regtesting/regtest_conf/Linux-x86-64-gfortran-static.ssmp.conf
-rw-r--r--        1197 2019-12-23 21:11 tools/regtesting/regtest_conf/Linux-x86-64-gfortran.popt.conf
-rw-r--r--        1201 2019-12-23 21:11 tools/regtesting/regtest_conf/Linux-x86-64-intel-regtest.popt.conf
-rw-r--r--        1298 2019-12-23 21:11 tools/regtesting/regtest_conf/Linux-x86-64-gfortran-regtest.pdbg.conf
-rw-r--r--        1275 2019-12-23 21:11 tools/regtesting/regtest_conf/Linux-x86-64-gfortran-regtest.sdbg.conf
-rw-r--r--        1181 2019-12-23 21:11 tools/regtesting/regtest_conf/Linux-x86-64-gfortran-static.sopt.conf
-rw-r--r--        1302 2019-12-23 21:11 tools/regtesting/regtest_conf/Linux-x86-64-gfortran-regtest.ssmp.conf
-rw-r--r--        1248 2019-12-23 21:11 tools/regtesting/regtest_conf/Linux-x86-64-gfortran.sdbg.conf
-rw-r--r--        1174 2019-12-23 21:11 tools/regtesting/regtest_conf/Linux-x86-64-gfortran.sopt.conf
-rw-r--r--        1201 2019-12-23 21:11 tools/regtesting/regtest_conf/Linux-x86-64-intel-regtest.psmp.conf
-rw-r--r--        1174 2019-12-23 21:11 tools/regtesting/regtest_conf/Linux-x86-64-gfortran.ssmp.conf
-rw-r--r--        1398 2019-12-23 21:11 tools/regtesting/regtest_conf/Linux-x86-64-gfortran.pdbg.conf
-rw-r--r--        1197 2019-12-23 21:11 tools/regtesting/regtest_conf/Linux-x86-64-gfortran.psmp.conf
-rw-r--r--       47922 2019-12-23 21:11 tools/dumpdcd.f90
drwxrwxr-x           0 2019-12-23 21:21 tools/formatting/
-rwxr-xr-x        1058 2019-12-23 21:11 tools/formatting/test_formatting.sh
drwxrwxr-x           0 2019-12-23 21:21 tools/toolchain/
-rw-r--r--        3134 2019-12-23 21:11 tools/toolchain/README_FOR_USERS.md
-rw-r--r--        6304 2019-12-23 21:11 tools/toolchain/README_FOR_DEVELOPERS.md
drwxrwxr-x           0 2019-12-23 21:21 tools/toolchain/scripts/
-rwxr-xr-x        2436 2019-12-23 21:11 tools/toolchain/scripts/install_acml.sh
-rwxr-xr-x        2002 2019-12-23 21:11 tools/toolchain/scripts/get_openblas_arch.sh
-rwxr-xr-x        6838 2019-12-23 21:11 tools/toolchain/scripts/install_openmpi.sh
-rw-r--r--       21470 2019-12-23 21:11 tools/toolchain/scripts/tool_kit.sh
-rwxr-xr-x        4354 2019-12-23 21:11 tools/toolchain/scripts/install_mkl.sh
-rwxr-xr-x       11729 2019-12-23 21:11 tools/toolchain/scripts/install_elpa.sh
-rw-r--r--          75 2019-12-23 21:11 tools/toolchain/scripts/VERSION
-rwxr-xr-x        7931 2019-12-23 21:11 tools/toolchain/scripts/install_gcc.sh
-rwxr-xr-x        4631 2019-12-23 21:11 tools/toolchain/scripts/install_mpich.sh
-rwxr-xr-x        3620 2019-12-23 21:11 tools/toolchain/scripts/install_hdf5.sh
-rwxr-xr-x        3498 2019-12-23 21:11 tools/toolchain/scripts/install_valgrind.sh
-rwxr-xr-x        4322 2019-12-23 21:11 tools/toolchain/scripts/install_parmetis.sh
-rwxr-xr-x        6821 2019-12-23 21:11 tools/toolchain/scripts/install_openblas.sh
drwxrwxr-x           0 2019-12-23 21:21 tools/toolchain/scripts/files/
-rw-r--r--        2575 2019-12-23 21:11 tools/toolchain/scripts/files/libxc-4.3.0-fix-fortran-iface.patch
-rwxr-xr-x        4538 2019-12-23 21:11 tools/toolchain/scripts/parse_if.py
-rwxr-xr-x        5098 2019-12-23 21:11 tools/toolchain/scripts/install_libint.sh
-rwxr-xr-x        4557 2019-12-23 21:11 tools/toolchain/scripts/install_ptscotch.sh
-rw-r--r--          53 2019-12-23 21:11 tools/toolchain/scripts/signal_trap.sh
-rw-r--r--         301 2019-12-23 21:11 tools/toolchain/scripts/arch_base.tmpl
-rwxr-xr-x        5979 2019-12-23 21:11 tools/toolchain/scripts/install_pexsi.sh
-rwxr-xr-x        4807 2019-12-23 21:11 tools/toolchain/scripts/install_superlu.sh
-rwxr-xr-x        4323 2019-12-23 21:11 tools/toolchain/scripts/install_gsl.sh
-rwxr-xr-x        1725 2019-12-23 21:11 tools/toolchain/scripts/setup_buildtools.sh
-rwxr-xr-x        5217 2019-12-23 21:11 tools/toolchain/scripts/install_spfft.sh
-rwxr-xr-x        3277 2019-12-23 21:11 tools/toolchain/scripts/install_plumed.sh
-rwxr-xr-x        4062 2019-12-23 21:11 tools/toolchain/scripts/install_scalapack.sh
-rwxr-xr-x        4430 2019-12-23 21:11 tools/toolchain/scripts/install_reflapack.sh
-rwxr-xr-x       10248 2019-12-23 21:11 tools/toolchain/scripts/generate_arch_files.sh
-rwxr-xr-x        5629 2019-12-23 21:11 tools/toolchain/scripts/install_libsmm.sh
-rwxr-xr-x        6602 2019-12-23 21:11 tools/toolchain/scripts/install_quip.sh
-rwxr-xr-x        3658 2019-12-23 21:11 tools/toolchain/scripts/install_libxc.sh
-rwxr-xr-x       10967 2019-12-23 21:11 tools/toolchain/scripts/install_sirius.sh
-rwxr-xr-x        4774 2019-12-23 21:11 tools/toolchain/scripts/install_fftw.sh
-rwxr-xr-x        5163 2019-12-23 21:11 tools/toolchain/scripts/install_libxsmm.sh
-rwxr-xr-x        3953 2019-12-23 21:11 tools/toolchain/scripts/install_spglib.sh
-rwxr-xr-x        2696 2019-12-23 21:11 tools/toolchain/scripts/install_metis.sh
-rw-r--r--         480 2019-12-23 21:11 tools/toolchain/scripts/openblas-0.3.6-disable-avx512.patch
-rwxr-xr-x        5672 2019-12-23 21:11 tools/toolchain/scripts/install_libvdwxc.sh
-rwxr-xr-x        3114 2019-12-23 21:11 tools/toolchain/scripts/install_cmake.sh
-rwxr-xr-x        2144 2019-12-23 21:11 tools/toolchain/scripts/install_mathlibs.sh
-rw-r--r--        1676 2019-12-23 21:11 tools/toolchain/scripts/common_vars.sh
-rw-r--r--          53 2019-12-23 21:11 tools/toolchain/.dockerignore
-rw-r--r--        1740 2019-12-23 21:11 tools/toolchain/Dockerfile.cuda_mkl
-rwxr-xr-x        1038 2019-12-23 21:11 tools/toolchain/install_requirements.sh
-rwxr-xr-x       38399 2019-12-23 21:11 tools/toolchain/install_cp2k_toolchain.sh
-rw-r--r--        3742 2019-12-23 21:11 tools/toolchain/Dockerfile
-rw-r--r--        1476 2019-12-23 21:11 tools/toolchain/Dockerfile.ubuntu_nompi
drwxrwxr-x           0 2019-12-23 21:21 tools/input_editing/
drwxrwxr-x           0 2019-12-23 21:21 tools/input_editing/vim/
-rw-r--r--        5843 2019-12-23 21:11 tools/input_editing/vim/vim.xsl
-rw-r--r--         348 2019-12-23 21:11 tools/input_editing/vim/README.md
drwxrwxr-x           0 2019-12-23 21:21 tools/input_editing/emacs/
-rw-r--r--        2714 2019-12-23 21:11 tools/input_editing/emacs/README.md
-rw-r--r--        9509 2019-12-23 21:11 tools/input_editing/emacs/cp2k-mode.el
drwxrwxr-x           0 2019-12-23 21:21 tools/package_planner/
-rwxr-xr-x        8890 2019-12-23 21:11 tools/package_planner/plan_packages.py
-rw-r--r--        1350 2019-12-23 21:11 tools/package_planner/pkg_plan_qs_subsys.txt
-rw-r--r--       16001 2019-12-23 21:11 tools/package_planner/pkg_plan.txt
-rw-r--r--        2649 2019-12-23 21:11 tools/package_planner/pkg_plan_force_eval.txt
-rw-r--r--        1053 2019-12-23 21:11 tools/package_planner/pkg_plan_hfx.txt
-rw-r--r--        1286 2019-12-23 21:11 tools/package_planner/pkg_plan_gpw.txt
-rw-r--r--        5228 2019-12-23 21:11 tools/package_planner/pkg_plan_motion.txt
drwxrwxr-x           0 2019-12-23 21:21 tools/hfx_tools/
drwxrwxr-x           0 2019-12-23 21:21 tools/hfx_tools/block_contraction/
-rwxr-xr-x       11151 2019-12-23 21:11 tools/hfx_tools/block_contraction/generate_hfx_contract_block
drwxrwxr-x           0 2019-12-23 21:21 tools/hfx_tools/contraction/
drwxrwxr-x           0 2019-12-23 21:21 tools/hfx_tools/contraction/templates/
-rw-r--r--        4922 2019-12-23 21:11 tools/hfx_tools/contraction/templates/sphi5c
-rw-r--r--         106 2019-12-23 21:11 tools/hfx_tools/contraction/templates/part3
-rw-r--r--          95 2019-12-23 21:11 tools/hfx_tools/contraction/templates/part4
-rw-r--r--       10047 2019-12-23 21:11 tools/hfx_tools/contraction/templates/sphi7c
-rw-r--r--        1405 2019-12-23 21:11 tools/hfx_tools/contraction/templates/header
-rw-r--r--        2662 2019-12-23 21:11 tools/hfx_tools/contraction/templates/sphi4a
-rw-r--r--         288 2019-12-23 21:11 tools/hfx_tools/contraction/templates/sphi1c
-rw-r--r--         259 2019-12-23 21:11 tools/hfx_tools/contraction/templates/part5
-rw-r--r--         768 2019-12-23 21:11 tools/hfx_tools/contraction/templates/sphi2c
-rw-r--r--         288 2019-12-23 21:11 tools/hfx_tools/contraction/templates/sphi1b
-rw-r--r--       18000 2019-12-23 21:11 tools/hfx_tools/contraction/templates/sphi9a
-rw-r--r--          93 2019-12-23 21:11 tools/hfx_tools/contraction/templates/sphi0a
-rw-r--r--         106 2019-12-23 21:11 tools/hfx_tools/contraction/templates/part2
-rw-r--r--        3250 2019-12-23 21:11 tools/hfx_tools/contraction/templates/sphi3d
-rw-r--r--       18561 2019-12-23 21:11 tools/hfx_tools/contraction/templates/sphi9c
-rw-r--r--       50562 2019-12-23 21:11 tools/hfx_tools/contraction/templates/sphi10d
-rw-r--r--       10047 2019-12-23 21:11 tools/hfx_tools/contraction/templates/sphi7b
-rw-r--r--        1616 2019-12-23 21:11 tools/hfx_tools/contraction/templates/sphi2d
-rw-r--r--          96 2019-12-23 21:11 tools/hfx_tools/contraction/templates/sphi0c
-rw-r--r--        1538 2019-12-23 21:11 tools/hfx_tools/contraction/templates/sphi3c
-rw-r--r--       12190 2019-12-23 21:11 tools/hfx_tools/contraction/templates/sphi5d
-rw-r--r--        2313 2019-12-23 21:11 tools/hfx_tools/contraction/templates/subroutine_specific
-rw-r--r--        9741 2019-12-23 21:11 tools/hfx_tools/contraction/templates/sphi7a
-rw-r--r--       14283 2019-12-23 21:11 tools/hfx_tools/contraction/templates/sphi6d
-rw-r--r--        1538 2019-12-23 21:11 tools/hfx_tools/contraction/templates/sphi3b
-rw-r--r--       13945 2019-12-23 21:11 tools/hfx_tools/contraction/templates/sphi8b
-rw-r--r--        4790 2019-12-23 21:11 tools/hfx_tools/contraction/templates/sphi5a
-rw-r--r--         768 2019-12-23 21:11 tools/hfx_tools/contraction/templates/sphi2b
-rw-r--r--       23748 2019-12-23 21:11 tools/hfx_tools/contraction/templates/sphi10a
-rw-r--r--        1497 2019-12-23 21:11 tools/hfx_tools/contraction/templates/part1
-rw-r--r--        6653 2019-12-23 21:11 tools/hfx_tools/contraction/templates/sphi6a
-rw-r--r--          96 2019-12-23 21:11 tools/hfx_tools/contraction/templates/sphi0b
-rw-r--r--         609 2019-12-23 21:11 tools/hfx_tools/contraction/templates/sphi1d
-rw-r--r--       20859 2019-12-23 21:11 tools/hfx_tools/contraction/templates/sphi7d
-rw-r--r--         192 2019-12-23 21:11 tools/hfx_tools/contraction/templates/part3_default
-rw-r--r--         744 2019-12-23 21:11 tools/hfx_tools/contraction/templates/sphi2a
-rw-r--r--        2736 2019-12-23 21:11 tools/hfx_tools/contraction/templates/sphi4c
-rw-r--r--       24486 2019-12-23 21:11 tools/hfx_tools/contraction/templates/sphi10c
-rw-r--r--        1490 2019-12-23 21:11 tools/hfx_tools/contraction/templates/sphi3a
-rw-r--r--        6863 2019-12-23 21:11 tools/hfx_tools/contraction/templates/sphi6b
-rw-r--r--         204 2019-12-23 21:11 tools/hfx_tools/contraction/templates/sphi0d
-rw-r--r--         165 2019-12-23 21:11 tools/hfx_tools/contraction/templates/part1_default
-rw-r--r--       24486 2019-12-23 21:11 tools/hfx_tools/contraction/templates/sphi10b
-rw-r--r--       18561 2019-12-23 21:11 tools/hfx_tools/contraction/templates/sphi9b
-rw-r--r--         354 2019-12-23 21:11 tools/hfx_tools/contraction/templates/part4_default
-rw-r--r--         168 2019-12-23 21:11 tools/hfx_tools/contraction/templates/part2_default
-rw-r--r--       38383 2019-12-23 21:11 tools/hfx_tools/contraction/templates/sphi9d
-rw-r--r--        5760 2019-12-23 21:11 tools/hfx_tools/contraction/templates/sphi4d
-rw-r--r--       13945 2019-12-23 21:11 tools/hfx_tools/contraction/templates/sphi8c
-rw-r--r--         279 2019-12-23 21:11 tools/hfx_tools/contraction/templates/sphi1a
-rw-r--r--        2736 2019-12-23 21:11 tools/hfx_tools/contraction/templates/sphi4b
-rw-r--r--          35 2019-12-23 21:11 tools/hfx_tools/contraction/templates/footer
-rw-r--r--        6863 2019-12-23 21:11 tools/hfx_tools/contraction/templates/sphi6c
-rw-r--r--        4876 2019-12-23 21:11 tools/hfx_tools/contraction/templates/sphi5b
-rw-r--r--       28891 2019-12-23 21:11 tools/hfx_tools/contraction/templates/sphi8d
-rw-r--r--       13522 2019-12-23 21:11 tools/hfx_tools/contraction/templates/sphi8a
-rwxr-xr-x       13001 2019-12-23 21:11 tools/hfx_tools/contraction/create
drwxrwxr-x           0 2019-12-23 21:21 tools/conventions/
-rwxr-xr-x        8488 2019-12-23 21:11 tools/conventions/analyze_src.py
-rwxr-xr-x         961 2019-12-23 21:11 tools/conventions/test_conventions.sh
-rwxr-xr-x        2162 2019-12-23 21:11 tools/conventions/summarize_issues.py
-rwxr-xr-x        7770 2019-12-23 21:11 tools/conventions/analyze_gfortran_ast.py
-rw-r--r--       20413 2019-12-23 21:11 tools/conventions/conventions.supp
-rwxr-xr-x        4770 2019-12-23 21:11 tools/conventions/analyze_gfortran_warnings.py
drwxrwxr-x           0 2019-12-23 21:21 tools/plan_mpi_omp/
-rw-r--r--        5612 2019-12-23 21:11 tools/plan_mpi_omp/README.md
-rwxr-xr-x       11307 2019-12-23 21:11 tools/plan_mpi_omp/plan.sh
-rw-r--r--       32870 2019-12-23 21:11 tools/trajana.f90
drwxrwxr-x           0 2019-12-23 21:21 tools/f77_interface/
-rw-r--r--        3331 2019-12-23 21:11 tools/f77_interface/f_diff_low.f90
-rw-r--r--        3759 2019-12-23 21:11 tools/f77_interface/f_diff_high.f90
-rw-r--r--        1000 2019-12-23 21:11 tools/f77_interface/input.inp
drwxrwxr-x           0 2019-12-23 21:21 tools/benchmark_plots/
-rw-r--r--        2367 2019-12-23 21:11 tools/benchmark_plots/README.md
-rw-r--r--        3682 2019-12-23 21:11 tools/benchmark_plots/plot_comparison.py
-rw-r--r--        3225 2019-12-23 21:11 tools/benchmark_plots/plot_benchmark.py
drwxrwxr-x           0 2019-12-23 21:21 tools/minimax_tools/
-rw-r--r--         476 2019-12-23 21:11 tools/minimax_tools/README
-rwxr-xr-x        7306 2019-12-23 21:11 tools/minimax_tools/minimax_to_fortran_source.py
-rwxr-xr-x         104 2019-12-23 21:11 tools/minimax_tools/wget_minimax.sh
drwxrwxr-x           0 2019-12-23 21:21 tools/doxify/
-rwxr-xr-x       26349 2019-12-23 21:11 tools/doxify/fixcomments.pl
-rwxr-xr-x         360 2019-12-23 21:11 tools/doxify/is_fypp.py
-rw-r--r--        6060 2019-12-23 21:11 tools/doxify/README.md
-rwxr-xr-x        1740 2019-12-23 21:11 tools/doxify/remove_extra_comments.pl
-rwxr-xr-x        2015 2019-12-23 21:11 tools/doxify/remove_double_ampersands.pl
-rw-r--r--       76346 2019-12-23 21:11 tools/doxify/Doxyfile.template
-rwxr-xr-x        1293 2019-12-23 21:11 tools/doxify/doxify.sh
drwxrwxr-x           0 2019-12-23 21:21 tools/autotools/
-rw-r--r--         657 2019-12-23 21:11 tools/autotools/local.ssmp.in
-rw-r--r--         571 2019-12-23 21:11 tools/autotools/local.sopt.in
-rw-r--r--       18092 2019-12-23 21:11 tools/autotools/LICENSE
-rwxr-xr-x         402 2019-12-23 21:11 tools/autotools/autogen.sh
-rw-r--r--        2485 2019-12-23 21:11 tools/autotools/local_cuda.psmp.in
-rw-r--r--         832 2019-12-23 21:11 tools/autotools/local_cuda.sopt.in
-rw-r--r--         434 2019-12-23 21:11 tools/autotools/local.popt.in
-rw-r--r--       15756 2019-12-23 21:11 tools/autotools/INSTALL
-rw-r--r--        8303 2019-12-23 21:11 tools/autotools/configure.ac
drwxrwxr-x           0 2019-12-23 21:21 tools/autotools/m4/
-rw-r--r--        4746 2019-12-23 21:11 tools/autotools/m4/ax_openmp.m4
-rw-r--r--        1663 2019-12-23 21:11 tools/autotools/m4/ax_sirius.m4
-rw-r--r--       13009 2019-12-23 21:11 tools/autotools/m4/ax_gcc_archflag.m4
-rw-r--r--        2623 2019-12-23 21:11 tools/autotools/m4/ax_ptscotch.m4
-rw-r--r--        9397 2019-12-23 21:11 tools/autotools/m4/ax_check_cuda.m4
-rw-r--r--        5346 2019-12-23 21:11 tools/autotools/m4/ax_fftw.m4
-rw-r--r--       10406 2019-12-23 21:11 tools/autotools/m4/ax_mkl.m4
-rw-r--r--       14514 2019-12-23 21:11 tools/autotools/m4/ltoptions.m4
-rw-r--r--      305862 2019-12-23 21:11 tools/autotools/m4/libtool.m4
-rw-r--r--        1645 2019-12-23 21:11 tools/autotools/m4/ax_libxc.m4
-rw-r--r--        1152 2019-12-23 21:11 tools/autotools/m4/ax_libsmm.m4
-rw-r--r--        8335 2019-12-23 21:11 tools/autotools/m4/ax_blas.m4
-rw-r--r--        1951 2019-12-23 21:11 tools/autotools/m4/ax_parmetis.m4
-rw-r--r--        9745 2019-12-23 21:11 tools/autotools/m4/lx_find_mpi.m4
-rw-r--r--        2905 2019-12-23 21:11 tools/autotools/m4/ax_elpa.m4
-rw-r--r--        5091 2019-12-23 21:11 tools/autotools/m4/gsl.m4
-rw-r--r--        3277 2019-12-23 21:11 tools/autotools/m4/ax_libvdwxc.m4
-rw-r--r--       11266 2019-12-23 21:11 tools/autotools/m4/ax_lib_hdf5.m4
-rw-r--r--        1985 2019-12-23 21:11 tools/autotools/m4/ax_scalapack.m4
-rw-r--r--        1665 2019-12-23 21:11 tools/autotools/m4/ax_libxsmm.m4
-rw-r--r--       10261 2019-12-23 21:11 tools/autotools/m4/pkg.m4
-rw-r--r--        1834 2019-12-23 21:11 tools/autotools/m4/ax_spglib.m4
-rw-r--r--        2635 2019-12-23 21:11 tools/autotools/m4/ax_libint.m4
-rw-r--r--        4384 2019-12-23 21:11 tools/autotools/m4/ltsugar.m4
-rw-r--r--        3414 2019-12-23 21:11 tools/autotools/m4/ax_superlu.m4
-rw-r--r--        2699 2019-12-23 21:11 tools/autotools/m4/ax_pexsi.m4
-rw-r--r--        6555 2019-12-23 21:11 tools/autotools/m4/ax_mpi.m4
-rw-r--r--         699 2019-12-23 21:11 tools/autotools/m4/ltversion.m4
-rw-r--r--        6140 2019-12-23 21:11 tools/autotools/m4/lt~obsolete.m4
-rw-r--r--        1947 2019-12-23 21:11 tools/autotools/local.psmp.in
drwxrwxr-x           0 2019-12-23 21:21 tools/build_utils/
-rwxr-xr-x        1604 2019-12-23 21:11 tools/build_utils/discover_programs.py
-rwxr-xr-x      109396 2019-12-23 21:11 tools/build_utils/fypp
-rwxr-xr-x       14000 2019-12-23 21:11 tools/build_utils/makedep.py
-rwxr-xr-x         661 2019-12-23 21:11 tools/build_utils/get_revision_number
-rwxr-xr-x        2267 2019-12-23 21:11 tools/build_utils/check_archives.py
drwxrwxr-x           0 2019-12-23 21:21 tools/docker/
-rw-r--r--         331 2019-12-23 21:11 tools/docker/Dockerfile.test_manual
-rw-r--r--         513 2019-12-23 21:11 tools/docker/Dockerfile.test_aiida
-rw-r--r--         373 2019-12-23 21:11 tools/docker/Dockerfile.test_cuda-psmp
drwxrwxr-x           0 2019-12-23 21:21 tools/docker/scripts/
-rwxr-xr-x         438 2019-12-23 21:11 tools/docker/scripts/install_conventions.sh
-rwxr-xr-x         846 2019-12-23 21:11 tools/docker/scripts/install_i-pi.sh
-rwxr-xr-x        1768 2019-12-23 21:11 tools/docker/scripts/test_python.sh
-rwxr-xr-x         256 2019-12-23 21:11 tools/docker/scripts/test_conventions.sh
-rwxr-xr-x        1765 2019-12-23 21:11 tools/docker/scripts/test_coverage.sh
-rwxr-xr-x        1517 2019-12-23 21:11 tools/docker/scripts/test_ase.sh
-rwxr-xr-x         603 2019-12-23 21:11 tools/docker/scripts/install_scaling.sh
-rwxr-xr-x         600 2019-12-23 21:11 tools/docker/scripts/install_basics.sh
-rwxr-xr-x        1391 2019-12-23 21:11 tools/docker/scripts/install_regtest.sh
-rwxr-xr-x        2305 2019-12-23 21:11 tools/docker/scripts/ci_entrypoint.sh
-rwxr-xr-x         562 2019-12-23 21:11 tools/docker/scripts/install_manual.sh
-rwxr-xr-x        1233 2019-12-23 21:11 tools/docker/scripts/install_aiida.sh
-rwxr-xr-x         636 2019-12-23 21:11 tools/docker/scripts/test_scaling.sh
-rwxr-xr-x         733 2019-12-23 21:11 tools/docker/scripts/install_python.sh
-rwxr-xr-x         886 2019-12-23 21:11 tools/docker/scripts/test_formatting.sh
-rwxr-xr-x        1065 2019-12-23 21:11 tools/docker/scripts/install_ase.sh
-rwxr-xr-x         449 2019-12-23 21:11 tools/docker/scripts/install_coverage.sh
-rwxr-xr-x         619 2019-12-23 21:11 tools/docker/scripts/test_regtest.sh
-rwxr-xr-x        3235 2019-12-23 21:11 tools/docker/scripts/test_aiida.sh
-rwxr-xr-x        1166 2019-12-23 21:11 tools/docker/scripts/test_manual.sh
-rwxr-xr-x         572 2019-12-23 21:11 tools/docker/scripts/install_formatting.sh
-rwxr-xr-x         346 2019-12-23 21:11 tools/docker/scripts/test_farming.sh
-rwxr-xr-x        1402 2019-12-23 21:11 tools/docker/scripts/test_i-pi.sh
-rw-r--r--         367 2019-12-23 21:11 tools/docker/Dockerfile.test_minimal
-rw-r--r--         847 2019-12-23 21:11 tools/docker/Dockerfile.build_mingw64
-rw-r--r--         381 2019-12-23 21:11 tools/docker/Dockerfile.test_valgrind-popt
-rwxr-xr-x         463 2019-12-23 21:11 tools/docker/run_test.sh
-rwxr-xr-x         549 2019-12-23 21:11 tools/docker/run_test_master.sh
-rw-r--r--         363 2019-12-23 21:11 tools/docker/Dockerfile.test_sdbg
-rw-r--r--         363 2019-12-23 21:11 tools/docker/Dockerfile.test_popt
-rw-r--r--         346 2019-12-23 21:11 tools/docker/Dockerfile.test_farming
-rw-r--r--         319 2019-12-23 21:11 tools/docker/Dockerfile.test_ase
-rw-r--r--         363 2019-12-23 21:11 tools/docker/Dockerfile.test_psmp
-rw-r--r--         381 2019-12-23 21:11 tools/docker/Dockerfile.test_valgrind-sopt
-rw-r--r--         429 2019-12-23 21:11 tools/docker/Dockerfile.test_coverage-pdbg
-rw-r--r--         323 2019-12-23 21:11 tools/docker/Dockerfile.test_i-pi
-rw-r--r--         294 2019-12-23 21:11 tools/docker/Dockerfile.test_python
-rwxr-xr-x         723 2019-12-23 21:11 tools/docker/run_test_pr.sh
-rwxr-xr-x         345 2019-12-23 21:11 tools/docker/build_test.sh
-rw-r--r--         429 2019-12-23 21:11 tools/docker/Dockerfile.test_coverage-sdbg
-rw-r--r--         363 2019-12-23 21:11 tools/docker/Dockerfile.test_sopt
-rw-r--r--         311 2019-12-23 21:11 tools/docker/Dockerfile.test_formatting
-rw-r--r--         363 2019-12-23 21:11 tools/docker/Dockerfile.test_pdbg
-rw-r--r--         363 2019-12-23 21:11 tools/docker/Dockerfile.test_ssmp
-rw-r--r--         351 2019-12-23 21:11 tools/docker/Dockerfile.test_conventions
-rw-r--r--         335 2019-12-23 21:11 tools/docker/Dockerfile.test_scaling
drwxrwxr-x           0 2019-12-23 21:21 tools/logo/
-rw-r--r--        8077 2019-12-23 21:11 tools/logo/cp2k_logo_100.png
-rw-r--r--      178454 2019-12-23 21:11 tools/logo/cp2k_logo_800.png
-rwxr-xr-x        1879 2019-12-23 21:11 tools/logo/gen_cp2k_logo.py
-rw-r--r--         966 2019-12-23 21:11 tools/logo/favicon.png
-rw-r--r--       40484 2019-12-23 21:11 tools/logo/cp2k_logo_300.png
-rw-r--r--       87252 2019-12-23 21:11 tools/logo/cp2k_logo_500.png
drwxrwxr-x           0 2019-12-23 21:21 tools/manual/
-rw-r--r--       56214 2019-12-23 21:11 tools/manual/cp2k_manual_logo.svg
-rwxr-xr-x         473 2019-12-23 21:11 tools/manual/xml2htm
-rw-r--r--        7282 2019-12-23 21:11 tools/manual/index.html
-rw-r--r--       29530 2019-12-23 21:11 tools/manual/cp2k_input.xsl
-rw-r--r--       11950 2019-12-23 21:11 tools/manual/toggle_folding.js
-rw-r--r--         400 2019-12-23 21:11 tools/manual/README
-rwxr-xr-x        1071 2019-12-23 21:11 tools/manual/update_manual
-rw-r--r--         966 2019-12-23 21:11 tools/manual/favicon.png
-rwxr-xr-x        1644 2019-12-23 21:11 tools/manual/generate_sitemap.py
-rw-r--r--       16379 2019-12-23 21:11 tools/manual/collapsibleList.js
-rw-r--r--        3345 2019-12-23 21:11 tools/manual/favicon.svg
-rw-r--r--       60011 2019-12-23 21:11 tools/manual/cp2k_manual_logo.png
drwxrwxr-x           0 2019-12-23 21:21 tools/coverage/
-rwxr-xr-x        2825 2019-12-23 21:11 tools/coverage/test_coverage.py
drwxrwxr-x           0 2019-12-23 21:21 tools/Fun2D/
-rw-r--r--        2521 2019-12-23 21:11 tools/Fun2D/Makefile
-rw-r--r--        9380 2019-12-23 21:11 tools/Fun2D/padua2_mpfr.f90
-rw-r--r--       24938 2019-12-23 21:11 tools/Fun2D/recurse.f90
-rw-r--r--        1273 2019-12-23 21:11 tools/Fun2D/README
-rw-r--r--        2564 2019-12-23 21:11 tools/Fun2D/tester.f90
-rw-r--r--      202711 2019-12-23 21:11 tools/Fun2D/mpfr_cutoff_gamma.f90
-rw-r--r--     1002746 2019-12-23 21:11 tools/Fun2D/mpfr_yukawa.f90
-rw-r--r--         264 2019-12-23 21:11 tools/Fun2D/function_types.f90
-rw-r--r--        2601 2019-12-23 21:11 tools/Fun2D/functions.f90
-rw-r--r--          65 2019-12-23 21:11 tools/Fun2D/kinds.f90
-rw-r--r--        4040 2019-12-23 21:11 tools/Fun2D/drvrec_mpfr.f90
-rw-r--r--         769 2019-12-23 21:11 tools/Fun2D/evalf.f90
-rw-r--r--       58513 2019-12-23 21:11 tools/Fun2D/mpfr.f90
drwxrwxr-x           0 2019-12-23 21:21 tools/maple2f90/
-rw-r--r--      271290 2019-12-23 21:11 tools/maple2f90/tpss.mw
-rwxr-xr-x       35085 2019-12-23 21:11 tools/maple2f90/maple2f90.py
-rw-r--r--      229015 2019-12-23 21:11 tools/maple2f90/pbe.mw
drwxrwxr-x           0 2019-12-23 21:21 tests/
drwxrwxr-x           0 2019-12-23 21:21 tests/SIRIUS/
drwxrwxr-x           0 2019-12-23 21:21 tests/SIRIUS/regtest-1/
-rw-r--r--        1503 2019-12-23 21:11 tests/SIRIUS/regtest-1/LiF.inp
-rw-r--r--      658662 2019-12-23 21:11 tests/SIRIUS/regtest-1/v_lda_v1.4.uspp.F.UPF.json
-rw-r--r--         992 2019-12-23 21:11 tests/SIRIUS/regtest-1/TEST_FILES
-rw-r--r--        1516 2019-12-23 21:11 tests/SIRIUS/regtest-1/Au.inp
-rw-r--r--      138447 2019-12-23 21:11 tests/SIRIUS/regtest-1/He.json
-rw-r--r--        1509 2019-12-23 21:11 tests/SIRIUS/regtest-1/He-full-potential.inp
-rw-r--r--      387674 2019-12-23 21:11 tests/SIRIUS/regtest-1/o_lda_v1.2.uspp.F.UPF.json
-rw-r--r--          67 2019-12-23 21:11 tests/SIRIUS/regtest-1/TEST_FILES_RESET
-rw-r--r--        1616 2019-12-23 21:11 tests/SIRIUS/regtest-1/SrVO.inp
-rw-r--r--      674192 2019-12-23 21:11 tests/SIRIUS/regtest-1/ni_lda_v1.4.uspp.F.UPF.json
-rw-r--r--        1339 2019-12-23 21:11 tests/SIRIUS/regtest-1/Fe.inp
-rw-r--r--        1439 2019-12-23 21:11 tests/SIRIUS/regtest-1/Au_GTH.inp
-rw-r--r--     1064391 2019-12-23 21:11 tests/SIRIUS/regtest-1/Fe.pbe-spn-rrkjus_psl.0.2.1.UPF.json
-rw-r--r--      722645 2019-12-23 21:11 tests/SIRIUS/regtest-1/sr_lda_v1.uspp.F.UPF.json
-rw-r--r--      232752 2019-12-23 21:11 tests/SIRIUS/regtest-1/Au-sp_r.upf.json
-rw-r--r--        1610 2019-12-23 21:11 tests/SIRIUS/regtest-1/NiO.inp
-rw-r--r--      668837 2019-12-23 21:11 tests/SIRIUS/regtest-1/F.pz-n-kjpaw_psl.0.1.UPF.json
-rw-r--r--      585211 2019-12-23 21:11 tests/SIRIUS/regtest-1/Li.pz-s-kjpaw_psl.0.2.1.UPF.json
drwxrwxr-x           0 2019-12-23 21:21 tests/NEB/
drwxrwxr-x           0 2019-12-23 21:21 tests/NEB/amber/
-rw-r--r--        3052 2019-12-23 21:11 tests/NEB/amber/mol.psf
-rw-r--r--        1018 2019-12-23 21:11 tests/NEB/amber/mol.pdb
-rw-r--r--        4827 2019-12-23 21:11 tests/NEB/amber/mol.pot
-rw-r--r--       14219 2019-12-23 21:11 tests/NEB/amber/mol.top
-rw-r--r--        1152 2019-12-23 21:11 tests/NEB/amber/MOL.3.xyz
-rw-r--r--         870 2019-12-23 21:11 tests/NEB/amber/MOL.1.xyz
-rw-r--r--         870 2019-12-23 21:11 tests/NEB/amber/MOL.2.xyz
-rw-r--r--         870 2019-12-23 21:11 tests/NEB/amber/MOL.4.xyz
-rw-r--r--         870 2019-12-23 21:11 tests/NEB/amber/MOL.0.xyz
drwxrwxr-x           0 2019-12-23 21:21 tests/NEB/regtest-3/
-rw-r--r--        1908 2019-12-23 21:11 tests/NEB/regtest-3/2gly_IT-NEB.inp
-rw-r--r--         513 2019-12-23 21:11 tests/NEB/regtest-3/TEST_FILES
-rw-r--r--        1925 2019-12-23 21:11 tests/NEB/regtest-3/2gly_IT-NEB-res.inp
-rw-r--r--         728 2019-12-23 21:11 tests/NEB/regtest-3/TEST_FILES_RESET
drwxrwxr-x           0 2019-12-23 21:21 tests/NEB/regtest-1/
-rw-r--r--        1846 2019-12-23 21:11 tests/NEB/regtest-1/2gly_IT-NEB.inp
-rw-r--r--         711 2019-12-23 21:11 tests/NEB/regtest-1/TEST_FILES
-rw-r--r--        1881 2019-12-23 21:11 tests/NEB/regtest-1/2gly_CI-NEB.inp
-rw-r--r--        1844 2019-12-23 21:11 tests/NEB/regtest-1/2gly_B-NEB.inp
-rw-r--r--        1771 2019-12-23 21:11 tests/NEB/regtest-1/TEST_FILES_RESET
-rw-r--r--        1839 2019-12-23 21:11 tests/NEB/regtest-1/2gly_EB-NEB.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/NEB/regtest-2/
-rw-r--r--        1646 2019-12-23 21:11 tests/NEB/regtest-2/2gly_DIIS-DNEB.inp
-rw-r--r--        1635 2019-12-23 21:11 tests/NEB/regtest-2/2gly_DIIS-SD-2.inp
-rw-r--r--        1665 2019-12-23 21:11 tests/NEB/regtest-2/2gly_DIIS-NEB.inp
-rw-r--r--        1598 2019-12-23 21:11 tests/NEB/regtest-2/2gly_DIIS-SD-NEB.inp
-rw-r--r--         909 2019-12-23 21:11 tests/NEB/regtest-2/TEST_FILES
-rw-r--r--        2841 2019-12-23 21:11 tests/NEB/regtest-2/TEST_FILES_RESET
-rw-r--r--        1679 2019-12-23 21:11 tests/NEB/regtest-2/2gly_DIIS-OEP-NEB.inp
-rw-r--r--        1668 2019-12-23 21:11 tests/NEB/regtest-2/2gly_DIIS-SM.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/NEB/regtest-4/
-rw-r--r--       46684 2019-12-23 21:11 tests/NEB/regtest-4/NEB-MIXED.inp
-rw-r--r--       14589 2019-12-23 21:11 tests/NEB/regtest-4/UO2-2x2x2-CI-NEB-core-shell.inp
-rw-r--r--         810 2019-12-23 21:11 tests/NEB/regtest-4/TEST_FILES
-rw-r--r--       14724 2019-12-23 21:11 tests/NEB/regtest-4/UO2-2x2x2-CI-NEB-core-shell-res.inp
-rw-r--r--        2127 2019-12-23 21:11 tests/NEB/regtest-4/TEST_FILES_RESET
-rw-r--r--        2231 2019-12-23 21:11 tests/NEB/regtest-4/2gly_IT-NEB-CV.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/NEB/regtest-4/Files/
-rw-r--r--       41261 2019-12-23 21:11 tests/NEB/regtest-4/Files/test.1.xyz
-rw-r--r--       41261 2019-12-23 21:11 tests/NEB/regtest-4/Files/test.3.xyz
-rw-r--r--       41261 2019-12-23 21:11 tests/NEB/regtest-4/Files/test.2.xyz
-rw-r--r--       41261 2019-12-23 21:11 tests/NEB/regtest-4/Files/test.4.xyz
-rw-r--r--       41261 2019-12-23 21:11 tests/NEB/regtest-4/Files/test.5.xyz
-rw-r--r--        2251 2019-12-23 21:11 tests/NEB/regtest-4/2gly_IT-NEB-CV-res.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/NEB/regtest-4/sample_psf/
-rw-r--r--       69070 2019-12-23 21:11 tests/NEB/regtest-4/sample_psf/topo.psf
drwxrwxr-x           0 2019-12-23 21:21 tests/TMC/
drwxrwxr-x           0 2019-12-23 21:21 tests/TMC/regtest_ana_on_the_fly/
-rw-r--r--         458 2019-12-23 21:11 tests/TMC/regtest_ana_on_the_fly/topology_fist_WAT.psf
-rw-r--r--        1465 2019-12-23 21:11 tests/TMC/regtest_ana_on_the_fly/TMC_ana_deviation.inp
-rw-r--r--        1594 2019-12-23 21:11 tests/TMC/regtest_ana_on_the_fly/TEST_FILES
-rw-r--r--        1995 2019-12-23 21:11 tests/TMC/regtest_ana_on_the_fly/TMC_ana_start_with_exist_traj.inp
-rw-r--r--        2754 2019-12-23 21:11 tests/TMC/regtest_ana_on_the_fly/H2O.inp
-rw-r--r--         386 2019-12-23 21:11 tests/TMC/regtest_ana_on_the_fly/TEST_FILES_RESET
-rw-r--r--        1500 2019-12-23 21:11 tests/TMC/regtest_ana_on_the_fly/TMC_ana_G_R.inp
-rw-r--r--        1578 2019-12-23 21:11 tests/TMC/regtest_ana_on_the_fly/TMC_ana_create_traj_without_ana.inp
-rw-r--r--        1942 2019-12-23 21:11 tests/TMC/regtest_ana_on_the_fly/TMC_ana_restart.inp
-rw-r--r--        1610 2019-12-23 21:11 tests/TMC/regtest_ana_on_the_fly/TMC_ana_density.inp
-rw-r--r--        1595 2019-12-23 21:11 tests/TMC/regtest_ana_on_the_fly/TMC_ana_dip_cl.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/TMC/regtest/
-rw-r--r--         857 2019-12-23 21:11 tests/TMC/regtest/TMC_1pot_H2ONH4.inp
-rw-r--r--        1444 2019-12-23 21:11 tests/TMC/regtest/H2O_ice_2.inp
-rw-r--r--         683 2019-12-23 21:11 tests/TMC/regtest/TMC_walltime.inp
-rw-r--r--        1051 2019-12-23 21:11 tests/TMC/regtest/TMC_NPT_2pot_2.inp
-rw-r--r--         458 2019-12-23 21:11 tests/TMC/regtest/topology_fist_WAT.psf
-rw-r--r--        2604 2019-12-23 21:11 tests/TMC/regtest/TEST_FILES
-rw-r--r--       16498 2019-12-23 21:11 tests/TMC/regtest/ice_Ih_96.xyz
-rw-r--r--        1013 2019-12-23 21:11 tests/TMC/regtest/TMC_test_restart_1.inp
-rw-r--r--        2951 2019-12-23 21:11 tests/TMC/regtest/H2O_NH4.inp
-rw-r--r--        2754 2019-12-23 21:11 tests/TMC/regtest/H2O.inp
-rw-r--r--         264 2019-12-23 21:11 tests/TMC/regtest/TEST_FILES_RESET
-rw-r--r--         918 2019-12-23 21:11 tests/TMC/regtest/TMC_PT.inp
-rw-r--r--         953 2019-12-23 21:11 tests/TMC/regtest/TMC_NPT_2pot_PT.inp
-rw-r--r--        1120 2019-12-23 21:11 tests/TMC/regtest/TMC_sub_box.inp
-rw-r--r--        1472 2019-12-23 21:11 tests/TMC/regtest/H2O_ice.inp
-rw-r--r--         732 2019-12-23 21:11 tests/TMC/regtest/TMC_NPT.inp
-rw-r--r--         966 2019-12-23 21:11 tests/TMC/regtest/TMC_atom_swap_test.inp
-rw-r--r--         854 2019-12-23 21:11 tests/TMC/regtest/TMC_NPT_2pot.inp
-rw-r--r--        1151 2019-12-23 21:11 tests/TMC/regtest/TMC_prot_reorder.inp
-rw-r--r--         861 2019-12-23 21:11 tests/TMC/regtest/TMC_test_restart_0.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/TMC/regtest_ana_post_proc/
-rw-r--r--         519 2019-12-23 21:11 tests/TMC/regtest_ana_post_proc/TMC_ana_all.inp
-rw-r--r--         458 2019-12-23 21:11 tests/TMC/regtest_ana_post_proc/topology_fist_WAT.psf
-rw-r--r--         492 2019-12-23 21:11 tests/TMC/regtest_ana_post_proc/TMC_ana_deviation.inp
-rw-r--r--        1432 2019-12-23 21:11 tests/TMC/regtest_ana_post_proc/TEST_FILES
-rw-r--r--        2754 2019-12-23 21:11 tests/TMC/regtest_ana_post_proc/H2O.inp
-rw-r--r--         529 2019-12-23 21:11 tests/TMC/regtest_ana_post_proc/TEST_FILES_RESET
-rw-r--r--         525 2019-12-23 21:11 tests/TMC/regtest_ana_post_proc/TMC_ana_G_R.inp
-rw-r--r--        1514 2019-12-23 21:11 tests/TMC/regtest_ana_post_proc/TMC_ana_create_traj_without_ana.inp
-rw-r--r--         519 2019-12-23 21:11 tests/TMC/regtest_ana_post_proc/TMC_ana_restart.inp
-rw-r--r--         515 2019-12-23 21:11 tests/TMC/regtest_ana_post_proc/TMC_ana_density.inp
-rw-r--r--        1514 2019-12-23 21:11 tests/TMC/regtest_ana_post_proc/TMC_ana_extend_trajectory.inp
-rw-r--r--         605 2019-12-23 21:11 tests/TMC/regtest_ana_post_proc/TMC_ana_dip_cl.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-gpw-5/
-rw-r--r--        1582 2019-12-23 21:11 tests/QS/regtest-gpw-5/si8_pulay_mocubes.inp
-rw-r--r--        1672 2019-12-23 21:11 tests/QS/regtest-gpw-5/si7c_broy_gapw_a04_atomic.inp
-rw-r--r--        1667 2019-12-23 21:11 tests/QS/regtest-gpw-5/si8_pulay_inverse.inp
-rw-r--r--        1732 2019-12-23 21:11 tests/QS/regtest-gpw-5/si7c_broy_gapw_a04_restart.inp
-rw-r--r--        1542 2019-12-23 21:11 tests/QS/regtest-gpw-5/si8_broy.inp
-rw-r--r--        1492 2019-12-23 21:11 tests/QS/regtest-gpw-5/si8_pmix_nosmear_mocubes.inp
-rw-r--r--        1697 2019-12-23 21:11 tests/QS/regtest-gpw-5/si7c_kerker_test4.inp
-rw-r--r--        1679 2019-12-23 21:11 tests/QS/regtest-gpw-5/si7c_kerker_test4_nopmix.inp
-rw-r--r--        1571 2019-12-23 21:11 tests/QS/regtest-gpw-5/si8_pulay.inp
-rw-r--r--        1663 2019-12-23 21:11 tests/QS/regtest-gpw-5/si8_pulay_off.inp
-rw-r--r--        1664 2019-12-23 21:11 tests/QS/regtest-gpw-5/H2O-meta-mindisp.inp
-rw-r--r--        2344 2019-12-23 21:11 tests/QS/regtest-gpw-5/TEST_FILES
-rw-r--r--        1500 2019-12-23 21:11 tests/QS/regtest-gpw-5/si8_pmix.inp
-rw-r--r--        1673 2019-12-23 21:11 tests/QS/regtest-gpw-5/si8_pulay_inv_dbcsr.inp
-rw-r--r--        1443 2019-12-23 21:11 tests/QS/regtest-gpw-5/si8_pulay_md.inp
-rw-r--r--        1680 2019-12-23 21:11 tests/QS/regtest-gpw-5/si7c_broy_gapw_a04_nopmix.inp
-rw-r--r--       10701 2019-12-23 21:11 tests/QS/regtest-gpw-5/TEST_FILES_RESET
-rw-r--r--        1688 2019-12-23 21:11 tests/QS/regtest-gpw-5/si8_pulay_skip.inp
-rw-r--r--         996 2019-12-23 21:11 tests/QS/regtest-gpw-5/2h2o_md_qs_motion.inc
-rw-r--r--        1670 2019-12-23 21:11 tests/QS/regtest-gpw-5/si7c_broy_gapw.inp
-rw-r--r--        1666 2019-12-23 21:11 tests/QS/regtest-gpw-5/si8_pulay_reduce.inp
-rw-r--r--        2798 2019-12-23 21:11 tests/QS/regtest-gpw-5/2h2o_md_qs_forceeval.inc
-rw-r--r--        1667 2019-12-23 21:11 tests/QS/regtest-gpw-5/si8_pulay_restore.inp
-rw-r--r--        1520 2019-12-23 21:11 tests/QS/regtest-gpw-5/si8_kerker.inp
-rw-r--r--        1719 2019-12-23 21:11 tests/QS/regtest-gpw-5/si7c_pulay_gapw.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-gpw-9/
-rw-r--r--         954 2019-12-23 21:11 tests/QS/regtest-gpw-9/h2o_GRRM.inp
-rw-r--r--        7393 2019-12-23 21:11 tests/QS/regtest-gpw-9/nlcc-mix.inp
-rw-r--r--         304 2019-12-23 21:11 tests/QS/regtest-gpw-9/TEST_FILES
-rw-r--r--          17 2019-12-23 21:11 tests/QS/regtest-gpw-9/TEST_FILES_RESET
-rw-r--r--        1142 2019-12-23 21:11 tests/QS/regtest-gpw-9/C2H4_GRRM.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-ps-implicit-1-1/
-rw-r--r--        2530 2019-12-23 21:11 tests/QS/regtest-ps-implicit-1-1/Ar_neumann_x_periodic_yz.inp
-rw-r--r--        3176 2019-12-23 21:11 tests/QS/regtest-ps-implicit-1-1/Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp
-rw-r--r--         746 2019-12-23 21:11 tests/QS/regtest-ps-implicit-1-1/TEST_FILES
-rw-r--r--        3058 2019-12-23 21:11 tests/QS/regtest-ps-implicit-1-1/Ar_mixed_periodic_aa_planar.inp
-rw-r--r--        1046 2019-12-23 21:11 tests/QS/regtest-ps-implicit-1-1/TEST_FILES_RESET
-rw-r--r--        2530 2019-12-23 21:11 tests/QS/regtest-ps-implicit-1-1/Ar_neumann_z_periodic_xy.inp
-rw-r--r--        3123 2019-12-23 21:11 tests/QS/regtest-ps-implicit-1-1/Ar_mixed_cylindrical.inp
-rw-r--r--        2956 2019-12-23 21:11 tests/QS/regtest-ps-implicit-1-1/Ar_mixed_cuboidal.inp
-rw-r--r--        2495 2019-12-23 21:11 tests/QS/regtest-ps-implicit-1-1/Ar_periodic.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-ot-refine-3/
-rw-r--r--         899 2019-12-23 21:11 tests/QS/regtest-ot-refine-3/o2_ot_lwdn_on_the_fly_l1.inp
-rw-r--r--         987 2019-12-23 21:11 tests/QS/regtest-ot-refine-3/h2o_ot_poly_on_the_fly_l1.inp
-rw-r--r--         986 2019-12-23 21:11 tests/QS/regtest-ot-refine-3/h2o_ot_precond_1.inp
-rw-r--r--        1503 2019-12-23 21:11 tests/QS/regtest-ot-refine-3/TEST_FILES
-rw-r--r--         993 2019-12-23 21:11 tests/QS/regtest-ot-refine-3/h2o_ot_precond_3.inp
-rw-r--r--         858 2019-12-23 21:11 tests/QS/regtest-ot-refine-3/o2_ot_refine_4.inp
-rw-r--r--         899 2019-12-23 21:11 tests/QS/regtest-ot-refine-3/o2_ot_poly_on_the_fly_l1.inp
-rw-r--r--         987 2019-12-23 21:11 tests/QS/regtest-ot-refine-3/h2o_ot_lwdn_on_the_fly_l1.inp
-rw-r--r--        4042 2019-12-23 21:11 tests/QS/regtest-ot-refine-3/TEST_FILES_RESET
-rw-r--r--         866 2019-12-23 21:11 tests/QS/regtest-ot-refine-3/o2_ot_refine_3.inp
-rw-r--r--         984 2019-12-23 21:11 tests/QS/regtest-ot-refine-3/h2o_ot_precond_2.inp
-rw-r--r--         946 2019-12-23 21:11 tests/QS/regtest-ot-refine-3/h2o_ot_refine_4.inp
-rw-r--r--         991 2019-12-23 21:11 tests/QS/regtest-ot-refine-3/h2o_ot_precond_4.inp
-rw-r--r--         954 2019-12-23 21:11 tests/QS/regtest-ot-refine-3/h2o_ot_refine_3.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-polar/
-rw-r--r--         716 2019-12-23 21:11 tests/QS/regtest-polar/xTB_LRraman_loc.inp
-rw-r--r--        1765 2019-12-23 21:11 tests/QS/regtest-polar/H2O_md_polar.inp
-rw-r--r--        1008 2019-12-23 21:11 tests/QS/regtest-polar/TEST_FILES
-rw-r--r--        1250 2019-12-23 21:11 tests/QS/regtest-polar/h2o_LRraman_loc.inp
-rw-r--r--          29 2019-12-23 21:11 tests/QS/regtest-polar/TEST_FILES_RESET
-rw-r--r--         679 2019-12-23 21:11 tests/QS/regtest-polar/xTB_LRraman.inp
-rw-r--r--        1037 2019-12-23 21:11 tests/QS/regtest-polar/h2o_LRraman.inp
-rw-r--r--        1266 2019-12-23 21:11 tests/QS/regtest-polar/h2o_LRraman_LRI.inp
-rw-r--r--        1412 2019-12-23 21:11 tests/QS/regtest-polar/h2o_LRraman_noort.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-md-extrap/
-rw-r--r--        1228 2019-12-23 21:11 tests/QS/regtest-md-extrap/extrap-7.inp
-rw-r--r--        1206 2019-12-23 21:11 tests/QS/regtest-md-extrap/extrap-3.inp
-rw-r--r--        1209 2019-12-23 21:11 tests/QS/regtest-md-extrap/extrap-2-far.inp
-rw-r--r--        1203 2019-12-23 21:11 tests/QS/regtest-md-extrap/extrap-9.inp
-rw-r--r--        2295 2019-12-23 21:11 tests/QS/regtest-md-extrap/TEST_FILES
-rw-r--r--        1212 2019-12-23 21:11 tests/QS/regtest-md-extrap/extrap-8-far.inp
-rw-r--r--        1215 2019-12-23 21:11 tests/QS/regtest-md-extrap/extrap-1.inp
-rw-r--r--        1207 2019-12-23 21:11 tests/QS/regtest-md-extrap/extrap-9-far.inp
-rw-r--r--        1219 2019-12-23 21:11 tests/QS/regtest-md-extrap/extrap-1-far.inp
-rw-r--r--        1208 2019-12-23 21:11 tests/QS/regtest-md-extrap/extrap-8.inp
-rw-r--r--        2188 2019-12-23 21:11 tests/QS/regtest-md-extrap/TEST_FILES_RESET
-rw-r--r--        1223 2019-12-23 21:11 tests/QS/regtest-md-extrap/extrap-4.inp
-rw-r--r--        1202 2019-12-23 21:11 tests/QS/regtest-md-extrap/extrap-10.inp
-rw-r--r--        1206 2019-12-23 21:11 tests/QS/regtest-md-extrap/extrap-6.inp
-rw-r--r--        1210 2019-12-23 21:11 tests/QS/regtest-md-extrap/extrap-4-far.inp
-rw-r--r--        1210 2019-12-23 21:11 tests/QS/regtest-md-extrap/extrap-6-far.inp
-rw-r--r--        1205 2019-12-23 21:11 tests/QS/regtest-md-extrap/extrap-2.inp
-rw-r--r--        1203 2019-12-23 21:11 tests/QS/regtest-md-extrap/extrap-5-far.inp
-rw-r--r--        1199 2019-12-23 21:11 tests/QS/regtest-md-extrap/extrap-5.inp
-rw-r--r--        1206 2019-12-23 21:11 tests/QS/regtest-md-extrap/extrap-10-far.inp
-rw-r--r--        1210 2019-12-23 21:11 tests/QS/regtest-md-extrap/extrap-3-far.inp
-rw-r--r--        1232 2019-12-23 21:11 tests/QS/regtest-md-extrap/extrap-7-far.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-admm-qps/
-rw-r--r--        1767 2019-12-23 21:11 tests/QS/regtest-admm-qps/H2O-ADMMS-OPTX.inp
-rw-r--r--        1665 2019-12-23 21:11 tests/QS/regtest-admm-qps/H2O-ADMMS.inp
-rw-r--r--         977 2019-12-23 21:11 tests/QS/regtest-admm-qps/TEST_FILES
-rw-r--r--        1622 2019-12-23 21:11 tests/QS/regtest-admm-qps/O2-triplett-ADMMP-debug_forces.inp
-rw-r--r--        1810 2019-12-23 21:11 tests/QS/regtest-admm-qps/CH4-ADMMS-stress-tensor-numerical.inp
-rw-r--r--         603 2019-12-23 21:11 tests/QS/regtest-admm-qps/TEST_FILES_RESET
-rw-r--r--        1554 2019-12-23 21:11 tests/QS/regtest-admm-qps/O2-triplett-ADMMS.inp
-rw-r--r--        1518 2019-12-23 21:11 tests/QS/regtest-admm-qps/H2O-ADMMP-OPTX.inp
-rw-r--r--        1868 2019-12-23 21:11 tests/QS/regtest-admm-qps/CH4-ADMMS-stress-tensor-analytical.inp
-rw-r--r--        1684 2019-12-23 21:11 tests/QS/regtest-admm-qps/H2O-ADMMQ_debug_forces.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-sccs-3/
-rw-r--r--        2803 2019-12-23 21:11 tests/QS/regtest-sccs-3/H2O_sccs_td_cd5_geo_opt.inp
-rw-r--r--         203 2019-12-23 21:11 tests/QS/regtest-sccs-3/TEST_FILES
-rw-r--r--           0 2019-12-23 21:11 tests/QS/regtest-sccs-3/TEST_FILES_RESET
-rw-r--r--        2737 2019-12-23 21:11 tests/QS/regtest-sccs-3/H2O_sccs_td_cd5.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-pao-3/
-rw-r--r--         984 2019-12-23 21:11 tests/QS/regtest-pao-3/He_pao_initguess_rotinv.inp
-rw-r--r--         980 2019-12-23 21:11 tests/QS/regtest-pao-3/He_pao_initguess_fock.inp
-rw-r--r--         865 2019-12-23 21:11 tests/QS/regtest-pao-3/He_ref.inp
-rw-r--r--         588 2019-12-23 21:11 tests/QS/regtest-pao-3/TEST_FILES
-rw-r--r--           0 2019-12-23 21:11 tests/QS/regtest-pao-3/TEST_FILES_RESET
-rw-r--r--         978 2019-12-23 21:11 tests/QS/regtest-pao-3/He_pao_initguess_exp.inp
-rw-r--r--        1027 2019-12-23 21:11 tests/QS/regtest-pao-3/He_pao_initguess_gth.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-mp2-lr/
-rw-r--r--        1517 2019-12-23 21:11 tests/QS/regtest-mp2-lr/H2O-mp2-direct-lr.inp
-rw-r--r--        1677 2019-12-23 21:11 tests/QS/regtest-mp2-lr/H2O-mp2-gpw-lr.inp
-rw-r--r--         369 2019-12-23 21:11 tests/QS/regtest-mp2-lr/TEST_FILES
-rw-r--r--         137 2019-12-23 21:11 tests/QS/regtest-mp2-lr/H2O_gas.xyz
-rw-r--r--           0 2019-12-23 21:11 tests/QS/regtest-mp2-lr/TEST_FILES_RESET
-rw-r--r--        1809 2019-12-23 21:11 tests/QS/regtest-mp2-lr/H2O-ri-mp2-lr-mme.inp
-rw-r--r--        1758 2019-12-23 21:11 tests/QS/regtest-mp2-lr/H2O-ri-mp2-lr.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-admm-1/
-rw-r--r--        1646 2019-12-23 21:11 tests/QS/regtest-admm-1/CH3-BP-NONE_OT_OFF.inp
-rw-r--r--        1866 2019-12-23 21:11 tests/QS/regtest-admm-1/H2O-admm-emd.inp
-rw-r--r--         878 2019-12-23 21:11 tests/QS/regtest-admm-1/TEST_FILES
-rw-r--r--        1638 2019-12-23 21:11 tests/QS/regtest-admm-1/CH3-BP-NONE.inp
-rw-r--r--        1673 2019-12-23 21:11 tests/QS/regtest-admm-1/CH3-BP-NO_CORR_GAPW.inp
-rw-r--r--        1677 2019-12-23 21:11 tests/QS/regtest-admm-1/CH3-BP-NO_CORR_GPW.inp
-rw-r--r--           0 2019-12-23 21:11 tests/QS/regtest-admm-1/TEST_FILES_RESET
-rw-r--r--        1650 2019-12-23 21:11 tests/QS/regtest-admm-1/CH3-BP-MO_NO_DIAG.inp
-rw-r--r--        1652 2019-12-23 21:11 tests/QS/regtest-admm-1/CH3-BP-MO_DIAG.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-gw-cubic/
-rw-r--r--        2202 2019-12-23 21:11 tests/QS/regtest-gw-cubic/G0W0_OH_PBE_svd.inp
-rw-r--r--          93 2019-12-23 21:11 tests/QS/regtest-gw-cubic/OH_radical_gas.xyz
-rw-r--r--        2248 2019-12-23 21:11 tests/QS/regtest-gw-cubic/G0W0_H2O_PBE0.inp
-rw-r--r--         599 2019-12-23 21:11 tests/QS/regtest-gw-cubic/TEST_FILES
-rw-r--r--        1951 2019-12-23 21:11 tests/QS/regtest-gw-cubic/G0W0_kpoints_from_Gamma.inp
-rw-r--r--         137 2019-12-23 21:11 tests/QS/regtest-gw-cubic/H2O_gas.xyz
-rw-r--r--           0 2019-12-23 21:11 tests/QS/regtest-gw-cubic/TEST_FILES_RESET
-rw-r--r--        2363 2019-12-23 21:11 tests/QS/regtest-gw-cubic/G0W0_H2O_PBE_periodic.inp
-rw-r--r--        2141 2019-12-23 21:11 tests/QS/regtest-gw-cubic/G0W0_kpoints_H2O.inp
-rw-r--r--        2160 2019-12-23 21:11 tests/QS/regtest-gw-cubic/G0W0_OH_PBE.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-cdft-3-1/
-rw-r--r--         373 2019-12-23 21:11 tests/QS/regtest-cdft-3-1/subsys.inc
-rw-r--r--        2336 2019-12-23 21:11 tests/QS/regtest-cdft-3-1/becke_qs_reversed.inc
-rw-r--r--         794 2019-12-23 21:11 tests/QS/regtest-cdft-3-1/TEST_FILES
-rw-r--r--          79 2019-12-23 21:11 tests/QS/regtest-cdft-3-1/HeH.xyz
-rw-r--r--        1630 2019-12-23 21:11 tests/QS/regtest-cdft-3-1/dft-common-params.inc
-rw-r--r--        2336 2019-12-23 21:11 tests/QS/regtest-cdft-3-1/becke_qs.inc
-rw-r--r--        1168 2019-12-23 21:11 tests/QS/regtest-cdft-3-1/HeH-cdft-state-1.inp
-rw-r--r--          32 2019-12-23 21:11 tests/QS/regtest-cdft-3-1/TEST_FILES_RESET
-rw-r--r--         978 2019-12-23 21:11 tests/QS/regtest-cdft-3-1/HeH-noconstraint.inp
-rw-r--r--        2500 2019-12-23 21:11 tests/QS/regtest-cdft-3-1/HeH-mixed-cdft-reversed-1.inp
-rw-r--r--        1177 2019-12-23 21:11 tests/QS/regtest-cdft-3-1/HeH-cdft-state-2-reversed.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-mp2-stress/
-rw-r--r--        2323 2019-12-23 21:11 tests/QS/regtest-mp2-stress/H2O_stress_an.inp
-rw-r--r--         500 2019-12-23 21:11 tests/QS/regtest-mp2-stress/TEST_FILES
-rw-r--r--        2259 2019-12-23 21:11 tests/QS/regtest-mp2-stress/H2O_stress_numdiag_mme.inp
-rw-r--r--         109 2019-12-23 21:11 tests/QS/regtest-mp2-stress/TEST_FILES_RESET
-rw-r--r--        2031 2019-12-23 21:11 tests/QS/regtest-mp2-stress/H2_stress_num.inp
-rw-r--r--        1982 2019-12-23 21:11 tests/QS/regtest-mp2-stress/H2_stress_num_mme.inp
-rw-r--r--        2427 2019-12-23 21:11 tests/QS/regtest-mp2-stress/CH3_stress_an.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-nmr-5/
-rw-r--r--        1079 2019-12-23 21:11 tests/QS/regtest-nmr-5/h2o-gapw-1.inp
-rw-r--r--         909 2019-12-23 21:11 tests/QS/regtest-nmr-5/TEST_FILES
-rw-r--r--        1049 2019-12-23 21:11 tests/QS/regtest-nmr-5/o2-gapw-uks-1.inp
-rw-r--r--        7346 2019-12-23 21:11 tests/QS/regtest-nmr-5/TEST_FILES_RESET
-rw-r--r--        1061 2019-12-23 21:11 tests/QS/regtest-nmr-5/h2o-gapw-3.inp
-rw-r--r--        1004 2019-12-23 21:11 tests/QS/regtest-nmr-5/o2-gapw-uks-4.inp
-rw-r--r--        1031 2019-12-23 21:11 tests/QS/regtest-nmr-5/o2-gapw-uks-3.inp
-rw-r--r--        1034 2019-12-23 21:11 tests/QS/regtest-nmr-5/h2o-gapw-4.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-sym-2/
-rw-r--r--         966 2019-12-23 21:11 tests/QS/regtest-sym-2/c_24_graphite.inp
-rw-r--r--        2206 2019-12-23 21:11 tests/QS/regtest-sym-2/c_27_CaTiO3.inp
-rw-r--r--         721 2019-12-23 21:11 tests/QS/regtest-sym-2/c_24_sHex.inp
-rw-r--r--        1093 2019-12-23 21:11 tests/QS/regtest-sym-2/c_24_AlB4Mg.inp
-rw-r--r--        1337 2019-12-23 21:11 tests/QS/regtest-sym-2/c_17_V4Zn5.inp
-rw-r--r--        1231 2019-12-23 21:11 tests/QS/regtest-sym-2/c_24_Na3As.inp
-rw-r--r--        1094 2019-12-23 21:11 tests/QS/regtest-sym-2/c_24_Ctb.inp
-rw-r--r--        1564 2019-12-23 21:11 tests/QS/regtest-sym-2/c_22_moissanite6.inp
-rw-r--r--        3143 2019-12-23 21:11 tests/QS/regtest-sym-2/c_27_aS.inp
-rw-r--r--         936 2019-12-23 21:11 tests/QS/regtest-sym-2/c_24_Li3N.inp
-rw-r--r--        1566 2019-12-23 21:11 tests/QS/regtest-sym-2/c_1_FeS2.inp
-rw-r--r--         908 2019-12-23 21:11 tests/QS/regtest-sym-2/c_22_wurzite.inp
-rw-r--r--        3713 2019-12-23 21:11 tests/QS/regtest-sym-2/c_27_C3Cr7.inp
-rw-r--r--         938 2019-12-23 21:11 tests/QS/regtest-sym-2/c_24_NiAs.inp
-rw-r--r--        1269 2019-12-23 21:11 tests/QS/regtest-sym-2/c_17_SeTl.inp
-rw-r--r--        1725 2019-12-23 21:11 tests/QS/regtest-sym-2/c_24_W2B5.inp
-rw-r--r--        2039 2019-12-23 21:11 tests/QS/regtest-sym-2/c_22_Al5C3N.inp
-rw-r--r--        1075 2019-12-23 21:11 tests/QS/regtest-sym-2/c_24_CoSn.inp
-rw-r--r--        1104 2019-12-23 21:11 tests/QS/regtest-sym-2/c_17_rutile.inp
-rw-r--r--        1093 2019-12-23 21:11 tests/QS/regtest-sym-2/c_24_CaIn2.inp
-rw-r--r--         893 2019-12-23 21:11 tests/QS/regtest-sym-2/c_24_idealo.inp
-rw-r--r--        1243 2019-12-23 21:11 tests/QS/regtest-sym-2/c_24_AsTi.inp
-rw-r--r--        3710 2019-12-23 21:11 tests/QS/regtest-sym-2/TEST_FILES
-rw-r--r--        1866 2019-12-23 21:11 tests/QS/regtest-sym-2/c_24_AlN3Ti4.inp
-rw-r--r--        2511 2019-12-23 21:11 tests/QS/regtest-sym-2/c_24_lavesC36.inp
-rw-r--r--        1236 2019-12-23 21:11 tests/QS/regtest-sym-2/c_24_Ni3Sn.inp
-rw-r--r--         956 2019-12-23 21:11 tests/QS/regtest-sym-2/c_22_bgraphite.inp
-rw-r--r--        2038 2019-12-23 21:11 tests/QS/regtest-sym-2/c_21_Mg2Ni.inp
-rw-r--r--         945 2019-12-23 21:11 tests/QS/regtest-sym-2/c_27_aIrV.inp
-rw-r--r--        1098 2019-12-23 21:11 tests/QS/regtest-sym-2/c_27_CaCl2.inp
-rw-r--r--        1433 2019-12-23 21:11 tests/QS/regtest-sym-2/c_17_Si2U3.inp
-rw-r--r--        1877 2019-12-23 21:11 tests/QS/regtest-sym-2/c_25_BaS3.inp
-rw-r--r--        1258 2019-12-23 21:11 tests/QS/regtest-sym-2/c_27_aNp.inp
-rw-r--r--         978 2019-12-23 21:11 tests/QS/regtest-sym-2/c_22_BN.inp
-rw-r--r--        1276 2019-12-23 21:11 tests/QS/regtest-sym-2/c_22_moissanite4.inp
-rw-r--r--         936 2019-12-23 21:11 tests/QS/regtest-sym-2/c_17_TCC.inp
-rw-r--r--           0 2019-12-23 21:11 tests/QS/regtest-sym-2/TEST_FILES_RESET
-rw-r--r--        1328 2019-12-23 21:11 tests/QS/regtest-sym-2/c_23_Fe2P.inp
-rw-r--r--        2976 2019-12-23 21:11 tests/QS/regtest-sym-2/c_17_sCrFe.inp
-rw-r--r--         856 2019-12-23 21:11 tests/QS/regtest-sym-2/c_17_ThH2.inp
-rw-r--r--        1078 2019-12-23 21:11 tests/QS/regtest-sym-2/c_24_CaCu5.inp
-rw-r--r--        1087 2019-12-23 21:11 tests/QS/regtest-sym-2/c_24_MoS2.inp
-rw-r--r--        1573 2019-12-23 21:11 tests/QS/regtest-sym-2/c_17_zircon.inp
-rw-r--r--        1571 2019-12-23 21:11 tests/QS/regtest-sym-2/c_25_AgAuSe.inp
-rw-r--r--        1574 2019-12-23 21:11 tests/QS/regtest-sym-2/c_24_lavesC14.inp
-rw-r--r--        1555 2019-12-23 21:11 tests/QS/regtest-sym-2/c_24_tridymite.inp
-rw-r--r--         934 2019-12-23 21:11 tests/QS/regtest-sym-2/c_27_bP.inp
-rw-r--r--        1060 2019-12-23 21:11 tests/QS/regtest-sym-2/c_24_Cu2Te.inp
-rw-r--r--        1530 2019-12-23 21:11 tests/QS/regtest-sym-2/c_24_CMo.inp
-rw-r--r--        3445 2019-12-23 21:11 tests/QS/regtest-sym-2/c_23_KAgCN2.inp
-rw-r--r--        1103 2019-12-23 21:11 tests/QS/regtest-sym-2/c_24_LiBC.inp
-rw-r--r--         910 2019-12-23 21:11 tests/QS/regtest-sym-2/c_17_PtS.inp
-rw-r--r--         922 2019-12-23 21:11 tests/QS/regtest-sym-2/c_24_aLa.inp
-rw-r--r--        1535 2019-12-23 21:11 tests/QS/regtest-sym-2/c_24_CuS.inp
-rw-r--r--        1223 2019-12-23 21:11 tests/QS/regtest-sym-2/c_24_AlCCr2.inp
-rw-r--r--        1225 2019-12-23 21:11 tests/QS/regtest-sym-2/c_21_bainite.inp
-rw-r--r--         927 2019-12-23 21:11 tests/QS/regtest-sym-2/c_24_londsalite.inp
-rw-r--r--         795 2019-12-23 21:11 tests/QS/regtest-sym-2/c_27_aU.inp
-rw-r--r--        1282 2019-12-23 21:11 tests/QS/regtest-sym-2/c_17_SiU3.inp
-rw-r--r--        1331 2019-12-23 21:11 tests/QS/regtest-sym-2/c_21_CrSi2.inp
-rw-r--r--        1369 2019-12-23 21:11 tests/QS/regtest-sym-2/c_21_bquartz.inp
-rw-r--r--         778 2019-12-23 21:11 tests/QS/regtest-sym-2/c_24_hcpA3.inp
-rw-r--r--        1861 2019-12-23 21:11 tests/QS/regtest-sym-2/c_1_AsKSe2.inp
-rw-r--r--        1413 2019-12-23 21:11 tests/QS/regtest-sym-2/c_23_calcite.inp
-rw-r--r--        1097 2019-12-23 21:11 tests/QS/regtest-sym-2/c_24_InNi2.inp
-rw-r--r--        1549 2019-12-23 21:11 tests/QS/regtest-sym-2/c_25_AlPS4.inp
-rw-r--r--         911 2019-12-23 21:11 tests/QS/regtest-sym-2/c_24_BNk.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-rel/
-rw-r--r--        1245 2019-12-23 21:11 tests/QS/regtest-rel/h2o-5.inp
-rw-r--r--        1154 2019-12-23 21:11 tests/QS/regtest-rel/h2o.inp
-rw-r--r--        1154 2019-12-23 21:11 tests/QS/regtest-rel/h2o-2.inp
-rw-r--r--         780 2019-12-23 21:11 tests/QS/regtest-rel/TEST_FILES
-rw-r--r--        1259 2019-12-23 21:11 tests/QS/regtest-rel/h2o-3.inp
-rw-r--r--         134 2019-12-23 21:11 tests/QS/regtest-rel/TEST_FILES_RESET
-rw-r--r--        8544 2019-12-23 21:11 tests/QS/regtest-rel/Hg_rel.inp
-rw-r--r--        1154 2019-12-23 21:11 tests/QS/regtest-rel/h2o-1.inp
-rw-r--r--        1177 2019-12-23 21:11 tests/QS/regtest-rel/h2o-4.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-double-hybrid-1/
-rw-r--r--        1809 2019-12-23 21:11 tests/QS/regtest-double-hybrid-1/H2O_B2PLYP_GPW.inp
-rw-r--r--         203 2019-12-23 21:11 tests/QS/regtest-double-hybrid-1/TEST_FILES
-rw-r--r--         137 2019-12-23 21:11 tests/QS/regtest-double-hybrid-1/H2O_gas.xyz
-rw-r--r--          55 2019-12-23 21:11 tests/QS/regtest-double-hybrid-1/TEST_FILES_RESET
-rw-r--r--        1801 2019-12-23 21:11 tests/QS/regtest-double-hybrid-1/H2O_B2PLYP.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-sym-1/
-rw-r--r--        1726 2019-12-23 21:11 tests/QS/regtest-sym-1/c_17_Mn3O4.inp
-rw-r--r--        1078 2019-12-23 21:11 tests/QS/regtest-sym-1/c_17_Al2Cu.inp
-rw-r--r--        1106 2019-12-23 21:11 tests/QS/regtest-sym-1/c_17_anatase.inp
-rw-r--r--        1197 2019-12-23 21:11 tests/QS/regtest-sym-1/c_17_HoCoGa5.inp
-rw-r--r--        1646 2019-12-23 21:11 tests/QS/regtest-sym-1/c_17_Mn12Th.inp
-rw-r--r--         907 2019-12-23 21:11 tests/QS/regtest-sym-1/c_17_gCuTi.inp
-rw-r--r--        4380 2019-12-23 21:11 tests/QS/regtest-sym-1/c_17_PPr4.inp
-rw-r--r--        1229 2019-12-23 21:11 tests/QS/regtest-sym-1/c_17_MoB.inp
-rw-r--r--        1238 2019-12-23 21:11 tests/QS/regtest-sym-1/c_15_stannite.inp
-rw-r--r--        1840 2019-12-23 21:11 tests/QS/regtest-sym-1/c_13_PdS.inp
-rw-r--r--         928 2019-12-23 21:11 tests/QS/regtest-sym-1/c_17_N2.inp
-rw-r--r--        3365 2019-12-23 21:11 tests/QS/regtest-sym-1/c_14_keatite.inp
-rw-r--r--        1059 2019-12-23 21:11 tests/QS/regtest-sym-1/c_10_Al3Ni2.inp
-rw-r--r--         750 2019-12-23 21:11 tests/QS/regtest-sym-1/c_17_AuCu.inp
-rw-r--r--        1275 2019-12-23 21:11 tests/QS/regtest-sym-1/c_17_bBeO.inp
-rw-r--r--         933 2019-12-23 21:11 tests/QS/regtest-sym-1/c_10_caswellsiverite.inp
-rw-r--r--        1346 2019-12-23 21:11 tests/QS/regtest-sym-1/c_17_NbNi8.inp
-rw-r--r--        1280 2019-12-23 21:11 tests/QS/regtest-sym-1/c_17_Ir3Si.inp
-rw-r--r--        3701 2019-12-23 21:11 tests/QS/regtest-sym-1/TEST_FILES
-rw-r--r--        1281 2019-12-23 21:11 tests/QS/regtest-sym-1/c_17_AsCuSiZr.inp
-rw-r--r--        1561 2019-12-23 21:11 tests/QS/regtest-sym-1/c_14_cristaobalite.inp
-rw-r--r--         714 2019-12-23 21:11 tests/QS/regtest-sym-1/c_17_aPa.inp
-rw-r--r--        1016 2019-12-23 21:11 tests/QS/regtest-sym-1/c_13_MoNi4.inp
-rw-r--r--         906 2019-12-23 21:11 tests/QS/regtest-sym-1/c_17_NbP.inp
-rw-r--r--         845 2019-12-23 21:11 tests/QS/regtest-sym-1/c_10_omega.inp
-rw-r--r--         838 2019-12-23 21:11 tests/QS/regtest-sym-1/c_10_BaPtSb.inp
-rw-r--r--        1087 2019-12-23 21:11 tests/QS/regtest-sym-1/c_12_BPO4.inp
-rw-r--r--         851 2019-12-23 21:11 tests/QS/regtest-sym-1/c_10_aSm.inp
-rw-r--r--         703 2019-12-23 21:11 tests/QS/regtest-sym-1/c_17_In.inp
-rw-r--r--        1530 2019-12-23 21:11 tests/QS/regtest-sym-1/c_14_ST12.inp
-rw-r--r--           0 2019-12-23 21:11 tests/QS/regtest-sym-1/TEST_FILES_RESET
-rw-r--r--        1020 2019-12-23 21:11 tests/QS/regtest-sym-1/c_17_Al4Ba.inp
-rw-r--r--         796 2019-12-23 21:11 tests/QS/regtest-sym-1/c_10_hgraphite.inp
-rw-r--r--        1530 2019-12-23 21:11 tests/QS/regtest-sym-1/c_17_Ga2Hf.inp
-rw-r--r--         790 2019-12-23 21:11 tests/QS/regtest-sym-1/c_10_bO2.inp
-rw-r--r--        1250 2019-12-23 21:11 tests/QS/regtest-sym-1/c_15_chalcopyrite.inp
-rw-r--r--         914 2019-12-23 21:11 tests/QS/regtest-sym-1/c_17_CuTi3.inp
-rw-r--r--        1257 2019-12-23 21:11 tests/QS/regtest-sym-1/c_15_BaS3.inp
-rw-r--r--        1204 2019-12-23 21:11 tests/QS/regtest-sym-1/c_10_Mo2B5.inp
-rw-r--r--         947 2019-12-23 21:11 tests/QS/regtest-sym-1/c_17_bNp.inp
-rw-r--r--         945 2019-12-23 21:11 tests/QS/regtest-sym-1/c_17_Al3Ti.inp
-rw-r--r--        1531 2019-12-23 21:11 tests/QS/regtest-sym-1/c_10_aB.inp
-rw-r--r--        1144 2019-12-23 21:11 tests/QS/regtest-sym-1/c_12_Al2CdS4.inp
-rw-r--r--         788 2019-12-23 21:11 tests/QS/regtest-sym-1/c_17_BCT5Si.inp
-rw-r--r--        1420 2019-12-23 21:11 tests/QS/regtest-sym-1/c_10_LiNbO3.inp
-rw-r--r--        1337 2019-12-23 21:11 tests/QS/regtest-sym-1/c_13_Te4Ti5.inp
-rw-r--r--         870 2019-12-23 21:11 tests/QS/regtest-sym-1/c_17_MoSi2.inp
-rw-r--r--        1072 2019-12-23 21:11 tests/QS/regtest-sym-1/c_17_Cu2Sb.inp
-rw-r--r--        8825 2019-12-23 21:11 tests/QS/regtest-sym-1/c_10_bB.inp
-rw-r--r--        1635 2019-12-23 21:11 tests/QS/regtest-sym-1/c_10_Fe7W6.inp
-rw-r--r--        1176 2019-12-23 21:11 tests/QS/regtest-sym-1/c_10_CaC6.inp
-rw-r--r--        1268 2019-12-23 21:11 tests/QS/regtest-sym-1/c_17_Al3Zr.inp
-rw-r--r--        3756 2019-12-23 21:11 tests/QS/regtest-sym-1/c_17_In2S3.inp
-rw-r--r--         900 2019-12-23 21:11 tests/QS/regtest-sym-1/c_17_PbO.inp
-rw-r--r--        2975 2019-12-23 21:11 tests/QS/regtest-sym-1/c_17_bU.inp
-rw-r--r--         770 2019-12-23 21:11 tests/QS/regtest-sym-1/c_17_bSn.inp
-rw-r--r--         738 2019-12-23 21:11 tests/QS/regtest-sym-1/c_10_WC.inp
-rw-r--r--        1022 2019-12-23 21:11 tests/QS/regtest-sym-1/c_15_PZT.inp
-rw-r--r--        1020 2019-12-23 21:11 tests/QS/regtest-sym-1/c_10_Bi2Te3.inp
-rw-r--r--        4549 2019-12-23 21:11 tests/QS/regtest-sym-1/c_17_B50.inp
-rw-r--r--        2524 2019-12-23 21:11 tests/QS/regtest-sym-1/c_10_H3Ho.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-pao-2/
-rw-r--r--        1339 2019-12-23 21:11 tests/QS/regtest-pao-2/H2O_pao_exp_restart.inp
-rw-r--r--        1417 2019-12-23 21:11 tests/QS/regtest-pao-2/H2O_pao_eq_prim.inp
-rw-r--r--        1092 2019-12-23 21:11 tests/QS/regtest-pao-2/H2O_ref2.inp
-rw-r--r--        2092 2019-12-23 21:11 tests/QS/regtest-pao-2/TEST_FILES
-rw-r--r--        1642 2019-12-23 21:11 tests/QS/regtest-pao-2/H2O_pao_exp_cluster_MD.inp
-rw-r--r--        1470 2019-12-23 21:11 tests/QS/regtest-pao-2/H2O_pao_rotinv_restart.inp
-rw-r--r--        1409 2019-12-23 21:11 tests/QS/regtest-pao-2/H2O_pao_minimal.inp
-rw-r--r--        1632 2019-12-23 21:11 tests/QS/regtest-pao-2/H2O_pao_exp_cluster_sp.inp
-rw-r--r--        1853 2019-12-23 21:11 tests/QS/regtest-pao-2/H2O_pao_rotinv_hybrid.inp
-rw-r--r--           0 2019-12-23 21:11 tests/QS/regtest-pao-2/TEST_FILES_RESET
-rw-r--r--        1509 2019-12-23 21:11 tests/QS/regtest-pao-2/H2O_pao_exp_hybrid.inp
-rw-r--r--        1543 2019-12-23 21:11 tests/QS/regtest-pao-2/H2O_pao_exp.inp
-rw-r--r--        1428 2019-12-23 21:11 tests/QS/regtest-pao-2/H2O_pao_check_grad.inp
-rw-r--r--        1593 2019-12-23 21:11 tests/QS/regtest-pao-2/H2O_pao_exp_cluster.inp
-rw-r--r--        1701 2019-12-23 21:11 tests/QS/regtest-pao-2/H2O_pao_gth.inp
-rw-r--r--        1635 2019-12-23 21:11 tests/QS/regtest-pao-2/H2O_pao_gth_hybrid.inp
-rw-r--r--        1485 2019-12-23 21:11 tests/QS/regtest-pao-2/H2O_pao_fock_hybrid.inp
-rw-r--r--        1838 2019-12-23 21:11 tests/QS/regtest-pao-2/H2O_pao_rotinv.inp
-rw-r--r--        1130 2019-12-23 21:11 tests/QS/regtest-pao-2/H2O_ref.inp
-rw-r--r--        1614 2019-12-23 21:11 tests/QS/regtest-pao-2/H2O_pao_fock.inp
-rw-r--r--        1588 2019-12-23 21:11 tests/QS/regtest-pao-2/H2O_pao_exp_sp.inp
-rw-r--r--        1167 2019-12-23 21:11 tests/QS/regtest-pao-2/H2O_pao_mixing.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-ri-laplace-mp2/
-rw-r--r--        1647 2019-12-23 21:11 tests/QS/regtest-ri-laplace-mp2/RI_laplace_MP2_CH3.inp
-rw-r--r--         302 2019-12-23 21:11 tests/QS/regtest-ri-laplace-mp2/TEST_FILES
-rw-r--r--        1652 2019-12-23 21:11 tests/QS/regtest-ri-laplace-mp2/RI_laplace_MP2_H2O.inp
-rw-r--r--         137 2019-12-23 21:11 tests/QS/regtest-ri-laplace-mp2/H2O_gas.xyz
-rw-r--r--          82 2019-12-23 21:11 tests/QS/regtest-ri-laplace-mp2/TEST_FILES_RESET
-rw-r--r--        1689 2019-12-23 21:11 tests/QS/regtest-ri-laplace-mp2/RI_laplace_MP2_CH3_svd.inp
-rw-r--r--         143 2019-12-23 21:11 tests/QS/regtest-ri-laplace-mp2/CH3.xyz
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-gapw-4/
-rw-r--r--        2085 2019-12-23 21:11 tests/QS/regtest-gapw-4/CO_xastpxfh_locall.inp
-rw-r--r--        2061 2019-12-23 21:11 tests/QS/regtest-gapw-4/CO_xastpxfh.inp
-rw-r--r--        2200 2019-12-23 21:11 tests/QS/regtest-gapw-4/CO_xastpxfh_150Ry.inp
-rw-r--r--        2133 2019-12-23 21:11 tests/QS/regtest-gapw-4/CO_xastpxfh_pdos.inp
-rw-r--r--         934 2019-12-23 21:11 tests/QS/regtest-gapw-4/H_hf_gapw_nopaw.inp
-rw-r--r--        1381 2019-12-23 21:11 tests/QS/regtest-gapw-4/H2O_Onopaw.inp
-rw-r--r--        2437 2019-12-23 21:11 tests/QS/regtest-gapw-4/TEST_FILES
-rw-r--r--        1307 2019-12-23 21:11 tests/QS/regtest-gapw-4/H2O_allnopaw.inp
-rw-r--r--        1466 2019-12-23 21:11 tests/QS/regtest-gapw-4/H2O_Onopaw_gop.inp
-rw-r--r--        1334 2019-12-23 21:11 tests/QS/regtest-gapw-4/H2O_Hnopaw_pp.inp
-rw-r--r--         685 2019-12-23 21:11 tests/QS/regtest-gapw-4/Ne-BP.inp
-rw-r--r--        1083 2019-12-23 21:11 tests/QS/regtest-gapw-4/H2O_constant_extpot_GAPW.inp
-rw-r--r--        1034 2019-12-23 21:11 tests/QS/regtest-gapw-4/H_hf_gapw_nopaw_full.inp
-rw-r--r--        5503 2019-12-23 21:11 tests/QS/regtest-gapw-4/TEST_FILES_RESET
-rw-r--r--        1750 2019-12-23 21:11 tests/QS/regtest-gapw-4/O2_xas_beta_spin.inp
-rw-r--r--         896 2019-12-23 21:11 tests/QS/regtest-gapw-4/Fe.inp
-rw-r--r--        1388 2019-12-23 21:11 tests/QS/regtest-gapw-4/H2O_gpw_full_gapw.inp
-rw-r--r--        1159 2019-12-23 21:11 tests/QS/regtest-gapw-4/H2O_uniform_efield_GAPW.inp
-rw-r--r--         953 2019-12-23 21:11 tests/QS/regtest-gapw-4/H_hf_gapw_forcepaw.inp
-rw-r--r--        1443 2019-12-23 21:11 tests/QS/regtest-gapw-4/CO.inp
-rw-r--r--        1378 2019-12-23 21:11 tests/QS/regtest-gapw-4/H2O_gpw.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-hf-3c/
-rw-r--r--        2739 2019-12-23 21:11 tests/QS/regtest-hf-3c/o2.inp
-rw-r--r--        2600 2019-12-23 21:11 tests/QS/regtest-hf-3c/h2o.inp
-rw-r--r--        4026 2019-12-23 21:11 tests/QS/regtest-hf-3c/exam.inp
-rw-r--r--        2782 2019-12-23 21:11 tests/QS/regtest-hf-3c/n3.inp
-rw-r--r--       11414 2019-12-23 21:11 tests/QS/regtest-hf-3c/taxol.inp
-rw-r--r--        2820 2019-12-23 21:11 tests/QS/regtest-hf-3c/ch2o.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-stress/
-rw-r--r--        1538 2019-12-23 21:11 tests/QS/regtest-stress/SiC-stress-pbe-nlcc.inp
-rw-r--r--         500 2019-12-23 21:11 tests/QS/regtest-stress/TEST_FILES
-rw-r--r--         394 2019-12-23 21:11 tests/QS/regtest-stress/LiH.qpf
-rw-r--r--         210 2019-12-23 21:11 tests/QS/regtest-stress/TEST_FILES_RESET
-rw-r--r--        1596 2019-12-23 21:11 tests/QS/regtest-stress/LiH-stress-pbe-uks.inp
-rw-r--r--        1602 2019-12-23 21:11 tests/QS/regtest-stress/LiH-stress-lda-uks.inp
-rw-r--r--        1578 2019-12-23 21:11 tests/QS/regtest-stress/LiH-stress-pbe-rks.inp
-rw-r--r--        1612 2019-12-23 21:11 tests/QS/regtest-stress/LiH-stress-lda-rks.inp
-rw-r--r--         922 2019-12-23 21:11 tests/QS/regtest-stress/LiH.qbf
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-mp2-2/
-rw-r--r--         203 2019-12-23 21:11 tests/QS/regtest-mp2-2/TEST_FILES
-rw-r--r--          12 2019-12-23 21:11 tests/QS/regtest-mp2-2/TEST_FILES_RESET
-rw-r--r--        1491 2019-12-23 21:11 tests/QS/regtest-mp2-2/H2O-02.inp
-rw-r--r--        1358 2019-12-23 21:11 tests/QS/regtest-mp2-2/Ne2.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-sccs-1/
-rw-r--r--        2740 2019-12-23 21:11 tests/QS/regtest-sccs-1/H2O_sccs_td_cd5_fg.inp
-rw-r--r--         416 2019-12-23 21:11 tests/QS/regtest-sccs-1/TEST_FILES
-rw-r--r--        2737 2019-12-23 21:11 tests/QS/regtest-sccs-1/H2O_sccs_td_fft.inp
-rw-r--r--           0 2019-12-23 21:11 tests/QS/regtest-sccs-1/TEST_FILES_RESET
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-hfx-2/
-rw-r--r--        1216 2019-12-23 21:11 tests/QS/regtest-hfx-2/H2O-lsd-c.inp
-rw-r--r--        1208 2019-12-23 21:11 tests/QS/regtest-hfx-2/H2O-c.inp
-rw-r--r--         779 2019-12-23 21:11 tests/QS/regtest-hfx-2/TEST_FILES
-rw-r--r--        1536 2019-12-23 21:11 tests/QS/regtest-hfx-2/H2O-lsd-sl.inp
-rw-r--r--        1245 2019-12-23 21:11 tests/QS/regtest-hfx-2/H2O-lsd-c_ic.inp
-rw-r--r--        1528 2019-12-23 21:11 tests/QS/regtest-hfx-2/H2O-sl.inp
-rw-r--r--           0 2019-12-23 21:11 tests/QS/regtest-hfx-2/TEST_FILES_RESET
-rw-r--r--        1594 2019-12-23 21:11 tests/QS/regtest-hfx-2/H2O-lsd-sl_ic.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-elpa-qr/
-rw-r--r--        1894 2019-12-23 21:11 tests/QS/regtest-elpa-qr/si128-elpa-qr-unsafe.inp
-rw-r--r--         624 2019-12-23 21:11 tests/QS/regtest-elpa-qr/TEST_FILES
-rw-r--r--        1387 2019-12-23 21:11 tests/QS/regtest-elpa-qr/si128-elpa.inp
-rw-r--r--        1825 2019-12-23 21:11 tests/QS/regtest-elpa-qr/si128-elpa-qr.inp
-rw-r--r--          32 2019-12-23 21:11 tests/QS/regtest-elpa-qr/TEST_FILES_RESET
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-as/
-rw-r--r--        1298 2019-12-23 21:11 tests/QS/regtest-as/h2o.inp
-rw-r--r--         515 2019-12-23 21:11 tests/QS/regtest-as/TEST_FILES
-rw-r--r--          31 2019-12-23 21:11 tests/QS/regtest-as/TEST_FILES_RESET
-rw-r--r--        1278 2019-12-23 21:11 tests/QS/regtest-as/be.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-mom-1/
-rw-r--r--        1027 2019-12-23 21:11 tests/QS/regtest-mom-1/h2o_pbe_mom_s1.inp
-rw-r--r--        1612 2019-12-23 21:11 tests/QS/regtest-mom-1/TEST_FILES
-rw-r--r--        1029 2019-12-23 21:11 tests/QS/regtest-mom-1/h2o_pbe_mom_t3.inp
-rw-r--r--        1027 2019-12-23 21:11 tests/QS/regtest-mom-1/h2o_pbe_mom_s2.inp
-rw-r--r--           0 2019-12-23 21:11 tests/QS/regtest-mom-1/TEST_FILES_RESET
-rw-r--r--        1051 2019-12-23 21:11 tests/QS/regtest-mom-1/h2o_pbe_mom_s3.inp
-rw-r--r--        1030 2019-12-23 21:11 tests/QS/regtest-mom-1/h2o_pbe_mom_t2.inp
-rw-r--r--         902 2019-12-23 21:11 tests/QS/regtest-mom-1/h2o_pbe_t1.inp
-rw-r--r--         902 2019-12-23 21:11 tests/QS/regtest-mom-1/h2o_pbe_gs.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-gw/
-rw-r--r--        2232 2019-12-23 21:11 tests/QS/regtest-gw/G0W0_H2O_PBE_ev_sc_RI_HFX_svd.inp
-rw-r--r--          93 2019-12-23 21:11 tests/QS/regtest-gw/OH_radical_gas.xyz
-rw-r--r--        2313 2019-12-23 21:11 tests/QS/regtest-gw/G0W0_H2O_PBE0.inp
-rw-r--r--         797 2019-12-23 21:11 tests/QS/regtest-gw/TEST_FILES
-rw-r--r--        2194 2019-12-23 21:11 tests/QS/regtest-gw/G0W0_OH_PBE_ev_sc.inp
-rw-r--r--        2160 2019-12-23 21:11 tests/QS/regtest-gw/G0W0_H2O_PBE_pade.inp
-rw-r--r--        2190 2019-12-23 21:11 tests/QS/regtest-gw/G0W0_H2O_PBE_ev_sc_RI_HFX.inp
-rw-r--r--         137 2019-12-23 21:11 tests/QS/regtest-gw/H2O_gas.xyz
-rw-r--r--        2236 2019-12-23 21:11 tests/QS/regtest-gw/G0W0_OH_PBE_ev_sc_svd.inp
-rw-r--r--         136 2019-12-23 21:11 tests/QS/regtest-gw/TEST_FILES_RESET
-rw-r--r--        2160 2019-12-23 21:11 tests/QS/regtest-gw/G0W0_H2O_PBE_ev_sc.inp
-rw-r--r--        2436 2019-12-23 21:11 tests/QS/regtest-gw/G0W0_H2O_PBE_periodic.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-lrigpw-2/
-rw-r--r--        1434 2019-12-23 21:11 tests/QS/regtest-lrigpw-2/2H2O_dpa_3.inp
-rw-r--r--        1442 2019-12-23 21:11 tests/QS/regtest-lrigpw-2/2H2O_dpa_5.inp
-rw-r--r--         918 2019-12-23 21:11 tests/QS/regtest-lrigpw-2/TEST_FILES
-rw-r--r--        1354 2019-12-23 21:11 tests/QS/regtest-lrigpw-2/2H2O_dpa_6.inp
-rw-r--r--        1434 2019-12-23 21:11 tests/QS/regtest-lrigpw-2/2H2O_dpa_2.inp
-rw-r--r--           2 2019-12-23 21:11 tests/QS/regtest-lrigpw-2/TEST_FILES_RESET
-rw-r--r--        1346 2019-12-23 21:11 tests/QS/regtest-lrigpw-2/2H2O_dpa_4.inp
-rw-r--r--        1434 2019-12-23 21:11 tests/QS/regtest-lrigpw-2/2H2O_dpa_1.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-md-lgvregion/
-rw-r--r--        1613 2019-12-23 21:11 tests/QS/regtest-md-lgvregion/langevin_regions-4.inp
-rw-r--r--        1008 2019-12-23 21:11 tests/QS/regtest-md-lgvregion/TEST_FILES
-rw-r--r--        2545 2019-12-23 21:11 tests/QS/regtest-md-lgvregion/langevin_regions-5.inp
-rw-r--r--          29 2019-12-23 21:11 tests/QS/regtest-md-lgvregion/TEST_FILES_RESET
-rw-r--r--        1732 2019-12-23 21:11 tests/QS/regtest-md-lgvregion/langevin_regions-3.inp
-rw-r--r--        1622 2019-12-23 21:11 tests/QS/regtest-md-lgvregion/langevin_regions-2.inp
-rw-r--r--        1622 2019-12-23 21:11 tests/QS/regtest-md-lgvregion/langevin_regions-1.inp
-rw-r--r--        2667 2019-12-23 21:11 tests/QS/regtest-md-lgvregion/langevin_regions-6.inp
-rw-r--r--        2684 2019-12-23 21:11 tests/QS/regtest-md-lgvregion/langevin_regions-7.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-double-hybrid-3/
-rw-r--r--         203 2019-12-23 21:11 tests/QS/regtest-double-hybrid-3/TEST_FILES
-rw-r--r--         137 2019-12-23 21:11 tests/QS/regtest-double-hybrid-3/H2O_gas.xyz
-rw-r--r--          60 2019-12-23 21:11 tests/QS/regtest-double-hybrid-3/TEST_FILES_RESET
-rw-r--r--        1974 2019-12-23 21:11 tests/QS/regtest-double-hybrid-3/H2O_B2PLYP_D3.inp
-rw-r--r--        1696 2019-12-23 21:11 tests/QS/regtest-double-hybrid-3/CH3_B2PLYP_allelec.inp
-rw-r--r--         143 2019-12-23 21:11 tests/QS/regtest-double-hybrid-3/CH3.xyz
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-sos-mp2-lr/
-rw-r--r--        1830 2019-12-23 21:11 tests/QS/regtest-sos-mp2-lr/H2O-sos-mp2-cubic-lr.inp
-rw-r--r--         187 2019-12-23 21:11 tests/QS/regtest-sos-mp2-lr/TEST_FILES
-rw-r--r--         137 2019-12-23 21:11 tests/QS/regtest-sos-mp2-lr/H2O_gas.xyz
-rw-r--r--           0 2019-12-23 21:11 tests/QS/regtest-sos-mp2-lr/TEST_FILES_RESET
-rw-r--r--        1807 2019-12-23 21:11 tests/QS/regtest-sos-mp2-lr/H2O-sos-mp2-lr.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-ps-implicit-2-2/
-rw-r--r--         302 2019-12-23 21:11 tests/QS/regtest-ps-implicit-2-2/TEST_FILES
-rw-r--r--         715 2019-12-23 21:11 tests/QS/regtest-ps-implicit-2-2/TEST_FILES_RESET
-rw-r--r--        3250 2019-12-23 21:11 tests/QS/regtest-ps-implicit-2-2/H2O_mixed_periodic_aa_planar.inp
-rw-r--r--        2821 2019-12-23 21:11 tests/QS/regtest-ps-implicit-2-2/H2O_spatial_rho_dep_dielec.inp
-rw-r--r--        3270 2019-12-23 21:11 tests/QS/regtest-ps-implicit-2-2/H2O_mixed_periodic_planar.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-hfx-wfn-fitting/
-rw-r--r--        1713 2019-12-23 21:11 tests/QS/regtest-hfx-wfn-fitting/CH4-PBE0_TC.inp
-rw-r--r--        1708 2019-12-23 21:11 tests/QS/regtest-hfx-wfn-fitting/CH3-PBE0_TC.inp
-rw-r--r--         779 2019-12-23 21:11 tests/QS/regtest-hfx-wfn-fitting/TEST_FILES
-rw-r--r--        1768 2019-12-23 21:11 tests/QS/regtest-hfx-wfn-fitting/CH3-HSE06.inp
-rw-r--r--        1217 2019-12-23 21:11 tests/QS/regtest-hfx-wfn-fitting/TEST_FILES_RESET
-rw-r--r--        1649 2019-12-23 21:11 tests/QS/regtest-hfx-wfn-fitting/CH4-PBE0.inp
-rw-r--r--        1644 2019-12-23 21:11 tests/QS/regtest-hfx-wfn-fitting/CH3-PBE0.inp
-rw-r--r--        1773 2019-12-23 21:11 tests/QS/regtest-hfx-wfn-fitting/CH4-HSE06.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-cdft-4-3/
-rw-r--r--         373 2019-12-23 21:11 tests/QS/regtest-cdft-4-3/subsys.inc
-rw-r--r--        1337 2019-12-23 21:11 tests/QS/regtest-cdft-4-3/HeH-cdft-md-broyden-5-5.inp
-rw-r--r--        1337 2019-12-23 21:11 tests/QS/regtest-cdft-4-3/HeH-cdft-md-broyden-5-1.inp
-rw-r--r--        1335 2019-12-23 21:11 tests/QS/regtest-cdft-4-3/HeH-cdft-md-newton-1-1.inp
-rw-r--r--         939 2019-12-23 21:11 tests/QS/regtest-cdft-4-3/TEST_FILES
-rw-r--r--          79 2019-12-23 21:11 tests/QS/regtest-cdft-4-3/HeH.xyz
-rw-r--r--        2074 2019-12-23 21:11 tests/QS/regtest-cdft-4-3/HeH-mixed-cdft-md-newton-1-1.inp
-rw-r--r--        1639 2019-12-23 21:11 tests/QS/regtest-cdft-4-3/dft-common-params.inc
-rw-r--r--        2543 2019-12-23 21:11 tests/QS/regtest-cdft-4-3/becke_qs.inc
-rw-r--r--          32 2019-12-23 21:11 tests/QS/regtest-cdft-4-3/TEST_FILES_RESET
-rw-r--r--         978 2019-12-23 21:11 tests/QS/regtest-cdft-4-3/HeH-noconstraint.inp
-rw-r--r--        1197 2019-12-23 21:11 tests/QS/regtest-cdft-4-3/HeH-cdft-newton-fd1.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-xc/
-rw-r--r--          85 2019-12-23 21:11 tests/QS/regtest-xc/1He_PBEsol.inp
-rw-r--r--          83 2019-12-23 21:11 tests/QS/regtest-xc/1He_PBE0.inp
-rw-r--r--          82 2019-12-23 21:11 tests/QS/regtest-xc/1Ne_PBE.inp
-rw-r--r--          53 2019-12-23 21:11 tests/QS/regtest-xc/1H2_PBEsol.inp
-rw-r--r--          86 2019-12-23 21:11 tests/QS/regtest-xc/1Ne_PBEsol0.inp
-rw-r--r--          93 2019-12-23 21:11 tests/QS/regtest-xc/3He_PBEsol.inp
-rw-r--r--          91 2019-12-23 21:11 tests/QS/regtest-xc/3He_PBE0.inp
-rw-r--r--        1708 2019-12-23 21:11 tests/QS/regtest-xc/TEST_FILES
-rw-r--r--          50 2019-12-23 21:11 tests/QS/regtest-xc/3H2_PBE.inp
-rw-r--r--        1022 2019-12-23 21:11 tests/QS/regtest-xc/PBE_deriv.inc
-rw-r--r--          85 2019-12-23 21:11 tests/QS/regtest-xc/1Ne_PBEsol.inp
-rw-r--r--          90 2019-12-23 21:11 tests/QS/regtest-xc/3He_PBE.inp
-rw-r--r--          53 2019-12-23 21:11 tests/QS/regtest-xc/3H2_PBEsol.inp
-rw-r--r--           2 2019-12-23 21:11 tests/QS/regtest-xc/TEST_FILES_RESET
-rw-r--r--         575 2019-12-23 21:11 tests/QS/regtest-xc/tidy
-rw-r--r--        1072 2019-12-23 21:11 tests/QS/regtest-xc/PBE_energy.inc
-rw-r--r--          50 2019-12-23 21:11 tests/QS/regtest-xc/1H2_PBE.inp
-rw-r--r--          82 2019-12-23 21:11 tests/QS/regtest-xc/1He_PBE.inp
-rw-r--r--          83 2019-12-23 21:11 tests/QS/regtest-xc/1Ne_PBE0.inp
-rw-r--r--          86 2019-12-23 21:11 tests/QS/regtest-xc/1He_PBEsol0.inp
-rw-r--r--          94 2019-12-23 21:11 tests/QS/regtest-xc/3He_PBEsol0.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-rtp-1/
-rw-r--r--        1719 2019-12-23 21:11 tests/QS/regtest-rtp-1/H2plus-rtp.inp
-rw-r--r--        1482 2019-12-23 21:11 tests/QS/regtest-rtp-1/H2plus-emd-1.inp
-rw-r--r--         937 2019-12-23 21:11 tests/QS/regtest-rtp-1/TEST_FILES
-rw-r--r--        1404 2019-12-23 21:11 tests/QS/regtest-rtp-1/H2plus-emd.inp
-rw-r--r--           0 2019-12-23 21:11 tests/QS/regtest-rtp-1/TEST_FILES_RESET
-rw-r--r--        1531 2019-12-23 21:11 tests/QS/regtest-rtp-1/H2-emd.inp
-rw-r--r--        1379 2019-12-23 21:11 tests/QS/regtest-rtp-1/H2-rtp.inp
-rw-r--r--        1802 2019-12-23 21:11 tests/QS/regtest-rtp-1/H2plus-rtp-1.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-cdft-4-2/
-rw-r--r--        1283 2019-12-23 21:11 tests/QS/regtest-cdft-4-2/HeH-cdft-newton-ls-fd2backward.inp
-rw-r--r--         373 2019-12-23 21:11 tests/QS/regtest-cdft-4-2/subsys.inc
-rw-r--r--        1258 2019-12-23 21:11 tests/QS/regtest-cdft-4-2/HeH-cdft-newton-contls-fd2backward.inp
-rw-r--r--        1136 2019-12-23 21:11 tests/QS/regtest-cdft-4-2/TEST_FILES
-rw-r--r--          79 2019-12-23 21:11 tests/QS/regtest-cdft-4-2/HeH.xyz
-rw-r--r--        1261 2019-12-23 21:11 tests/QS/regtest-cdft-4-2/HeH-cdft-newton-fd1backward-restjacobian.inp
-rw-r--r--        1639 2019-12-23 21:11 tests/QS/regtest-cdft-4-2/dft-common-params.inc
-rw-r--r--        1260 2019-12-23 21:11 tests/QS/regtest-cdft-4-2/HeH-cdft-newton-fd2.inp
-rw-r--r--        3039 2019-12-23 21:11 tests/QS/regtest-cdft-4-2/becke_qs.inc
-rw-r--r--          32 2019-12-23 21:11 tests/QS/regtest-cdft-4-2/TEST_FILES_RESET
-rw-r--r--        1043 2019-12-23 21:11 tests/QS/regtest-cdft-4-2/HeH-noconstraint.inp
-rw-r--r--        1247 2019-12-23 21:11 tests/QS/regtest-cdft-4-2/HeH-cdft-newton-fd1central.inp
-rw-r--r--        1277 2019-12-23 21:11 tests/QS/regtest-cdft-4-2/HeH-cdft-newton-fd1backward.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-dm-ls-scf-2/
-rw-r--r--         875 2019-12-23 21:11 tests/QS/regtest-dm-ls-scf-2/ace_ala_nme_pm6_02.inp
-rw-r--r--         877 2019-12-23 21:11 tests/QS/regtest-dm-ls-scf-2/ace_ala_nme_pm6_09.inp
-rw-r--r--         878 2019-12-23 21:11 tests/QS/regtest-dm-ls-scf-2/ace_ala_nme_pm6_03.inp
-rw-r--r--         873 2019-12-23 21:11 tests/QS/regtest-dm-ls-scf-2/ace_ala_nme_pm6_01.inp
-rw-r--r--         878 2019-12-23 21:11 tests/QS/regtest-dm-ls-scf-2/ace_ala_nme_pm6_05.inp
-rw-r--r--        6912 2019-12-23 21:11 tests/QS/regtest-dm-ls-scf-2/H2O-32-dftb-trs4.inp
-rw-r--r--        1589 2019-12-23 21:11 tests/QS/regtest-dm-ls-scf-2/TEST_FILES
-rw-r--r--         876 2019-12-23 21:11 tests/QS/regtest-dm-ls-scf-2/ace_ala_nme_pm6_04.inp
-rw-r--r--         880 2019-12-23 21:11 tests/QS/regtest-dm-ls-scf-2/ace_ala_nme_pm6_12.inp
-rw-r--r--         872 2019-12-23 21:11 tests/QS/regtest-dm-ls-scf-2/ace_ala_nme_pm6_07.inp
-rw-r--r--         881 2019-12-23 21:11 tests/QS/regtest-dm-ls-scf-2/ace_ala_nme_pm6_06.inp
-rw-r--r--         877 2019-12-23 21:11 tests/QS/regtest-dm-ls-scf-2/ace_ala_nme_pm6_11.inp
-rw-r--r--        6896 2019-12-23 21:11 tests/QS/regtest-dm-ls-scf-2/H2O-32-dftb-ls-5.inp
-rw-r--r--         287 2019-12-23 21:11 tests/QS/regtest-dm-ls-scf-2/TEST_FILES_RESET
-rw-r--r--         874 2019-12-23 21:11 tests/QS/regtest-dm-ls-scf-2/ace_ala_nme_pm6_08.inp
-rw-r--r--         875 2019-12-23 21:11 tests/QS/regtest-dm-ls-scf-2/ace_ala_nme_pm6_10.inp
-rw-r--r--        6871 2019-12-23 21:11 tests/QS/regtest-dm-ls-scf-2/H2O-32-dftb-ls-4.inp
-rw-r--r--        6896 2019-12-23 21:11 tests/QS/regtest-dm-ls-scf-2/H2O-32-dftb-ls-6.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-hfx-block/
-rw-r--r--        3416 2019-12-23 21:11 tests/QS/regtest-hfx-block/H2-block-03.inp
-rw-r--r--         599 2019-12-23 21:11 tests/QS/regtest-hfx-block/TEST_FILES
-rw-r--r--        3421 2019-12-23 21:11 tests/QS/regtest-hfx-block/H2-block-01.inp
-rw-r--r--        3416 2019-12-23 21:11 tests/QS/regtest-hfx-block/H2-block-05.inp
-rw-r--r--           0 2019-12-23 21:11 tests/QS/regtest-hfx-block/TEST_FILES_RESET
-rw-r--r--        3421 2019-12-23 21:11 tests/QS/regtest-hfx-block/H2-block-06.inp
-rw-r--r--        3416 2019-12-23 21:11 tests/QS/regtest-hfx-block/H2-block-02.inp
-rw-r--r--        3416 2019-12-23 21:11 tests/QS/regtest-hfx-block/H2-block-04.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-gpw-2-1/
-rw-r--r--         808 2019-12-23 21:11 tests/QS/regtest-gpw-2-1/ZrO.inp
-rw-r--r--        1041 2019-12-23 21:11 tests/QS/regtest-gpw-2-1/H2O-2.inp
-rw-r--r--         911 2019-12-23 21:11 tests/QS/regtest-gpw-2-1/H2-vib_tc.inp
-rw-r--r--        1063 2019-12-23 21:11 tests/QS/regtest-gpw-2-1/H2O-4.inp
-rw-r--r--        1224 2019-12-23 21:11 tests/QS/regtest-gpw-2-1/TEST_FILES
-rw-r--r--        1062 2019-12-23 21:11 tests/QS/regtest-gpw-2-1/H2O-3.inp
-rw-r--r--         801 2019-12-23 21:11 tests/QS/regtest-gpw-2-1/Ar-12.inp
-rw-r--r--         743 2019-12-23 21:11 tests/QS/regtest-gpw-2-1/Ar-13.inp
-rw-r--r--           0 2019-12-23 21:11 tests/QS/regtest-gpw-2-1/TEST_FILES_RESET
-rw-r--r--         836 2019-12-23 21:11 tests/QS/regtest-gpw-2-1/H2-vib.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-rma-3D/
-rw-r--r--        1152 2019-12-23 21:11 tests/QS/regtest-rma-3D/H2O-OT-ASPC-1.inp
-rw-r--r--        1949 2019-12-23 21:11 tests/QS/regtest-rma-3D/OH-H2O-bsse.inp
-rw-r--r--        6896 2019-12-23 21:11 tests/QS/regtest-rma-3D/H2O-32-dftb-ls-2_mult.inp
-rw-r--r--         698 2019-12-23 21:11 tests/QS/regtest-rma-3D/TEST_FILES
-rw-r--r--         873 2019-12-23 21:11 tests/QS/regtest-rma-3D/H2O-6.inp
-rw-r--r--        6874 2019-12-23 21:11 tests/QS/regtest-rma-3D/H2O-32-dftb-ls-2.inp
-rw-r--r--         153 2019-12-23 21:11 tests/QS/regtest-rma-3D/TEST_FILES_RESET
-rw-r--r--        1653 2019-12-23 21:11 tests/QS/regtest-rma-3D/H2-big-nimages.inp
-rw-r--r--        2121 2019-12-23 21:11 tests/QS/regtest-rma-3D/H2O_grad_gpw.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-hirshfeld/
-rw-r--r--        1001 2019-12-23 21:11 tests/QS/regtest-hirshfeld/hlsd_9.inp
-rw-r--r--         982 2019-12-23 21:11 tests/QS/regtest-hirshfeld/hlsd_1.inp
-rw-r--r--         961 2019-12-23 21:11 tests/QS/regtest-hirshfeld/htest_1.inp
-rw-r--r--         960 2019-12-23 21:11 tests/QS/regtest-hirshfeld/htest_6.inp
-rw-r--r--        2099 2019-12-23 21:11 tests/QS/regtest-hirshfeld/TEST_FILES
-rw-r--r--         979 2019-12-23 21:11 tests/QS/regtest-hirshfeld/htest_8.inp
-rw-r--r--         960 2019-12-23 21:11 tests/QS/regtest-hirshfeld/htest_3.inp
-rw-r--r--         983 2019-12-23 21:11 tests/QS/regtest-hirshfeld/hlsd_5.inp
-rw-r--r--           0 2019-12-23 21:11 tests/QS/regtest-hirshfeld/TEST_FILES_RESET
-rw-r--r--         979 2019-12-23 21:11 tests/QS/regtest-hirshfeld/htest_7.inp
-rw-r--r--         963 2019-12-23 21:11 tests/QS/regtest-hirshfeld/htest_2.inp
-rw-r--r--         999 2019-12-23 21:11 tests/QS/regtest-hirshfeld/hlsd_8.inp
-rw-r--r--         984 2019-12-23 21:11 tests/QS/regtest-hirshfeld/hlsd_4.inp
-rw-r--r--        1000 2019-12-23 21:11 tests/QS/regtest-hirshfeld/hlsd_7.inp
-rw-r--r--         978 2019-12-23 21:11 tests/QS/regtest-hirshfeld/htest_9.inp
-rw-r--r--         961 2019-12-23 21:11 tests/QS/regtest-hirshfeld/htest_4.inp
-rw-r--r--         984 2019-12-23 21:11 tests/QS/regtest-hirshfeld/hlsd_3.inp
-rw-r--r--        1000 2019-12-23 21:11 tests/QS/regtest-hirshfeld/hlsd_6.inp
-rw-r--r--         963 2019-12-23 21:11 tests/QS/regtest-hirshfeld/htest_5.inp
-rw-r--r--         981 2019-12-23 21:11 tests/QS/regtest-hirshfeld/hlsd_2.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-gapw/
-rw-r--r--        1099 2019-12-23 21:11 tests/QS/regtest-gapw/HF_gapw_TPSS.inp
-rw-r--r--        1354 2019-12-23 21:11 tests/QS/regtest-gapw/H2O-gapw-all_loc_list.inp
-rw-r--r--        1010 2019-12-23 21:11 tests/QS/regtest-gapw/H-gapw-all.inp
-rw-r--r--        3051 2019-12-23 21:11 tests/QS/regtest-gapw/TEST_FILES
-rw-r--r--        1137 2019-12-23 21:11 tests/QS/regtest-gapw/OF_gapw_all_lsd_LB.inp
-rw-r--r--        1171 2019-12-23 21:11 tests/QS/regtest-gapw/H2O-gapw-all_noortho.inp
-rw-r--r--        1136 2019-12-23 21:11 tests/QS/regtest-gapw/He2-all.inp
-rw-r--r--        1226 2019-12-23 21:11 tests/QS/regtest-gapw/H2O-gapw-gth-pvh.inp
-rw-r--r--        1358 2019-12-23 21:11 tests/QS/regtest-gapw/H2O-gapw-all_localize_crazy.inp
-rw-r--r--        1166 2019-12-23 21:11 tests/QS/regtest-gapw/h2o_dist.inp
-rw-r--r--        1333 2019-12-23 21:11 tests/QS/regtest-gapw/H2O-gapw-all_localize.inp
-rw-r--r--        1290 2019-12-23 21:11 tests/QS/regtest-gapw/He2-all-md.inp
-rw-r--r--         909 2019-12-23 21:11 tests/QS/regtest-gapw/xrd.inp
-rw-r--r--        1008 2019-12-23 21:11 tests/QS/regtest-gapw/H2S-gapw-ot.inp
-rw-r--r--        6875 2019-12-23 21:11 tests/QS/regtest-gapw/TEST_FILES_RESET
-rw-r--r--        1162 2019-12-23 21:11 tests/QS/regtest-gapw/HF_gapw_all_LB.inp
-rw-r--r--        1439 2019-12-23 21:11 tests/QS/regtest-gapw/H2O-gapw-all_localize_crazy_noortho.inp
-rw-r--r--        1133 2019-12-23 21:11 tests/QS/regtest-gapw/H2O-gapw-all.inp
-rw-r--r--        1016 2019-12-23 21:11 tests/QS/regtest-gapw/H2S-gapw-gop.inp
-rw-r--r--        1148 2019-12-23 21:11 tests/QS/regtest-gapw/H2O-gapw-gth.inp
-rw-r--r--        1438 2019-12-23 21:11 tests/QS/regtest-gapw/H2O-gapw-all_localize_noortho.inp
-rw-r--r--         799 2019-12-23 21:11 tests/QS/regtest-gapw/Be_GAPW.inp
-rw-r--r--        1112 2019-12-23 21:11 tests/QS/regtest-gapw/H2S-gapw-gop-ot.inp
-rw-r--r--         711 2019-12-23 21:11 tests/QS/regtest-gapw/Na_atom.inp
-rw-r--r--        1195 2019-12-23 21:11 tests/QS/regtest-gapw/H2O-gapwxc-gth.inp
-rw-r--r--         912 2019-12-23 21:11 tests/QS/regtest-gapw/H2S-gapw.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-hfx-periodic/
-rw-r--r--        1267 2019-12-23 21:11 tests/QS/regtest-hfx-periodic/CH3-trunc-auto-md.inp
-rw-r--r--        1146 2019-12-23 21:11 tests/QS/regtest-hfx-periodic/H2O-trunc-auto.inp
-rw-r--r--        1273 2019-12-23 21:11 tests/QS/regtest-hfx-periodic/TEST_FILES
-rw-r--r--        2324 2019-12-23 21:11 tests/QS/regtest-hfx-periodic/h2o-respa_restart.inp
-rw-r--r--        1083 2019-12-23 21:11 tests/QS/regtest-hfx-periodic/H2O-id-auto.inp
-rw-r--r--        1132 2019-12-23 21:11 tests/QS/regtest-hfx-periodic/CH3-coul-0.inp
-rw-r--r--        1255 2019-12-23 21:11 tests/QS/regtest-hfx-periodic/CH3-trunc-1.inp
-rw-r--r--        1195 2019-12-23 21:11 tests/QS/regtest-hfx-periodic/CH3-trunc-auto.inp
-rw-r--r--        1765 2019-12-23 21:11 tests/QS/regtest-hfx-periodic/TEST_FILES_RESET
-rw-r--r--        2241 2019-12-23 21:11 tests/QS/regtest-hfx-periodic/h2o-respa.inp
-rw-r--r--        1203 2019-12-23 21:11 tests/QS/regtest-hfx-periodic/H2O-trunc-2.inp
-rw-r--r--        1216 2019-12-23 21:11 tests/QS/regtest-hfx-periodic/H2O-trunc-auto-md.inp
-rw-r--r--        1081 2019-12-23 21:11 tests/QS/regtest-hfx-periodic/H2O-coul-0.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-lvlshift/
-rw-r--r--        1241 2019-12-23 21:11 tests/QS/regtest-lvlshift/c2h2-gpw-reduce.inp
-rw-r--r--        1329 2019-12-23 21:11 tests/QS/regtest-lvlshift/TEST_FILES
-rw-r--r--        1235 2019-12-23 21:11 tests/QS/regtest-lvlshift/c2h2-gpw-off.inp
-rw-r--r--           0 2019-12-23 21:11 tests/QS/regtest-lvlshift/TEST_FILES_RESET
-rw-r--r--        1243 2019-12-23 21:11 tests/QS/regtest-lvlshift/c2h2-gpw-inverse.inp
-rw-r--r--        1243 2019-12-23 21:11 tests/QS/regtest-lvlshift/c2h2-gpw-restore.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-sccs-2/
-rw-r--r--         236 2019-12-23 21:11 tests/QS/regtest-sccs-2/TEST_FILES
-rw-r--r--           0 2019-12-23 21:11 tests/QS/regtest-sccs-2/TEST_FILES_RESET
-rw-r--r--        2741 2019-12-23 21:11 tests/QS/regtest-sccs-2/H2O_sccs_otdiis_cd5.inp
-rw-r--r--         284 2019-12-23 21:11 tests/QS/TEST_FILES
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-cdft-diag/
-rw-r--r--        3264 2019-12-23 21:11 tests/QS/regtest-cdft-diag/He2-mixed-cdft-alphabeta-diag-1.inp
-rw-r--r--        1350 2019-12-23 21:11 tests/QS/regtest-cdft-diag/He2-cdft-diag-2.inp
-rw-r--r--         296 2019-12-23 21:11 tests/QS/regtest-cdft-diag/subsys.inc
-rw-r--r--        2747 2019-12-23 21:11 tests/QS/regtest-cdft-diag/He2-mixed-cdft-diag-7.inp
-rw-r--r--        1374 2019-12-23 21:11 tests/QS/regtest-cdft-diag/He2-energy-diag.inp
-rw-r--r--        2229 2019-12-23 21:11 tests/QS/regtest-cdft-diag/dft-common-params-alphabeta.inc
-rw-r--r--        2777 2019-12-23 21:11 tests/QS/regtest-cdft-diag/He2-mixed-cdft-diag-1.inp
-rw-r--r--        2135 2019-12-23 21:11 tests/QS/regtest-cdft-diag/TEST_FILES
-rw-r--r--        2746 2019-12-23 21:11 tests/QS/regtest-cdft-diag/He2-mixed-cdft-diag-2.inp
-rw-r--r--        1878 2019-12-23 21:11 tests/QS/regtest-cdft-diag/He2-cdft-alphabeta-diag-md-4.inp
-rw-r--r--        2746 2019-12-23 21:11 tests/QS/regtest-cdft-diag/He2-mixed-cdft-diag-3.inp
-rw-r--r--        2221 2019-12-23 21:11 tests/QS/regtest-cdft-diag/dft-common-params.inc
-rw-r--r--        1350 2019-12-23 21:11 tests/QS/regtest-cdft-diag/He2-cdft-diag-1.inp
-rw-r--r--        1733 2019-12-23 21:11 tests/QS/regtest-cdft-diag/He2-cdft-alphabeta-diag-1.inp
-rw-r--r--        1733 2019-12-23 21:11 tests/QS/regtest-cdft-diag/He2-cdft-alphabeta-diag-2.inp
-rw-r--r--        2525 2019-12-23 21:11 tests/QS/regtest-cdft-diag/becke_qs.inc
-rw-r--r--          32 2019-12-23 21:11 tests/QS/regtest-cdft-diag/TEST_FILES_RESET
-rw-r--r--          79 2019-12-23 21:11 tests/QS/regtest-cdft-diag/He2.xyz
-rw-r--r--        1884 2019-12-23 21:11 tests/QS/regtest-cdft-diag/He2-cdft-alphabeta-diag-md-1.inp
-rw-r--r--        2507 2019-12-23 21:11 tests/QS/regtest-cdft-diag/becke_qs_twocons_twojacobi.inc
-rw-r--r--        1876 2019-12-23 21:11 tests/QS/regtest-cdft-diag/He2-cdft-alphabeta-diag-md-3.inp
-rw-r--r--        2747 2019-12-23 21:11 tests/QS/regtest-cdft-diag/He2-mixed-cdft-diag-6.inp
-rw-r--r--        2500 2019-12-23 21:11 tests/QS/regtest-cdft-diag/becke_qs_twocons.inc
-rw-r--r--        2239 2019-12-23 21:11 tests/QS/regtest-cdft-diag/dft-common-params-alphabeta-twojacobi.inc
-rw-r--r--        2749 2019-12-23 21:11 tests/QS/regtest-cdft-diag/He2-mixed-cdft-diag-5.inp
-rw-r--r--        1880 2019-12-23 21:11 tests/QS/regtest-cdft-diag/He2-cdft-alphabeta-diag-md-2.inp
-rw-r--r--        1744 2019-12-23 21:11 tests/QS/regtest-cdft-diag/He2-cdft-alphabeta-diag-3.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-xastdp/
-rw-r--r--        1041 2019-12-23 21:11 tests/QS/regtest-xastdp/Ne-LDA-e_range.inp
-rw-r--r--        2027 2019-12-23 21:11 tests/QS/regtest-xastdp/Ne-pbc-shortrange.inp
-rw-r--r--        1536 2019-12-23 21:11 tests/QS/regtest-xastdp/CH3-PBE-uks.inp
-rw-r--r--        1812 2019-12-23 21:11 tests/QS/regtest-xastdp/TEST_FILES
-rw-r--r--        1830 2019-12-23 21:11 tests/QS/regtest-xastdp/Ne-pbc-truncated-metric.inp
-rw-r--r--        2215 2019-12-23 21:11 tests/QS/regtest-xastdp/SiH4-PBE0-admm-pseudo.inp
-rw-r--r--        1091 2019-12-23 21:11 tests/QS/regtest-xastdp/Ar-HF-2p-SOC-rcs.inp
-rw-r--r--        1498 2019-12-23 21:11 tests/QS/regtest-xastdp/C2H2-PBE-ri_region.inp
-rw-r--r--        2126 2019-12-23 21:11 tests/QS/regtest-xastdp/Ne-pbc-shortrange-metric.inp
-rw-r--r--        1101 2019-12-23 21:11 tests/QS/regtest-xastdp/Ar-HF-2p-SOC-os.inp
-rw-r--r--        1044 2019-12-23 21:11 tests/QS/regtest-xastdp/Ne-LDA-extRI_XAS.inp
-rw-r--r--        1724 2019-12-23 21:11 tests/QS/regtest-xastdp/Ne-pbc-truncated.inp
-rw-r--r--        1231 2019-12-23 21:11 tests/QS/regtest-xastdp/H2O-B3LYP-full-restart.inp
-rw-r--r--        1635 2019-12-23 21:11 tests/QS/regtest-xastdp/H2O-B3LYP-full.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-dft-filtermat/
-rw-r--r--        2144 2019-12-23 21:11 tests/QS/regtest-dft-filtermat/Si_bulk8-5.inp
-rw-r--r--         500 2019-12-23 21:11 tests/QS/regtest-dft-filtermat/TEST_FILES
-rw-r--r--        2147 2019-12-23 21:11 tests/QS/regtest-dft-filtermat/Si_bulk8-2.inp
-rw-r--r--        2147 2019-12-23 21:11 tests/QS/regtest-dft-filtermat/Si_bulk8-3.inp
-rw-r--r--           0 2019-12-23 21:11 tests/QS/regtest-dft-filtermat/TEST_FILES_RESET
-rw-r--r--        2148 2019-12-23 21:11 tests/QS/regtest-dft-filtermat/Si_bulk8-4.inp
-rw-r--r--        2148 2019-12-23 21:11 tests/QS/regtest-dft-filtermat/Si_bulk8.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-ps-implicit-2-1/
-rw-r--r--        2710 2019-12-23 21:11 tests/QS/regtest-ps-implicit-2-1/H2O_periodic.inp
-rw-r--r--        3343 2019-12-23 21:11 tests/QS/regtest-ps-implicit-2-1/H2O_dbl_cstr_otcg.inp
-rw-r--r--        2545 2019-12-23 21:11 tests/QS/regtest-ps-implicit-2-1/H2plus2_implicit_md.inp
-rw-r--r--         449 2019-12-23 21:11 tests/QS/regtest-ps-implicit-2-1/TEST_FILES
-rw-r--r--        3242 2019-12-23 21:11 tests/QS/regtest-ps-implicit-2-1/Hplus_dbl_cstr_md.inp
-rw-r--r--         315 2019-12-23 21:11 tests/QS/regtest-ps-implicit-2-1/TEST_FILES_RESET
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-lrigpw/
-rw-r--r--        1177 2019-12-23 21:11 tests/QS/regtest-lrigpw/O2_debug_ints.inp
-rw-r--r--        1301 2019-12-23 21:11 tests/QS/regtest-lrigpw/H2He_tz2p_lri.inp
-rw-r--r--        1359 2019-12-23 21:11 tests/QS/regtest-lrigpw/H2O_lri_molopt.inp
-rw-r--r--        1425 2019-12-23 21:11 tests/QS/regtest-lrigpw/TEST_FILES
-rw-r--r--         350 2019-12-23 21:11 tests/QS/regtest-lrigpw/TEST_FILES_RESET
-rw-r--r--        1261 2019-12-23 21:11 tests/QS/regtest-lrigpw/H2O_lri_inv_autoselect.inp
-rw-r--r--        1347 2019-12-23 21:11 tests/QS/regtest-lrigpw/O2_opt_lribas_contract.inp
-rw-r--r--        1426 2019-12-23 21:11 tests/QS/regtest-lrigpw/H2O_lri_ppl.inp
-rw-r--r--       13068 2019-12-23 21:11 tests/QS/regtest-lrigpw/BASIS_LRI
-rw-r--r--        1031 2019-12-23 21:11 tests/QS/regtest-lrigpw/H2_tz2p_lri_diag.inp
-rw-r--r--        1363 2019-12-23 21:11 tests/QS/regtest-lrigpw/H2O_lri_shg.inp
-rw-r--r--        1148 2019-12-23 21:11 tests/QS/regtest-lrigpw/O2_opt_lribas.inp
-rw-r--r--        1094 2019-12-23 21:11 tests/QS/regtest-lrigpw/H2_tz2p_lri_ot.inp
-rw-r--r--        1385 2019-12-23 21:11 tests/QS/regtest-lrigpw/H2O_lri_stress.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-cdft-3/
-rw-r--r--        2531 2019-12-23 21:11 tests/QS/regtest-cdft-3/HeH-mixed-cdft-6.inp
-rw-r--r--         373 2019-12-23 21:11 tests/QS/regtest-cdft-3/subsys.inc
-rw-r--r--        2342 2019-12-23 21:11 tests/QS/regtest-cdft-3/HeH-mixed-cdft-3.inp
-rw-r--r--        1043 2019-12-23 21:11 tests/QS/regtest-cdft-3/HeH-cdft-state-2.inp
-rw-r--r--        2578 2019-12-23 21:11 tests/QS/regtest-cdft-3/HeH-mixed-cdft-14.inp
-rw-r--r--        2342 2019-12-23 21:11 tests/QS/regtest-cdft-3/HeH-mixed-cdft-2.inp
-rw-r--r--        2344 2019-12-23 21:11 tests/QS/regtest-cdft-3/TEST_FILES
-rw-r--r--          79 2019-12-23 21:11 tests/QS/regtest-cdft-3/HeH.xyz
-rw-r--r--        1639 2019-12-23 21:11 tests/QS/regtest-cdft-3/dft-common-params.inc
-rw-r--r--        2343 2019-12-23 21:11 tests/QS/regtest-cdft-3/HeH-mixed-cdft-1.inp
-rw-r--r--        2336 2019-12-23 21:11 tests/QS/regtest-cdft-3/becke_qs.inc
-rw-r--r--        1045 2019-12-23 21:11 tests/QS/regtest-cdft-3/HeH-cdft-state-1.inp
-rw-r--r--          32 2019-12-23 21:11 tests/QS/regtest-cdft-3/TEST_FILES_RESET
-rw-r--r--        2333 2019-12-23 21:11 tests/QS/regtest-cdft-3/HeH-mixed-cdft-9.inp
-rw-r--r--         978 2019-12-23 21:11 tests/QS/regtest-cdft-3/HeH-noconstraint.inp
-rw-r--r--        2361 2019-12-23 21:11 tests/QS/regtest-cdft-3/HeH-mixed-cdft-11.inp
-rw-r--r--        2357 2019-12-23 21:11 tests/QS/regtest-cdft-3/HeH-mixed-cdft-12.inp
-rw-r--r--        2530 2019-12-23 21:11 tests/QS/regtest-cdft-3/HeH-mixed-cdft-7.inp
-rw-r--r--        2506 2019-12-23 21:11 tests/QS/regtest-cdft-3/HeH-mixed-cdft-10.inp
-rw-r--r--        2315 2019-12-23 21:11 tests/QS/regtest-cdft-3/HeH-mixed-cdft-8.inp
-rw-r--r--        2331 2019-12-23 21:11 tests/QS/regtest-cdft-3/HeH-mixed-cdft-13.inp
-rw-r--r--        2386 2019-12-23 21:11 tests/QS/regtest-cdft-3/HeH-mixed-cdft-5.inp
-rw-r--r--        2387 2019-12-23 21:11 tests/QS/regtest-cdft-3/HeH-mixed-cdft-4.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-admm-3/
-rw-r--r--        1651 2019-12-23 21:11 tests/QS/regtest-admm-3/CH4-BP-NONE_OT_OFF.inp
-rw-r--r--         698 2019-12-23 21:11 tests/QS/regtest-admm-3/TEST_FILES
-rw-r--r--        1647 2019-12-23 21:11 tests/QS/regtest-admm-3/CH4-BP-CAUCHY.inp
-rw-r--r--        1655 2019-12-23 21:11 tests/QS/regtest-admm-3/CH4-BP-CAUCHY_OT_OFF.inp
-rw-r--r--        1575 2019-12-23 21:11 tests/QS/regtest-admm-3/H2+-BLOCKED-PURIFY-OFF.inp
-rw-r--r--           0 2019-12-23 21:11 tests/QS/regtest-admm-3/TEST_FILES_RESET
-rw-r--r--        1673 2019-12-23 21:11 tests/QS/regtest-admm-3/CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp
-rw-r--r--        1590 2019-12-23 21:11 tests/QS/regtest-admm-3/H2+-BLOCKED-PURIFY-FULL.inp
-rw-r--r--        1665 2019-12-23 21:11 tests/QS/regtest-admm-3/CH4-BP-CAUCHY_SUBSPACE.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-pao-4/
-rw-r--r--        1420 2019-12-23 21:11 tests/QS/regtest-pao-4/H2_dist_0.9_LAZY.inp
-rw-r--r--         985 2019-12-23 21:11 tests/QS/regtest-pao-4/TEST_FILES
-rw-r--r--        1356 2019-12-23 21:11 tests/QS/regtest-pao-4/H2_LAZY_checkforces.inp
-rw-r--r--        1352 2019-12-23 21:11 tests/QS/regtest-pao-4/H2_dist_0.9_NN.inp
-rw-r--r--        1347 2019-12-23 21:11 tests/QS/regtest-pao-4/H2_NN_r12_checkforces.inp
-rw-r--r--           0 2019-12-23 21:11 tests/QS/regtest-pao-4/TEST_FILES_RESET
-rw-r--r--        1619 2019-12-23 21:11 tests/QS/regtest-pao-4/H2_GP_overlap_checkforces.inp
-rw-r--r--        1450 2019-12-23 21:11 tests/QS/regtest-pao-4/H2_dist_0.7_pao.inp
-rw-r--r--        1441 2019-12-23 21:11 tests/QS/regtest-pao-4/H2_GP_r12_checkforces.inp
-rw-r--r--        1617 2019-12-23 21:11 tests/QS/regtest-pao-4/H2_GP_pot_checkforces.inp
-rw-r--r--        1483 2019-12-23 21:11 tests/QS/regtest-pao-4/H2_dist_0.9_GP.inp
-rw-r--r--        1450 2019-12-23 21:11 tests/QS/regtest-pao-4/H2_dist_0.9_pao.inp
-rw-r--r--        1450 2019-12-23 21:11 tests/QS/regtest-pao-4/H2_dist_1.2_pao.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-gpw-6-4/
-rw-r--r--        1591 2019-12-23 21:11 tests/QS/regtest-gpw-6-4/c8_broy_gop.inp
-rw-r--r--         908 2019-12-23 21:11 tests/QS/regtest-gpw-6-4/TEST_FILES
-rw-r--r--        1502 2019-12-23 21:11 tests/QS/regtest-gpw-6-4/c8_kerker_gapw.inp
-rw-r--r--        1597 2019-12-23 21:11 tests/QS/regtest-gpw-6-4/c8_broy_gapw_gop.inp
-rw-r--r--        1516 2019-12-23 21:11 tests/QS/regtest-gpw-6-4/c8_broy.inp
-rw-r--r--         300 2019-12-23 21:11 tests/QS/regtest-gpw-6-4/TEST_FILES_RESET
-rw-r--r--        1281 2019-12-23 21:11 tests/QS/regtest-gpw-6-4/Ne_nlcc_md.inp
-rw-r--r--        1522 2019-12-23 21:11 tests/QS/regtest-gpw-6-4/c8_broy_gapw.inp
-rw-r--r--        1546 2019-12-23 21:11 tests/QS/regtest-gpw-6-4/c8_broy_elpa.inp
-rw-r--r--         930 2019-12-23 21:11 tests/QS/regtest-gpw-6-4/Ne_GAPW_nlcc_md.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-lsroks/
-rw-r--r--        1047 2019-12-23 21:11 tests/QS/regtest-lsroks/O2.inp
-rw-r--r--         104 2019-12-23 21:11 tests/QS/regtest-lsroks/TEST_FILES
-rw-r--r--         994 2019-12-23 21:11 tests/QS/regtest-lsroks/TEST_FILES_RESET
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-ri-rpa/
-rw-r--r--        1731 2019-12-23 21:11 tests/QS/regtest-ri-rpa/RI_RPA_H2O_minimax.inp
-rw-r--r--        1780 2019-12-23 21:11 tests/QS/regtest-ri-rpa/RI_RPA_H2O_overlap_metric_svd.inp
-rw-r--r--        1747 2019-12-23 21:11 tests/QS/regtest-ri-rpa/RI_RPA_H2O_svd.inp
-rw-r--r--        1094 2019-12-23 21:11 tests/QS/regtest-ri-rpa/TEST_FILES
-rw-r--r--        1758 2019-12-23 21:11 tests/QS/regtest-ri-rpa/RI_RPA_CH3.inp
-rw-r--r--        1769 2019-12-23 21:11 tests/QS/regtest-ri-rpa/RI_RPA_H2O_Obara_Saika.inp
-rw-r--r--        1375 2019-12-23 21:11 tests/QS/regtest-ri-rpa/RI_RPA_minimax_H_atom.inp
-rw-r--r--        1705 2019-12-23 21:11 tests/QS/regtest-ri-rpa/RI_RPA_H2O.inp
-rw-r--r--         137 2019-12-23 21:11 tests/QS/regtest-ri-rpa/H2O_gas.xyz
-rw-r--r--        1702 2019-12-23 21:11 tests/QS/regtest-ri-rpa/RI_RPA_H2O_SYRK.inp
-rw-r--r--           0 2019-12-23 21:11 tests/QS/regtest-ri-rpa/TEST_FILES_RESET
-rw-r--r--        2340 2019-12-23 21:11 tests/QS/regtest-ri-rpa/RI_RPA_H2O_PBE0_ADMM1.inp
-rw-r--r--        1945 2019-12-23 21:11 tests/QS/regtest-ri-rpa/RI_RPA_H2O_PBE0.inp
-rw-r--r--        1724 2019-12-23 21:11 tests/QS/regtest-ri-rpa/RI_RPA_H2O_overlap_metric.inp
-rw-r--r--         143 2019-12-23 21:11 tests/QS/regtest-ri-rpa/CH3.xyz
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-pao-1/
-rw-r--r--        1226 2019-12-23 21:11 tests/QS/regtest-pao-1/TEST_FILES
-rw-r--r--        1105 2019-12-23 21:11 tests/QS/regtest-pao-1/H2_pao_exp.inp
-rw-r--r--        1188 2019-12-23 21:11 tests/QS/regtest-pao-1/H2_pao_fock_checkgrad.inp
-rw-r--r--        1142 2019-12-23 21:11 tests/QS/regtest-pao-1/H2_pao_exp_checkgrad.inp
-rw-r--r--        1801 2019-12-23 21:11 tests/QS/regtest-pao-1/H2O_hybrid_ML.inp
-rw-r--r--        1147 2019-12-23 21:11 tests/QS/regtest-pao-1/H2_pao_rotinv_checkforces.inp
-rw-r--r--           0 2019-12-23 21:11 tests/QS/regtest-pao-1/TEST_FILES_RESET
-rw-r--r--        1397 2019-12-23 21:11 tests/QS/regtest-pao-1/H2_pao_rotinv.inp
-rw-r--r--        1504 2019-12-23 21:11 tests/QS/regtest-pao-1/H2_pao_rotinv_checkgrad.inp
-rw-r--r--        1201 2019-12-23 21:11 tests/QS/regtest-pao-1/H2_pao_fock.inp
-rw-r--r--         849 2019-12-23 21:11 tests/QS/regtest-pao-1/H2_ref.inp
-rw-r--r--        1212 2019-12-23 21:11 tests/QS/regtest-pao-1/H2_pao_gth.inp
-rw-r--r--        1230 2019-12-23 21:11 tests/QS/regtest-pao-1/H2_pao_gth_checkgrad.inp
-rw-r--r--        1374 2019-12-23 21:11 tests/QS/regtest-pao-1/H2_pao_MD.inp
-rw-r--r--        1057 2019-12-23 21:11 tests/QS/regtest-pao-1/H2_pao_fock_checkforces.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-cdft-5/
-rw-r--r--        1153 2019-12-23 21:11 tests/QS/regtest-cdft-5/He2H-cdft-state-2a.inp
-rw-r--r--        4097 2019-12-23 21:11 tests/QS/regtest-cdft-5/He2H-mixed-cdft-4.inp
-rw-r--r--         373 2019-12-23 21:11 tests/QS/regtest-cdft-5/subsys.inc
-rw-r--r--        2635 2019-12-23 21:11 tests/QS/regtest-cdft-5/He2H-mixed-cdft-2.inp
-rw-r--r--         117 2019-12-23 21:11 tests/QS/regtest-cdft-5/He2H.xyz
-rw-r--r--        1153 2019-12-23 21:11 tests/QS/regtest-cdft-5/He2H-cdft-state-1a.inp
-rw-r--r--        1138 2019-12-23 21:11 tests/QS/regtest-cdft-5/TEST_FILES
-rw-r--r--         953 2019-12-23 21:11 tests/QS/regtest-cdft-5/He2H-noconstraint.inp
-rw-r--r--        2606 2019-12-23 21:11 tests/QS/regtest-cdft-5/He2H-mixed-cdft-1.inp
-rw-r--r--        1639 2019-12-23 21:11 tests/QS/regtest-cdft-5/dft-common-params.inc
-rw-r--r--        2330 2019-12-23 21:11 tests/QS/regtest-cdft-5/becke_qs.inc
-rw-r--r--          32 2019-12-23 21:11 tests/QS/regtest-cdft-5/TEST_FILES_RESET
-rw-r--r--        1155 2019-12-23 21:11 tests/QS/regtest-cdft-5/He2H-cdft-state-2b.inp
-rw-r--r--        2381 2019-12-23 21:11 tests/QS/regtest-cdft-5/He2H-mixed-cdft-3.inp
-rw-r--r--        1155 2019-12-23 21:11 tests/QS/regtest-cdft-5/He2H-cdft-state-1b.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-all-electron/
-rw-r--r--        1420 2019-12-23 21:11 tests/QS/regtest-all-electron/H2O-rhotot-cube.inp
-rw-r--r--         302 2019-12-23 21:11 tests/QS/regtest-all-electron/TEST_FILES
-rw-r--r--         145 2019-12-23 21:11 tests/QS/regtest-all-electron/TEST_FILES_RESET
-rw-r--r--        1558 2019-12-23 21:11 tests/QS/regtest-all-electron/NO2-rhotot-cube.inp
-rw-r--r--        1119 2019-12-23 21:11 tests/QS/regtest-all-electron/H2O-xrd.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-gpw-2-3/
-rw-r--r--        1953 2019-12-23 21:11 tests/QS/regtest-gpw-2-3/hcn_ts_r.inp
-rw-r--r--        2531 2019-12-23 21:11 tests/QS/regtest-gpw-2-3/hcn_meta_coord.inp
-rw-r--r--        2003 2019-12-23 21:11 tests/QS/regtest-gpw-2-3/hcn_ts_kdimer.inp
-rw-r--r--        1870 2019-12-23 21:11 tests/QS/regtest-gpw-2-3/TEST_FILES
-rw-r--r--        2928 2019-12-23 21:11 tests/QS/regtest-gpw-2-3/hcn_meta_chaincoord.inp
-rw-r--r--        2168 2019-12-23 21:11 tests/QS/regtest-gpw-2-3/hcn_ts_fix_y.inp
-rw-r--r--        2884 2019-12-23 21:11 tests/QS/regtest-gpw-2-3/Au13ico_mtd.inp
-rw-r--r--        2168 2019-12-23 21:11 tests/QS/regtest-gpw-2-3/hcn_ts_fix_e.inp
-rw-r--r--        2734 2019-12-23 21:11 tests/QS/regtest-gpw-2-3/H2O_meta_pop.inp
-rw-r--r--        1126 2019-12-23 21:11 tests/QS/regtest-gpw-2-3/H2O-tpss_lsd.inp
-rw-r--r--        1929 2019-12-23 21:11 tests/QS/regtest-gpw-2-3/TEST_FILES_RESET
-rw-r--r--        2168 2019-12-23 21:11 tests/QS/regtest-gpw-2-3/hcn_ts_fix_z.inp
-rw-r--r--        3069 2019-12-23 21:11 tests/QS/regtest-gpw-2-3/Au12_rmsd_AB_mtd.inp
-rw-r--r--        2847 2019-12-23 21:11 tests/QS/regtest-gpw-2-3/hcn_meta_chaincoord_kind.inp
-rw-r--r--        2756 2019-12-23 21:11 tests/QS/regtest-gpw-2-3/Au12_rmsd_A_mtd.inp
-rw-r--r--        2983 2019-12-23 21:11 tests/QS/regtest-gpw-2-3/H2O_meta_langevin.inp
-rw-r--r--        2168 2019-12-23 21:11 tests/QS/regtest-gpw-2-3/hcn_ts_fix_x.inp
-rw-r--r--        1710 2019-12-23 21:11 tests/QS/regtest-gpw-2-3/hcn_md.inp
-rw-r--r--        1962 2019-12-23 21:11 tests/QS/regtest-gpw-2-3/hcn_ts.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/untested_inputs/
-rw-r--r--        6164 2019-12-23 21:11 tests/QS/untested_inputs/phaseA.inp
-rw-r--r--         690 2019-12-23 21:11 tests/QS/untested_inputs/O2.inp
-rw-r--r--        6740 2019-12-23 21:11 tests/QS/untested_inputs/H2O-32-OT-1.inp
-rw-r--r--         912 2019-12-23 21:11 tests/QS/untested_inputs/H2-md-conserve.inp
-rw-r--r--        1320 2019-12-23 21:11 tests/QS/untested_inputs/CN.inp
-rw-r--r--         779 2019-12-23 21:11 tests/QS/untested_inputs/molecular_states.inp
-rw-r--r--         747 2019-12-23 21:11 tests/QS/untested_inputs/Ar.inp
-rw-r--r--         814 2019-12-23 21:11 tests/QS/untested_inputs/H2O_DB.inp
-rw-r--r--        6751 2019-12-23 21:11 tests/QS/untested_inputs/32H2O-md.inp
-rw-r--r--        1456 2019-12-23 21:11 tests/QS/untested_inputs/pyridine.inp
-rw-r--r--        1616 2019-12-23 21:11 tests/QS/untested_inputs/OT_BASIS
-rw-r--r--        1325 2019-12-23 21:11 tests/QS/untested_inputs/H2O-md.inp
-rw-r--r--        1138 2019-12-23 21:11 tests/QS/untested_inputs/H2O_tddfpt.inp
-rw-r--r--         985 2019-12-23 21:11 tests/QS/untested_inputs/H2O-force.inp
-rw-r--r--        1428 2019-12-23 21:11 tests/QS/untested_inputs/3H2O_bsse.inp
-rw-r--r--        1237 2019-12-23 21:11 tests/QS/untested_inputs/H2O_MC_2.inp
-rw-r--r--         876 2019-12-23 21:11 tests/QS/untested_inputs/H2O.inp
-rw-r--r--         783 2019-12-23 21:11 tests/QS/untested_inputs/Ar_pao.inp
-rw-r--r--         868 2019-12-23 21:11 tests/QS/untested_inputs/H+-bloechl.inp
-rw-r--r--        1278 2019-12-23 21:11 tests/QS/untested_inputs/2H2O_bsse.inp
-rw-r--r--         853 2019-12-23 21:11 tests/QS/untested_inputs/NO2_lsd.inp
-rw-r--r--        1203 2019-12-23 21:11 tests/QS/untested_inputs/H2O-meta.inp
-rw-r--r--        1060 2019-12-23 21:11 tests/QS/untested_inputs/H2O_MC.inp
-rw-r--r--        1758 2019-12-23 21:11 tests/QS/untested_inputs/dim_6-31Gs_xas.inp
-rw-r--r--         788 2019-12-23 21:11 tests/QS/untested_inputs/H2O-geoopt.inp
-rw-r--r--        5745 2019-12-23 21:11 tests/QS/untested_inputs/H2O-32.inp
-rw-r--r--        6836 2019-12-23 21:11 tests/QS/untested_inputs/H2O-32-OT-2.inp
-rw-r--r--        7847 2019-12-23 21:11 tests/QS/untested_inputs/H2O-3x3.inp
-rw-r--r--         926 2019-12-23 21:11 tests/QS/untested_inputs/H2-md.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-almo-strong/
-rw-r--r--        3228 2019-12-23 21:11 tests/QS/regtest-almo-strong/FH-chain.strong.inp
-rw-r--r--         401 2019-12-23 21:11 tests/QS/regtest-almo-strong/TEST_FILES
-rw-r--r--        2463 2019-12-23 21:11 tests/QS/regtest-almo-strong/bn.inp
-rw-r--r--           2 2019-12-23 21:11 tests/QS/regtest-almo-strong/TEST_FILES_RESET
-rw-r--r--        3093 2019-12-23 21:11 tests/QS/regtest-almo-strong/BNH2-sheet.inp
-rw-r--r--        2904 2019-12-23 21:11 tests/QS/regtest-almo-strong/atomic-water.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-rs-dhft/
-rw-r--r--        1979 2019-12-23 21:11 tests/QS/regtest-rs-dhft/H2O-srLDAlrMP2.inp
-rw-r--r--         187 2019-12-23 21:11 tests/QS/regtest-rs-dhft/TEST_FILES
-rw-r--r--         137 2019-12-23 21:11 tests/QS/regtest-rs-dhft/H2O_gas.xyz
-rw-r--r--           0 2019-12-23 21:11 tests/QS/regtest-rs-dhft/TEST_FILES_RESET
-rw-r--r--         143 2019-12-23 21:11 tests/QS/regtest-rs-dhft/CH3.xyz
-rw-r--r--        1978 2019-12-23 21:11 tests/QS/regtest-rs-dhft/CH3-rsLDAlrMP2.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-rpa-cubic-scaling/
-rw-r--r--        1957 2019-12-23 21:11 tests/QS/regtest-rpa-cubic-scaling/Cubic_RPA_H2O_standard_svd.inp
-rw-r--r--        2023 2019-12-23 21:11 tests/QS/regtest-rpa-cubic-scaling/RPA_kpoints_H2O_non_zero_group_sizes.inp
-rw-r--r--        1966 2019-12-23 21:11 tests/QS/regtest-rpa-cubic-scaling/Cubic_RPA_CH3.inp
-rw-r--r--        1094 2019-12-23 21:11 tests/QS/regtest-rpa-cubic-scaling/TEST_FILES
-rw-r--r--        2227 2019-12-23 21:11 tests/QS/regtest-rpa-cubic-scaling/Cubic_RPA_H2O_check_group_sizes.inp
-rw-r--r--        1862 2019-12-23 21:11 tests/QS/regtest-rpa-cubic-scaling/Cubic_RPA_H2O_trunc.inp
-rw-r--r--        1790 2019-12-23 21:11 tests/QS/regtest-rpa-cubic-scaling/RPA_kpoints_from_Gamma_H2O.inp
-rw-r--r--        1830 2019-12-23 21:11 tests/QS/regtest-rpa-cubic-scaling/Cubic_RPA_2x_H2_check_filtering.inp
-rw-r--r--         137 2019-12-23 21:11 tests/QS/regtest-rpa-cubic-scaling/H2O_gas.xyz
-rw-r--r--        1960 2019-12-23 21:11 tests/QS/regtest-rpa-cubic-scaling/RPA_kpoints_H2O.inp
-rw-r--r--         182 2019-12-23 21:11 tests/QS/regtest-rpa-cubic-scaling/2xH2_gas.xyz
-rw-r--r--         300 2019-12-23 21:11 tests/QS/regtest-rpa-cubic-scaling/TEST_FILES_RESET
-rw-r--r--        2332 2019-12-23 21:11 tests/QS/regtest-rpa-cubic-scaling/Cubic_RPA_check_PAOs.inp
-rw-r--r--         143 2019-12-23 21:11 tests/QS/regtest-rpa-cubic-scaling/CH3.xyz
-rw-r--r--        1948 2019-12-23 21:11 tests/QS/regtest-rpa-cubic-scaling/Cubic_RPA_H2O_check_filtering.inp
-rw-r--r--        1827 2019-12-23 21:11 tests/QS/regtest-rpa-cubic-scaling/Cubic_RPA_H2O_standard.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-gpw-1/
-rw-r--r--         712 2019-12-23 21:11 tests/QS/regtest-gpw-1/He_PBE.inp
-rw-r--r--        1452 2019-12-23 21:11 tests/QS/regtest-gpw-1/H2O-fixed.inp
-rw-r--r--         759 2019-12-23 21:11 tests/QS/regtest-gpw-1/Ar-4.inp
-rw-r--r--         883 2019-12-23 21:11 tests/QS/regtest-gpw-1/core_pp_2.inp
-rw-r--r--         962 2019-12-23 21:11 tests/QS/regtest-gpw-1/vdW_PP_GRIMME_p1.inp
-rw-r--r--         776 2019-12-23 21:11 tests/QS/regtest-gpw-1/Ar-8.inp
-rw-r--r--         869 2019-12-23 21:11 tests/QS/regtest-gpw-1/Ar-9.inp
-rw-r--r--         921 2019-12-23 21:11 tests/QS/regtest-gpw-1/Ar.inp
-rw-r--r--         737 2019-12-23 21:11 tests/QS/regtest-gpw-1/ghost_md.inp
-rw-r--r--        1190 2019-12-23 21:11 tests/QS/regtest-gpw-1/H2O-none.inp
-rw-r--r--         709 2019-12-23 21:11 tests/QS/regtest-gpw-1/h4.t4.inp
-rw-r--r--         786 2019-12-23 21:11 tests/QS/regtest-gpw-1/Ar-3.inp
-rw-r--r--         776 2019-12-23 21:11 tests/QS/regtest-gpw-1/Ar-7.inp
-rw-r--r--        1206 2019-12-23 21:11 tests/QS/regtest-gpw-1/Li2-0-SCF-PBE.inp
-rw-r--r--         962 2019-12-23 21:11 tests/QS/regtest-gpw-1/vdW_PP_GRIMME_p2.inp
-rw-r--r--         852 2019-12-23 21:11 tests/QS/regtest-gpw-1/Ar-5.inp
-rw-r--r--        1465 2019-12-23 21:11 tests/QS/regtest-gpw-1/pyridine.inp
-rw-r--r--         709 2019-12-23 21:11 tests/QS/regtest-gpw-1/h4.t3.inp
-rw-r--r--        5372 2019-12-23 21:11 tests/QS/regtest-gpw-1/TEST_FILES
-rw-r--r--        1297 2019-12-23 21:11 tests/QS/regtest-gpw-1/H2O_tddfpt.inp
-rw-r--r--         709 2019-12-23 21:11 tests/QS/regtest-gpw-1/h4.t2.inp
-rw-r--r--         897 2019-12-23 21:11 tests/QS/regtest-gpw-1/Ar-2.inp
-rw-r--r--         725 2019-12-23 21:11 tests/QS/regtest-gpw-1/Ar-12.inp
-rw-r--r--        1209 2019-12-23 21:11 tests/QS/regtest-gpw-1/H2O-noheader.inp
-rw-r--r--          49 2019-12-23 21:11 tests/QS/regtest-gpw-1/inc_inc.inc
-rw-r--r--        1052 2019-12-23 21:11 tests/QS/regtest-gpw-1/Ar-13.inp
-rw-r--r--        1461 2019-12-23 21:11 tests/QS/regtest-gpw-1/Li2-3-nSCF-EV93.inp
-rw-r--r--        1191 2019-12-23 21:11 tests/QS/regtest-gpw-1/h2o_dip_iso.inp
-rw-r--r--         916 2019-12-23 21:11 tests/QS/regtest-gpw-1/DUMMY_POTENTIAL
-rw-r--r--        1344 2019-12-23 21:11 tests/QS/regtest-gpw-1/H2O-tddfpt-saop.inp
-rw-r--r--         737 2019-12-23 21:11 tests/QS/regtest-gpw-1/H2.inp
-rw-r--r--        6830 2019-12-23 21:11 tests/QS/regtest-gpw-1/TEST_FILES_RESET
-rw-r--r--        1461 2019-12-23 21:11 tests/QS/regtest-gpw-1/Li2-4-nSCF-EV93.inp
-rw-r--r--         873 2019-12-23 21:11 tests/QS/regtest-gpw-1/Ar-11.inp
-rw-r--r--         862 2019-12-23 21:11 tests/QS/regtest-gpw-1/core_pp_1.inp
-rw-r--r--         776 2019-12-23 21:11 tests/QS/regtest-gpw-1/Ar-6.inp
-rw-r--r--         799 2019-12-23 21:11 tests/QS/regtest-gpw-1/NO2_lsd.inp
-rw-r--r--        1478 2019-12-23 21:11 tests/QS/regtest-gpw-1/vdW_PP_GRIMME.inp
-rw-r--r--         814 2019-12-23 21:11 tests/QS/regtest-gpw-1/Ne_debug.inp
-rw-r--r--         670 2019-12-23 21:11 tests/QS/regtest-gpw-1/Ar-fine-1.inp
-rw-r--r--         873 2019-12-23 21:11 tests/QS/regtest-gpw-1/Ar-10.inp
-rw-r--r--        1166 2019-12-23 21:11 tests/QS/regtest-gpw-1/H2-inpp.inp
-rw-r--r--         145 2019-12-23 21:11 tests/QS/regtest-gpw-1/scf_param.inc
-rw-r--r--        1185 2019-12-23 21:11 tests/QS/regtest-gpw-1/h2o_dip_berry.inp
-rw-r--r--        1912 2019-12-23 21:11 tests/QS/regtest-gpw-1/H2O-geoopt.inp
-rw-r--r--           3 2019-12-23 21:11 tests/QS/regtest-gpw-1/blank.inc
-rw-r--r--         633 2019-12-23 21:11 tests/QS/regtest-gpw-1/BASIS_SET_TEST
-rw-r--r--         739 2019-12-23 21:11 tests/QS/regtest-gpw-1/K2.inp
-rw-r--r--         712 2019-12-23 21:11 tests/QS/regtest-gpw-1/h4.t1.inp
-rw-r--r--        1461 2019-12-23 21:11 tests/QS/regtest-gpw-1/Li2-2-nSCF-EV93.inp
-rw-r--r--         887 2019-12-23 21:11 tests/QS/regtest-gpw-1/hf.inp
-rw-r--r--           0 2019-12-23 21:11 tests/QS/regtest-gpw-1/empty.inc
-rw-r--r--         712 2019-12-23 21:11 tests/QS/regtest-gpw-1/h4.t5.inp
-rw-r--r--         663 2019-12-23 21:11 tests/QS/regtest-gpw-1/h2.t2.inp
-rw-r--r--         663 2019-12-23 21:11 tests/QS/regtest-gpw-1/h2.t1.inp
-rw-r--r--        1429 2019-12-23 21:11 tests/QS/regtest-gpw-1/Li2-1-nSCF-EV.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-debug/
-rw-r--r--        1200 2019-12-23 21:11 tests/QS/regtest-debug/h2o_pdip.inp
-rw-r--r--        1107 2019-12-23 21:11 tests/QS/regtest-debug/TEST_FILES
-rw-r--r--        1447 2019-12-23 21:11 tests/QS/regtest-debug/h2o_polar.inp
-rw-r--r--        1634 2019-12-23 21:11 tests/QS/regtest-debug/h2o_lri.inp
-rw-r--r--           2 2019-12-23 21:11 tests/QS/regtest-debug/TEST_FILES_RESET
-rw-r--r--        1447 2019-12-23 21:11 tests/QS/regtest-debug/h2o_gapw.inp
-rw-r--r--        1487 2019-12-23 21:11 tests/QS/regtest-debug/h2o_pade_fd.inp
-rw-r--r--        1220 2019-12-23 21:11 tests/QS/regtest-debug/h2o_dipole.inp
-rw-r--r--        1427 2019-12-23 21:11 tests/QS/regtest-debug/h2o_periodic.inp
-rw-r--r--        1446 2019-12-23 21:11 tests/QS/regtest-debug/h2o_gga.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-gapw-2/
-rw-r--r--         927 2019-12-23 21:11 tests/QS/regtest-gapw-2/TEST_FILES
-rw-r--r--        1419 2019-12-23 21:11 tests/QS/regtest-gapw-2/Li-ROKS.inp
-rw-r--r--         863 2019-12-23 21:11 tests/QS/regtest-gapw-2/H2-pbe-restart-run.inp
-rw-r--r--        1972 2019-12-23 21:11 tests/QS/regtest-gapw-2/TEST_FILES_RESET
-rw-r--r--         849 2019-12-23 21:11 tests/QS/regtest-gapw-2/H2-pbe-restart-rerun.inp
-rw-r--r--        1315 2019-12-23 21:11 tests/QS/regtest-gapw-2/C-levelshift.inp
-rw-r--r--        1905 2019-12-23 21:11 tests/QS/regtest-gapw-2/NO2-ROKS.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-hfx-stress/
-rw-r--r--        1250 2019-12-23 21:11 tests/QS/regtest-hfx-stress/h2o.inp
-rw-r--r--         581 2019-12-23 21:11 tests/QS/regtest-hfx-stress/TEST_FILES
-rw-r--r--        1752 2019-12-23 21:11 tests/QS/regtest-hfx-stress/ch4-admm.inp
-rw-r--r--         356 2019-12-23 21:11 tests/QS/regtest-hfx-stress/TEST_FILES_RESET
-rw-r--r--        1766 2019-12-23 21:11 tests/QS/regtest-hfx-stress/ch3-admm.inp
-rw-r--r--        1296 2019-12-23 21:11 tests/QS/regtest-hfx-stress/ch3.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-dft-vdw-corr-1/
-rw-r--r--        1958 2019-12-23 21:11 tests/QS/regtest-dft-vdw-corr-1/dftd3src1.inp
-rw-r--r--        2524 2019-12-23 21:11 tests/QS/regtest-dft-vdw-corr-1/dftd2_t4.inp
-rw-r--r--        1021 2019-12-23 21:11 tests/QS/regtest-dft-vdw-corr-1/dftd3_t2.inp
-rw-r--r--        1309 2019-12-23 21:11 tests/QS/regtest-dft-vdw-corr-1/TEST_FILES
-rw-r--r--        1511 2019-12-23 21:11 tests/QS/regtest-dft-vdw-corr-1/dftd3_t1.inp
-rw-r--r--         973 2019-12-23 21:11 tests/QS/regtest-dft-vdw-corr-1/dftd2_t2.inp
-rw-r--r--        1428 2019-12-23 21:11 tests/QS/regtest-dft-vdw-corr-1/dftd2_t1.inp
-rw-r--r--        2386 2019-12-23 21:11 tests/QS/regtest-dft-vdw-corr-1/ch4-ch4-force-env.inc
-rw-r--r--         234 2019-12-23 21:11 tests/QS/regtest-dft-vdw-corr-1/TEST_FILES_RESET
-rw-r--r--        1744 2019-12-23 21:11 tests/QS/regtest-dft-vdw-corr-1/dftd3src2.inp
-rw-r--r--        1032 2019-12-23 21:11 tests/QS/regtest-dft-vdw-corr-1/dftd3_t3.inp
-rw-r--r--         949 2019-12-23 21:11 tests/QS/regtest-dft-vdw-corr-1/dftd2_t3.inp
-rw-r--r--         529 2019-12-23 21:11 tests/QS/regtest-dft-vdw-corr-1/ch4-ch4-gpw-vdw.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-slab/
-rw-r--r--         499 2019-12-23 21:11 tests/QS/regtest-slab/hbn2x_1h2o.xyz
-rw-r--r--        2670 2019-12-23 21:11 tests/QS/regtest-slab/hbn3_1h2o_ff.inp
-rw-r--r--         810 2019-12-23 21:11 tests/QS/regtest-slab/TEST_FILES
-rw-r--r--        2734 2019-12-23 21:11 tests/QS/regtest-slab/hbn3_1h2o_dipcor_ff_pyz.inp
-rw-r--r--        2667 2019-12-23 21:11 tests/QS/regtest-slab/hbn3_1h2o_ff_pyz.inp
-rw-r--r--        1033 2019-12-23 21:11 tests/QS/regtest-slab/TEST_FILES_RESET
-rw-r--r--        2734 2019-12-23 21:11 tests/QS/regtest-slab/hbn3_1h2o_dipcor_ff.inp
-rw-r--r--        2766 2019-12-23 21:11 tests/QS/regtest-slab/hbn3_1h2o_ff_pyz_2dps.inp
-rw-r--r--         909 2019-12-23 21:11 tests/QS/regtest-slab/hbn3x_1h2o.xyz
-rw-r--r--         930 2019-12-23 21:11 tests/QS/regtest-slab/hbn3x_1h2o_pyz.xyz
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-almo-1/
-rw-r--r--        1510 2019-12-23 21:11 tests/QS/regtest-almo-1/almo-scf.inp
-rw-r--r--        1463 2019-12-23 21:11 tests/QS/regtest-almo-1/almo-fullx.inp
-rw-r--r--        1824 2019-12-23 21:11 tests/QS/regtest-almo-1/almo-then-wannier.inp
-rw-r--r--          49 2019-12-23 21:11 tests/QS/regtest-almo-1/ice.cell
-rw-r--r--         698 2019-12-23 21:11 tests/QS/regtest-almo-1/TEST_FILES
-rw-r--r--        1565 2019-12-23 21:11 tests/QS/regtest-almo-1/almo-d.inp
-rw-r--r--         810 2019-12-23 21:11 tests/QS/regtest-almo-1/ice-cut.xyz
-rw-r--r--          94 2019-12-23 21:11 tests/QS/regtest-almo-1/TEST_FILES_RESET
-rw-r--r--        1296 2019-12-23 21:11 tests/QS/regtest-almo-1/ice.xyz
-rw-r--r--        1606 2019-12-23 21:11 tests/QS/regtest-almo-1/almo-x.inp
-rw-r--r--        1479 2019-12-23 21:11 tests/QS/regtest-almo-1/almo-fullx-then-scf.inp
-rw-r--r--        1502 2019-12-23 21:11 tests/QS/regtest-almo-1/almo-guess.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-kg/
-rw-r--r--        1458 2019-12-23 21:11 tests/QS/regtest-kg/H2_H2O_ecprim.inp
-rw-r--r--        8513 2019-12-23 21:11 tests/QS/regtest-kg/KG_POTENTIAL_SET
-rw-r--r--        1549 2019-12-23 21:11 tests/QS/regtest-kg/H2_H2O-xcT92.inp
-rw-r--r--        1603 2019-12-23 21:11 tests/QS/regtest-kg/H2_H2O-lri.inp
-rw-r--r--        1730 2019-12-23 21:11 tests/QS/regtest-kg/H2_H2O-xcLLP_ec.inp
-rw-r--r--        1548 2019-12-23 21:11 tests/QS/regtest-kg/H2_H2O-xcLC.inp
-rw-r--r--        1513 2019-12-23 21:11 tests/QS/regtest-kg/H2_MD-3.inp
-rw-r--r--        2490 2019-12-23 21:11 tests/QS/regtest-kg/geo-phase-1.inp
-rw-r--r--        2717 2019-12-23 21:11 tests/QS/regtest-kg/TEST_FILES
-rw-r--r--        1327 2019-12-23 21:11 tests/QS/regtest-kg/H2-libxc.inp
-rw-r--r--        1357 2019-12-23 21:11 tests/QS/regtest-kg/H2-none.inp
-rw-r--r--        1681 2019-12-23 21:11 tests/QS/regtest-kg/2H2O_ecmao.inp
-rw-r--r--        1361 2019-12-23 21:11 tests/QS/regtest-kg/H2-libxc-ot.inp
-rw-r--r--        1549 2019-12-23 21:11 tests/QS/regtest-kg/H2_H2O-xcLLP.inp
-rw-r--r--        1550 2019-12-23 21:11 tests/QS/regtest-kg/H2_H2O-xcPW91.inp
-rw-r--r--         911 2019-12-23 21:11 tests/QS/regtest-kg/TEST_FILES_RESET
-rw-r--r--        1509 2019-12-23 21:11 tests/QS/regtest-kg/H2_MD.inp
-rw-r--r--        1533 2019-12-23 21:11 tests/QS/regtest-kg/H2_MD-2.inp
-rw-r--r--        1551 2019-12-23 21:11 tests/QS/regtest-kg/H2_H2O-xcPW86.inp
-rw-r--r--        1333 2019-12-23 21:11 tests/QS/regtest-kg/H2_KG-2.inp
-rw-r--r--        1316 2019-12-23 21:11 tests/QS/regtest-kg/H2_H2O_ks.inp
-rw-r--r--        2487 2019-12-23 21:11 tests/QS/regtest-kg/geo-phase-2.inp
-rw-r--r--        1945 2019-12-23 21:11 tests/QS/regtest-kg/H2_H2O-vdW.inp
-rw-r--r--        1730 2019-12-23 21:11 tests/QS/regtest-kg/2H2O_ecmao2.inp
-rw-r--r--        1386 2019-12-23 21:11 tests/QS/regtest-kg/H2_H2O_lsks.inp
-rw-r--r--        1490 2019-12-23 21:11 tests/QS/regtest-kg/H2_H2O-kglri.inp
-rw-r--r--        1190 2019-12-23 21:11 tests/QS/regtest-kg/H2_KG-1.inp
-rw-r--r--         197 2019-12-23 21:11 tests/QS/regtest-kg/KG_POTENTIAL
-rw-r--r--        1540 2019-12-23 21:11 tests/QS/regtest-kg/H2_H2O_ec.inp
-rw-r--r--        1322 2019-12-23 21:11 tests/QS/regtest-kg/H2-libxc-diag.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-ot-1-vib/
-rw-r--r--        1199 2019-12-23 21:11 tests/QS/regtest-ot-1-vib/H2O-VIB-MS-INT-1.inp
-rw-r--r--        1172 2019-12-23 21:11 tests/QS/regtest-ot-1-vib/H2O-VIB-MS-INT-2.inp
-rw-r--r--         863 2019-12-23 21:11 tests/QS/regtest-ot-1-vib/TEST_FILES
-rw-r--r--        2592 2019-12-23 21:11 tests/QS/regtest-ot-1-vib/vib-int-mixed.inp
-rw-r--r--         962 2019-12-23 21:11 tests/QS/regtest-ot-1-vib/TEST_FILES_RESET
-rw-r--r--        2426 2019-12-23 21:11 tests/QS/regtest-ot-1-vib/vib-mixed.inp
-rw-r--r--        2520 2019-12-23 21:11 tests/QS/regtest-ot-1-vib/dip-mixed.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-ls-rtp/
-rw-r--r--        1651 2019-12-23 21:11 tests/QS/regtest-ls-rtp/H2O-ls-emd-mcweeny-rt-restart.inp
-rw-r--r--        1533 2019-12-23 21:11 tests/QS/regtest-ls-rtp/H2plus-ls-rtp.inp
-rw-r--r--        1729 2019-12-23 21:11 tests/QS/regtest-ls-rtp/TEST_FILES
-rw-r--r--        1434 2019-12-23 21:11 tests/QS/regtest-ls-rtp/H2O-ls-rtp.inp
-rw-r--r--        1380 2019-12-23 21:11 tests/QS/regtest-ls-rtp/H2O-ls-rtp-bch.inp
-rw-r--r--        1495 2019-12-23 21:11 tests/QS/regtest-ls-rtp/H2O-ls-rtp-scf-restart.inp
-rw-r--r--        1834 2019-12-23 21:11 tests/QS/regtest-ls-rtp/H2O-ls-emd-ewindow.inp
-rw-r--r--        1056 2019-12-23 21:11 tests/QS/regtest-ls-rtp/TEST_FILES_RESET
-rw-r--r--        1731 2019-12-23 21:11 tests/QS/regtest-ls-rtp/H2O-ls-emd-ngs.inp
-rw-r--r--        1917 2019-12-23 21:11 tests/QS/regtest-ls-rtp/H2O-ls-emd-mcweeny.inp
-rw-r--r--        1580 2019-12-23 21:11 tests/QS/regtest-ls-rtp/H2O-ls-emd-mixing.inp
-rw-r--r--        1804 2019-12-23 21:11 tests/QS/regtest-ls-rtp/emd-KG.inp
-rw-r--r--        1857 2019-12-23 21:11 tests/QS/regtest-ls-rtp/H2O-ls-emd.inp
-rw-r--r--        3310 2019-12-23 21:11 tests/QS/regtest-ls-rtp/Ar_mixed_aa_planar-rtp-osc-field.inp
-rw-r--r--        1622 2019-12-23 21:11 tests/QS/regtest-ls-rtp/H2O-ls-emd-scf-restart.inp
-rw-r--r--        1707 2019-12-23 21:11 tests/QS/regtest-ls-rtp/H2plus-ls-rtp2.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-nonortho/
-rw-r--r--        1309 2019-12-23 21:11 tests/QS/regtest-nonortho/graphite-lumo.inp
-rw-r--r--        1482 2019-12-23 21:11 tests/QS/regtest-nonortho/graphite3.inp
-rw-r--r--        1908 2019-12-23 21:11 tests/QS/regtest-nonortho/graph_b111.inp
-rw-r--r--         656 2019-12-23 21:11 tests/QS/regtest-nonortho/TEST_FILES
-rw-r--r--        1210 2019-12-23 21:11 tests/QS/regtest-nonortho/graphite.inp
-rw-r--r--        3846 2019-12-23 21:11 tests/QS/regtest-nonortho/TEST_FILES_RESET
-rw-r--r--        1234 2019-12-23 21:11 tests/QS/regtest-nonortho/graphite-stm.inp
-rw-r--r--        1300 2019-12-23 21:11 tests/QS/regtest-nonortho/graphite2.inp
-rw-r--r--        1930 2019-12-23 21:11 tests/QS/regtest-nonortho/graph_b111_gapw.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-epr-1/
-rw-r--r--        1349 2019-12-23 21:11 tests/QS/regtest-epr-1/NO2-EPR-keys-1.inp
-rw-r--r--         810 2019-12-23 21:11 tests/QS/regtest-epr-1/TEST_FILES
-rw-r--r--        1303 2019-12-23 21:11 tests/QS/regtest-epr-1/NO2-EPR-3.inp
-rw-r--r--        1328 2019-12-23 21:11 tests/QS/regtest-epr-1/NO2-EPR-2.inp
-rw-r--r--        3040 2019-12-23 21:11 tests/QS/regtest-epr-1/TEST_FILES_RESET
-rw-r--r--        1393 2019-12-23 21:11 tests/QS/regtest-epr-1/H2Om.inp
-rw-r--r--        1288 2019-12-23 21:11 tests/QS/regtest-epr-1/NO2-EPR-1.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-cdft-4-1/
-rw-r--r--        1200 2019-12-23 21:11 tests/QS/regtest-cdft-4-1/HeH-cdft-broyden-bt2.inp
-rw-r--r--         373 2019-12-23 21:11 tests/QS/regtest-cdft-4-1/subsys.inc
-rw-r--r--         766 2019-12-23 21:11 tests/QS/regtest-cdft-4-1/TEST_FILES
-rw-r--r--          79 2019-12-23 21:11 tests/QS/regtest-cdft-4-1/HeH.xyz
-rw-r--r--        1639 2019-12-23 21:11 tests/QS/regtest-cdft-4-1/dft-common-params.inc
-rw-r--r--        1217 2019-12-23 21:11 tests/QS/regtest-cdft-4-1/HeH-cdft-broyden-bt1explicit.inp
-rw-r--r--        2543 2019-12-23 21:11 tests/QS/regtest-cdft-4-1/becke_qs.inc
-rw-r--r--          32 2019-12-23 21:11 tests/QS/regtest-cdft-4-1/TEST_FILES_RESET
-rw-r--r--         978 2019-12-23 21:11 tests/QS/regtest-cdft-4-1/HeH-noconstraint.inp
-rw-r--r--        1200 2019-12-23 21:11 tests/QS/regtest-cdft-4-1/HeH-cdft-broyden-bt1.inp
-rw-r--r--        1193 2019-12-23 21:11 tests/QS/regtest-cdft-4-1/HeH-cdft-secant.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-admm-4/
-rw-r--r--        1715 2019-12-23 21:11 tests/QS/regtest-admm-4/MD-2_OT.inp
-rw-r--r--         698 2019-12-23 21:11 tests/QS/regtest-admm-4/TEST_FILES
-rw-r--r--        1716 2019-12-23 21:11 tests/QS/regtest-admm-4/MD-2_no_OT.inp
-rw-r--r--        1718 2019-12-23 21:11 tests/QS/regtest-admm-4/MD-1.inp
-rw-r--r--          48 2019-12-23 21:11 tests/QS/regtest-admm-4/TEST_FILES_RESET
-rw-r--r--        1914 2019-12-23 21:11 tests/QS/regtest-admm-4/2H2O-BLOCKED-PURIFY-FULL.inp
-rw-r--r--        1581 2019-12-23 21:11 tests/QS/regtest-admm-4/H2+-BLOCKED-PURIFY-BLOCKED.inp
-rw-r--r--        1903 2019-12-23 21:11 tests/QS/regtest-admm-4/2H2O-BLOCKED-PURIFY-BLOCKED.inp
-rw-r--r--        1899 2019-12-23 21:11 tests/QS/regtest-admm-4/2H2O-BLOCKED-PURIFY-OFF.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-negf-fft/
-rw-r--r--         411 2019-12-23 21:11 tests/QS/regtest-negf-fft/TEST_FILES
-rw-r--r--       10336 2019-12-23 21:11 tests/QS/regtest-negf-fft/li_chain_kp.inp
-rw-r--r--           0 2019-12-23 21:11 tests/QS/regtest-negf-fft/TEST_FILES_RESET
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-nmr-2/
-rw-r--r--         513 2019-12-23 21:11 tests/QS/regtest-nmr-2/TEST_FILES
-rw-r--r--         774 2019-12-23 21:11 tests/QS/regtest-nmr-2/TEST_FILES_RESET
-rw-r--r--         962 2019-12-23 21:11 tests/QS/regtest-nmr-2/He_nmr_full.inp
-rw-r--r--        1375 2019-12-23 21:11 tests/QS/regtest-nmr-2/he2_bug_disp.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-tddfpt/
-rw-r--r--        1205 2019-12-23 21:11 tests/QS/regtest-tddfpt/H2O_tddfpt-s-2.inp
-rw-r--r--        1404 2019-12-23 21:11 tests/QS/regtest-tddfpt/TEST_FILES
-rw-r--r--        1139 2019-12-23 21:11 tests/QS/regtest-tddfpt/NO_tddfpt-s-1.inp
-rw-r--r--        1144 2019-12-23 21:11 tests/QS/regtest-tddfpt/H2O_tddfpt-t-1.inp
-rw-r--r--        2538 2019-12-23 21:11 tests/QS/regtest-tddfpt/TEST_FILES_RESET
-rw-r--r--        1208 2019-12-23 21:11 tests/QS/regtest-tddfpt/NO_tddfpt-s-3.inp
-rw-r--r--        1143 2019-12-23 21:11 tests/QS/regtest-tddfpt/H2O_tddfpt-s-1.inp
-rw-r--r--        1181 2019-12-23 21:11 tests/QS/regtest-tddfpt/NO_tddfpt-t-2.inp
-rw-r--r--        1179 2019-12-23 21:11 tests/QS/regtest-tddfpt/H2O_tddfpt-t-2.inp
-rw-r--r--        1179 2019-12-23 21:11 tests/QS/regtest-tddfpt/H2O_tddfpt-t-3.inp
-rw-r--r--        1206 2019-12-23 21:11 tests/QS/regtest-tddfpt/H2O_tddfpt-s-3.inp
-rw-r--r--        1181 2019-12-23 21:11 tests/QS/regtest-tddfpt/NO_tddfpt-t-3.inp
-rw-r--r--        1162 2019-12-23 21:11 tests/QS/regtest-tddfpt/NO_tddfpt-t-1.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-epr-2/
-rw-r--r--         612 2019-12-23 21:11 tests/QS/regtest-epr-2/TEST_FILES
-rw-r--r--        1313 2019-12-23 21:11 tests/QS/regtest-epr-2/NO2-EPR-3.inp
-rw-r--r--        1351 2019-12-23 21:11 tests/QS/regtest-epr-2/NO2-EPR-2.inp
-rw-r--r--        2237 2019-12-23 21:11 tests/QS/regtest-epr-2/TEST_FILES_RESET
-rw-r--r--        1316 2019-12-23 21:11 tests/QS/regtest-epr-2/NO2-EPR-1.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-hfx-bug-1/
-rw-r--r--         303 2019-12-23 21:11 tests/QS/regtest-hfx-bug-1/BASIS_ADMM_lite
-rw-r--r--        2674 2019-12-23 21:11 tests/QS/regtest-hfx-bug-1/bug-1.inp
-rw-r--r--       10396 2019-12-23 21:11 tests/QS/regtest-hfx-bug-1/NaFeO2-RESTART.wfn
-rw-r--r--         282 2019-12-23 21:11 tests/QS/regtest-hfx-bug-1/TEST_FILES
-rw-r--r--           0 2019-12-23 21:11 tests/QS/regtest-hfx-bug-1/TEST_FILES_RESET
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-cdft-hirshfeld-2/
-rw-r--r--         384 2019-12-23 21:11 tests/QS/regtest-cdft-hirshfeld-2/subsys.inc
-rw-r--r--        1911 2019-12-23 21:11 tests/QS/regtest-cdft-hirshfeld-2/HeH-mixed-cdft-3.inp
-rw-r--r--         975 2019-12-23 21:11 tests/QS/regtest-cdft-hirshfeld-2/HeH-cdft-state-2.inp
-rw-r--r--        1911 2019-12-23 21:11 tests/QS/regtest-cdft-hirshfeld-2/HeH-mixed-cdft-2.inp
-rw-r--r--        1108 2019-12-23 21:11 tests/QS/regtest-cdft-hirshfeld-2/TEST_FILES
-rw-r--r--          79 2019-12-23 21:11 tests/QS/regtest-cdft-hirshfeld-2/HeH.xyz
-rw-r--r--        1657 2019-12-23 21:11 tests/QS/regtest-cdft-hirshfeld-2/dft-common-params.inc
-rw-r--r--        1912 2019-12-23 21:11 tests/QS/regtest-cdft-hirshfeld-2/HeH-mixed-cdft-1.inp
-rw-r--r--         975 2019-12-23 21:11 tests/QS/regtest-cdft-hirshfeld-2/HeH-cdft-state-1.inp
-rw-r--r--        1578 2019-12-23 21:11 tests/QS/regtest-cdft-hirshfeld-2/hirshfeld_qs.inc
-rw-r--r--          32 2019-12-23 21:11 tests/QS/regtest-cdft-hirshfeld-2/TEST_FILES_RESET
-rw-r--r--         528 2019-12-23 21:11 tests/QS/regtest-cdft-hirshfeld-2/HeH-noconstraint.inp
-rw-r--r--        1912 2019-12-23 21:11 tests/QS/regtest-cdft-hirshfeld-2/HeH-mixed-cdft-8.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-hfx/
-rw-r--r--        1858 2019-12-23 21:11 tests/QS/regtest-hfx/H2O-hfx-ls-rtp.inp
-rw-r--r--        1695 2019-12-23 21:11 tests/QS/regtest-hfx/H2O-hfx-emd-ngs.inp
-rw-r--r--        1039 2019-12-23 21:11 tests/QS/regtest-hfx/H2O-hfx-2.inp
-rw-r--r--        1120 2019-12-23 21:11 tests/QS/regtest-hfx/H2O_pw.inp
-rw-r--r--        1967 2019-12-23 21:11 tests/QS/regtest-hfx/TEST_FILES
-rw-r--r--        1856 2019-12-23 21:11 tests/QS/regtest-hfx/H2O-hfx-ls-emd-ngs.inp
-rw-r--r--        1779 2019-12-23 21:11 tests/QS/regtest-hfx/4H2O-disk.inp
-rw-r--r--        1811 2019-12-23 21:11 tests/QS/regtest-hfx/4H2O-mix-disk-ram.inp
-rw-r--r--        1694 2019-12-23 21:11 tests/QS/regtest-hfx/H2O-hfx-emd.inp
-rw-r--r--        7430 2019-12-23 21:11 tests/QS/regtest-hfx/TEST_FILES_RESET
-rw-r--r--        1148 2019-12-23 21:11 tests/QS/regtest-hfx/H2O-hfx-atprop.inp
-rw-r--r--        1670 2019-12-23 21:11 tests/QS/regtest-hfx/H2O-hfx-ls-emd-bch.inp
-rw-r--r--        1038 2019-12-23 21:11 tests/QS/regtest-hfx/CH-hfx-md-2.inp
-rw-r--r--        1084 2019-12-23 21:11 tests/QS/regtest-hfx/H2O-hfx-3.inp
-rw-r--r--        1784 2019-12-23 21:11 tests/QS/regtest-hfx/H2O-hfx-emd-restart.inp
-rw-r--r--        1029 2019-12-23 21:11 tests/QS/regtest-hfx/CH-hfx-md.inp
-rw-r--r--        1859 2019-12-23 21:11 tests/QS/regtest-hfx/H2O-hfx-ls-rtp-bch.inp
-rw-r--r--        1031 2019-12-23 21:11 tests/QS/regtest-hfx/H2O-hfx-1.inp
-rw-r--r--        1857 2019-12-23 21:11 tests/QS/regtest-hfx/H2O-hfx-ls-emd.inp
-rw-r--r--        1805 2019-12-23 21:11 tests/QS/regtest-hfx/BASIS_GEMINAL
-rw-r--r--        1829 2019-12-23 21:11 tests/QS/regtest-hfx/4H2O-mix-disk-ram-on-the-fly.inp
-rw-r--r--         117 2019-12-23 21:11 tests/QS/TEST_FILES_RESET
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-sym-3/
-rw-r--r--         976 2019-12-23 21:11 tests/QS/regtest-sym-3/c_31_Fe4C.inp
-rw-r--r--        2199 2019-12-23 21:11 tests/QS/regtest-sym-3/c_31_C3Pu2.inp
-rw-r--r--        1539 2019-12-23 21:11 tests/QS/regtest-sym-3/c_27_Co2Si.inp
-rw-r--r--         850 2019-12-23 21:11 tests/QS/regtest-sym-3/c_27_MoPt2.inp
-rw-r--r--        1223 2019-12-23 21:11 tests/QS/regtest-sym-3/c_29_BC8.inp
-rw-r--r--        1424 2019-12-23 21:11 tests/QS/regtest-sym-3/c_28_corundum.inp
-rw-r--r--         960 2019-12-23 21:11 tests/QS/regtest-sym-3/c_27_sGa.inp
-rw-r--r--        1853 2019-12-23 21:11 tests/QS/regtest-sym-3/c_27_Cementite.inp
-rw-r--r--        1230 2019-12-23 21:11 tests/QS/regtest-sym-3/c_28_CoU.inp
-rw-r--r--        1068 2019-12-23 21:11 tests/QS/regtest-sym-3/c_27_SSi2.inp
-rw-r--r--        1045 2019-12-23 21:11 tests/QS/regtest-sym-3/c_2_P2I4.inp
-rw-r--r--        1564 2019-12-23 21:11 tests/QS/regtest-sym-3/c_27_HgCl2.inp
-rw-r--r--         701 2019-12-23 21:11 tests/QS/regtest-sym-3/c_32_aPo.inp
-rw-r--r--         725 2019-12-23 21:11 tests/QS/regtest-sym-3/c_28_bPo.inp
-rw-r--r--        1257 2019-12-23 21:11 tests/QS/regtest-sym-3/c_27_Cu3Sb.inp
-rw-r--r--        1251 2019-12-23 21:11 tests/QS/regtest-sym-3/c_27_MnP.inp
-rw-r--r--        3758 2019-12-23 21:11 tests/QS/regtest-sym-3/c_29_bixbyite.inp
-rw-r--r--        1210 2019-12-23 21:11 tests/QS/regtest-sym-3/c_28_CO.inp
-rw-r--r--         858 2019-12-23 21:11 tests/QS/regtest-sym-3/c_27_ReSi2.inp
-rw-r--r--        2209 2019-12-23 21:11 tests/QS/regtest-sym-3/c_27_Sb2O3.inp
-rw-r--r--         898 2019-12-23 21:11 tests/QS/regtest-sym-3/c_31_MgAgAs.inp
-rw-r--r--        1091 2019-12-23 21:11 tests/QS/regtest-sym-3/c_31_MgSnCu4.inp
-rw-r--r--        3767 2019-12-23 21:11 tests/QS/regtest-sym-3/TEST_FILES
-rw-r--r--        2522 2019-12-23 21:11 tests/QS/regtest-sym-3/c_2_aPu.inp
-rw-r--r--        1869 2019-12-23 21:11 tests/QS/regtest-sym-3/c_27_CdSb.inp
-rw-r--r--        1554 2019-12-23 21:11 tests/QS/regtest-sym-3/c_28_NiSSb.inp
-rw-r--r--        1240 2019-12-23 21:11 tests/QS/regtest-sym-3/c_31_sulvanite.inp
-rw-r--r--        1206 2019-12-23 21:11 tests/QS/regtest-sym-3/c_27_FeB.inp
-rw-r--r--         790 2019-12-23 21:11 tests/QS/regtest-sym-3/c_31_zincblende.inp
-rw-r--r--        1839 2019-12-23 21:11 tests/QS/regtest-sym-3/c_29_SC16.inp
-rw-r--r--        1216 2019-12-23 21:11 tests/QS/regtest-sym-3/c_27_Ga3Pt5.inp
-rw-r--r--        1872 2019-12-23 21:11 tests/QS/regtest-sym-3/c_27_KCNS.inp
-rw-r--r--        1879 2019-12-23 21:11 tests/QS/regtest-sym-3/c_27_CuSbS2.inp
-rw-r--r--        1068 2019-12-23 21:11 tests/QS/regtest-sym-3/c_32_Ag2O.inp
-rw-r--r--         755 2019-12-23 21:11 tests/QS/regtest-sym-3/c_27_TlF.inp
-rw-r--r--        2460 2019-12-23 21:11 tests/QS/regtest-sym-3/c_27_TiO2.inp
-rw-r--r--        1037 2019-12-23 21:11 tests/QS/regtest-sym-3/c_27_CdPt3.inp
-rw-r--r--        1260 2019-12-23 21:11 tests/QS/regtest-sym-3/c_31_cl16.inp
-rw-r--r--        1081 2019-12-23 21:11 tests/QS/regtest-sym-3/c_27_CNCl.inp
-rw-r--r--        1036 2019-12-23 21:11 tests/QS/regtest-sym-3/c_27_FeS2.inp
-rw-r--r--        2165 2019-12-23 21:11 tests/QS/regtest-sym-3/c_28_Ga4Ni.inp
-rw-r--r--           0 2019-12-23 21:11 tests/QS/regtest-sym-3/TEST_FILES_RESET
-rw-r--r--        1422 2019-12-23 21:11 tests/QS/regtest-sym-3/c_27_PtSn4.inp
-rw-r--r--        3755 2019-12-23 21:11 tests/QS/regtest-sym-3/c_27_MgB2C2.inp
-rw-r--r--         702 2019-12-23 21:11 tests/QS/regtest-sym-3/c_28_aHg.inp
-rw-r--r--         907 2019-12-23 21:11 tests/QS/regtest-sym-3/c_27_I2.inp
-rw-r--r--         923 2019-12-23 21:11 tests/QS/regtest-sym-3/c_2_Cf.inp
-rw-r--r--        2645 2019-12-23 21:11 tests/QS/regtest-sym-3/c_31_Cu5Zn8.inp
-rw-r--r--         903 2019-12-23 21:11 tests/QS/regtest-sym-3/c_27_CuTe.inp
-rw-r--r--        2199 2019-12-23 21:11 tests/QS/regtest-sym-3/c_27_MgB4.inp
-rw-r--r--         912 2019-12-23 21:11 tests/QS/regtest-sym-3/c_27_CrB.inp
-rw-r--r--        1055 2019-12-23 21:11 tests/QS/regtest-sym-3/c_27_TiS2.inp
-rw-r--r--        1215 2019-12-23 21:11 tests/QS/regtest-sym-3/c_27_GeS.inp
-rw-r--r--        1612 2019-12-23 21:11 tests/QS/regtest-sym-3/c_29_Al12W.inp
-rw-r--r--         755 2019-12-23 21:11 tests/QS/regtest-sym-3/c_28_CuPt.inp
-rw-r--r--        2921 2019-12-23 21:11 tests/QS/regtest-sym-3/c_31_aMn.inp
-rw-r--r--        1248 2019-12-23 21:11 tests/QS/regtest-sym-3/c_27_SnS.inp
-rw-r--r--        1007 2019-12-23 21:11 tests/QS/regtest-sym-3/c_31_SiF4.inp
-rw-r--r--        1256 2019-12-23 21:11 tests/QS/regtest-sym-3/c_31_AsCu3S4.inp
-rw-r--r--         795 2019-12-23 21:11 tests/QS/regtest-sym-3/c_27_gPu.inp
-rw-r--r--         788 2019-12-23 21:11 tests/QS/regtest-sym-3/c_28_arsenic.inp
-rw-r--r--        1243 2019-12-23 21:11 tests/QS/regtest-sym-3/c_29_aN2.inp
-rw-r--r--        2193 2019-12-23 21:11 tests/QS/regtest-sym-3/c_27_Sb2S3.inp
-rw-r--r--        1002 2019-12-23 21:11 tests/QS/regtest-sym-3/c_27_Fe2C.inp
-rw-r--r--        1554 2019-12-23 21:11 tests/QS/regtest-sym-3/c_27_PbCl2.inp
-rw-r--r--        1879 2019-12-23 21:11 tests/QS/regtest-sym-3/c_28_NH3.inp
-rw-r--r--        1885 2019-12-23 21:11 tests/QS/regtest-sym-3/c_29_skutterudite.inp
-rw-r--r--         919 2019-12-23 21:11 tests/QS/regtest-sym-3/c_32_aReO3.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-hole-funct/
-rw-r--r--         909 2019-12-23 21:11 tests/QS/regtest-hole-funct/H2O_BeckeRoussel_R_0.0.inp
-rw-r--r--         904 2019-12-23 21:11 tests/QS/regtest-hole-funct/CH_LDA_HOLE_T_C_LR_1.0.inp
-rw-r--r--         901 2019-12-23 21:11 tests/QS/regtest-hole-funct/CH_BeckeRoussel_R_1.0.inp
-rw-r--r--         860 2019-12-23 21:11 tests/QS/regtest-hole-funct/CH_BeckeRoussel_R_0.0.inp
-rw-r--r--         892 2019-12-23 21:11 tests/QS/regtest-hole-funct/H2O_LDA_HOLE_T_C_LR_1.0.inp
-rw-r--r--         904 2019-12-23 21:11 tests/QS/regtest-hole-funct/CH_PBE_HOLE_T_C_LR_1.0.inp
-rw-r--r--        1175 2019-12-23 21:11 tests/QS/regtest-hole-funct/TEST_FILES
-rw-r--r--         916 2019-12-23 21:11 tests/QS/regtest-hole-funct/H2O_GV09_1.0.inp
-rw-r--r--        3332 2019-12-23 21:11 tests/QS/regtest-hole-funct/TEST_FILES_RESET
-rw-r--r--         914 2019-12-23 21:11 tests/QS/regtest-hole-funct/H2O_PBE_HOLE_T_C_LR_1.0.inp
-rw-r--r--         911 2019-12-23 21:11 tests/QS/regtest-hole-funct/H2O_BeckeRoussel_R_1.0.inp
-rw-r--r--         882 2019-12-23 21:11 tests/QS/regtest-hole-funct/CH_GV09_1.0.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-almo-2/
-rw-r--r--        2240 2019-12-23 21:11 tests/QS/regtest-almo-2/LiF.inp
-rw-r--r--        1459 2019-12-23 21:11 tests/QS/regtest-almo-2/almo-fullx.inp
-rw-r--r--        1539 2019-12-23 21:11 tests/QS/regtest-almo-2/FH-chain.inp
-rw-r--r--          49 2019-12-23 21:11 tests/QS/regtest-almo-2/ice.cell
-rw-r--r--         896 2019-12-23 21:11 tests/QS/regtest-almo-2/TEST_FILES
-rw-r--r--        3189 2019-12-23 21:11 tests/QS/regtest-almo-2/zero-electron-frag.inp
-rw-r--r--        1981 2019-12-23 21:11 tests/QS/regtest-almo-2/s-almo-no-deloc.inp
-rw-r--r--         198 2019-12-23 21:11 tests/QS/regtest-almo-2/TEST_FILES_RESET
-rw-r--r--        1955 2019-12-23 21:11 tests/QS/regtest-almo-2/s-almo-no-deloc-odd-ne.inp
-rw-r--r--          56 2019-12-23 21:11 tests/QS/regtest-almo-2/FH-chain.cell
-rw-r--r--         600 2019-12-23 21:11 tests/QS/regtest-almo-2/FH-chain.xyz
-rw-r--r--        1296 2019-12-23 21:11 tests/QS/regtest-almo-2/ice.xyz
-rw-r--r--        1159 2019-12-23 21:11 tests/QS/regtest-almo-2/almo-no-deloc.inp
-rw-r--r--        4838 2019-12-23 21:11 tests/QS/regtest-almo-2/ion-pair.inp
-rw-r--r--        2441 2019-12-23 21:11 tests/QS/regtest-almo-2/matrix-iterate.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-pod/
-rw-r--r--        2075 2019-12-23 21:11 tests/QS/regtest-pod/hellium-pbe-4A.inp
-rw-r--r--         540 2019-12-23 21:11 tests/QS/regtest-pod/TEST_FILES
-rw-r--r--        2075 2019-12-23 21:11 tests/QS/regtest-pod/hellium-pbe-3A.inp
-rw-r--r--        2075 2019-12-23 21:11 tests/QS/regtest-pod/hellium-pbe-5A.inp
-rw-r--r--          95 2019-12-23 21:11 tests/QS/regtest-pod/TEST_FILES_RESET
-rw-r--r--        3157 2019-12-23 21:11 tests/QS/regtest-pod/furane-pbe-4A.inp
-rw-r--r--        2791 2019-12-23 21:11 tests/QS/regtest-pod/ethylene-pbe-4A.inp
-rw-r--r--        2822 2019-12-23 21:11 tests/QS/regtest-pod/ethylene-pbe-4A_ot.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-gapw-1/
-rw-r--r--        2200 2019-12-23 21:11 tests/QS/regtest-gapw-1/CO_xastpfh.inp
-rw-r--r--        2227 2019-12-23 21:11 tests/QS/regtest-gapw-1/CO_xastpflex_c0.3.inp
-rw-r--r--        2327 2019-12-23 21:11 tests/QS/regtest-gapw-1/CO_xastphh.inp
-rw-r--r--        2635 2019-12-23 21:11 tests/QS/regtest-gapw-1/CH3SH_xastpfh_overlap.inp
-rw-r--r--        1869 2019-12-23 21:11 tests/QS/regtest-gapw-1/TEST_FILES
-rw-r--r--        2253 2019-12-23 21:11 tests/QS/regtest-gapw-1/CO_xastphh_r.inp
-rw-r--r--        2208 2019-12-23 21:11 tests/QS/regtest-gapw-1/CO_xastpfh_gsot.inp
-rw-r--r--        3124 2019-12-23 21:11 tests/QS/regtest-gapw-1/TEST_FILES_RESET
-rw-r--r--        2577 2019-12-23 21:11 tests/QS/regtest-gapw-1/CH3SH_xastpfh_list.inp
-rw-r--r--        1431 2019-12-23 21:11 tests/QS/regtest-gapw-1/c8_broy_gapw_all.inp
-rw-r--r--        1264 2019-12-23 21:11 tests/QS/regtest-gapw-1/c8_pmix_gapw_all.inp
-rw-r--r--        2183 2019-12-23 21:11 tests/QS/regtest-gapw-1/c8_pmix_gapw_all_xashh.inp
-rw-r--r--        2338 2019-12-23 21:11 tests/QS/regtest-gapw-1/c8_broy_gapw_all_xashh.inp
-rw-r--r--        1514 2019-12-23 21:11 tests/QS/regtest-gapw-1/CO.inp
-rw-r--r--        2003 2019-12-23 21:11 tests/QS/regtest-gapw-1/CO_xastpflex.inp
-rw-r--r--        2249 2019-12-23 21:11 tests/QS/regtest-gapw-1/CO_xastpflex_c0.3l0.7.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-ot-refine/
-rw-r--r--         947 2019-12-23 21:11 tests/QS/regtest-ot-refine/h2o_ot_refine_2.inp
-rw-r--r--         855 2019-12-23 21:11 tests/QS/regtest-ot-refine/o2_ot_refine_1.inp
-rw-r--r--        1305 2019-12-23 21:11 tests/QS/regtest-ot-refine/TEST_FILES
-rw-r--r--         925 2019-12-23 21:11 tests/QS/regtest-ot-refine/h2o_ot_refine_diis_1.inp
-rw-r--r--         943 2019-12-23 21:11 tests/QS/regtest-ot-refine/h2o_ot_refine_1.inp
-rw-r--r--         837 2019-12-23 21:11 tests/QS/regtest-ot-refine/o2_ot_refine_diis_1.inp
-rw-r--r--         887 2019-12-23 21:11 tests/QS/regtest-ot-refine/o2_ot_refine_roks.inp
-rw-r--r--        1077 2019-12-23 21:11 tests/QS/regtest-ot-refine/ethylene_l1_loc.inp
-rw-r--r--         929 2019-12-23 21:11 tests/QS/regtest-ot-refine/h2o_ot_refine_diis_2.inp
-rw-r--r--        2161 2019-12-23 21:11 tests/QS/regtest-ot-refine/TEST_FILES_RESET
-rw-r--r--         841 2019-12-23 21:11 tests/QS/regtest-ot-refine/o2_ot_refine_diis_2.inp
-rw-r--r--         859 2019-12-23 21:11 tests/QS/regtest-ot-refine/o2_ot_refine_2.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-dm-ls-scf-4/
-rw-r--r--        1925 2019-12-23 21:11 tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-NEWTONSCHULZ7.inp
-rw-r--r--        1906 2019-12-23 21:11 tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-NEWTONSCHULZ.inp
-rw-r--r--        1066 2019-12-23 21:11 tests/QS/regtest-dm-ls-scf-4/TEST_FILES
-rw-r--r--        1925 2019-12-23 21:11 tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-NEWTONSCHULZ6.inp
-rw-r--r--        1925 2019-12-23 21:11 tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-NEWTONSCHULZ5.inp
-rw-r--r--        1911 2019-12-23 21:11 tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-PROOT5.inp
-rw-r--r--        1925 2019-12-23 21:11 tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-NEWTONSCHULZ3.inp
-rw-r--r--           0 2019-12-23 21:11 tests/QS/regtest-dm-ls-scf-4/TEST_FILES_RESET
-rw-r--r--        1925 2019-12-23 21:11 tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-NEWTONSCHULZ4.inp
-rw-r--r--        1911 2019-12-23 21:11 tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-PROOT3.inp
-rw-r--r--        1911 2019-12-23 21:11 tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-PROOT4.inp
-rw-r--r--        1790 2019-12-23 21:11 tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-DEFAULTS.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-hybrid-3/
-rw-r--r--         698 2019-12-23 21:11 tests/QS/regtest-hybrid-3/TEST_FILES
-rw-r--r--        1183 2019-12-23 21:11 tests/QS/regtest-hybrid-3/H2O-hybrid-b3lyp_shortcut.inp
-rw-r--r--        1379 2019-12-23 21:11 tests/QS/regtest-hybrid-3/Li-hybrid-rcam-b3lyp.inp
-rw-r--r--          61 2019-12-23 21:11 tests/QS/regtest-hybrid-3/TEST_FILES_RESET
-rw-r--r--        1342 2019-12-23 21:11 tests/QS/regtest-hybrid-3/Ne-hybrid-rcam-b3lyp.inp
-rw-r--r--        1467 2019-12-23 21:11 tests/QS/regtest-hybrid-3/CH3-hybrid-HSE06-lsd.inp
-rw-r--r--        1789 2019-12-23 21:11 tests/QS/regtest-hybrid-3/Ne-hybrid-MCY3.inp
-rw-r--r--        1797 2019-12-23 21:11 tests/QS/regtest-hybrid-3/Li-hybrid-MCY3.inp
-rw-r--r--        1097 2019-12-23 21:11 tests/QS/regtest-hybrid-3/H2O-hybrid-pbe0_shortcut.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-ot-2/
-rw-r--r--         809 2019-12-23 21:11 tests/QS/regtest-ot-2/N3-8.inp
-rw-r--r--         748 2019-12-23 21:11 tests/QS/regtest-ot-2/C-sic-1.inp
-rw-r--r--         899 2019-12-23 21:11 tests/QS/regtest-ot-2/N3-10.inp
-rw-r--r--        1043 2019-12-23 21:11 tests/QS/regtest-ot-2/N3-3.inp
-rw-r--r--         883 2019-12-23 21:11 tests/QS/regtest-ot-2/H2O-1.inp
-rw-r--r--         922 2019-12-23 21:11 tests/QS/regtest-ot-2/H2O-broy.inp
-rw-r--r--         984 2019-12-23 21:11 tests/QS/regtest-ot-2/H2O-plan-2.inp
-rw-r--r--        3812 2019-12-23 21:11 tests/QS/regtest-ot-2/TEST_FILES
-rw-r--r--        1350 2019-12-23 21:11 tests/QS/regtest-ot-2/Al_fermi.inp
-rw-r--r--         952 2019-12-23 21:11 tests/QS/regtest-ot-2/H2O.inp
-rw-r--r--         941 2019-12-23 21:11 tests/QS/regtest-ot-2/H2O-dist-2.inp
-rw-r--r--         947 2019-12-23 21:11 tests/QS/regtest-ot-2/N3-9.inp
-rw-r--r--         917 2019-12-23 21:11 tests/QS/regtest-ot-2/H2O-dist-1.inp
-rw-r--r--         982 2019-12-23 21:11 tests/QS/regtest-ot-2/H2O-dist-17.inp
-rw-r--r--         754 2019-12-23 21:11 tests/QS/regtest-ot-2/C-sic-2.inp
-rw-r--r--         939 2019-12-23 21:11 tests/QS/regtest-ot-2/C_fermi.inp
-rw-r--r--         991 2019-12-23 21:11 tests/QS/regtest-ot-2/N3-2.inp
-rw-r--r--       13420 2019-12-23 21:11 tests/QS/regtest-ot-2/TEST_FILES_RESET
-rw-r--r--        1075 2019-12-23 21:11 tests/QS/regtest-ot-2/N3-7.inp
-rw-r--r--         973 2019-12-23 21:11 tests/QS/regtest-ot-2/H2O-sic-ad-2.inp
-rw-r--r--         971 2019-12-23 21:11 tests/QS/regtest-ot-2/C_ot.inp
-rw-r--r--        1003 2019-12-23 21:11 tests/QS/regtest-ot-2/H2O-dist-3.inp
-rw-r--r--         901 2019-12-23 21:11 tests/QS/regtest-ot-2/H2O-sic-ad-1.inp
-rw-r--r--        1088 2019-12-23 21:11 tests/QS/regtest-ot-2/N3-5.inp
-rw-r--r--         974 2019-12-23 21:11 tests/QS/regtest-ot-2/H2O-dist-8.inp
-rw-r--r--         801 2019-12-23 21:11 tests/QS/regtest-ot-2/N3-1.inp
-rw-r--r--         984 2019-12-23 21:11 tests/QS/regtest-ot-2/H2O-plan-3.inp
-rw-r--r--         995 2019-12-23 21:11 tests/QS/regtest-ot-2/H2O-dist-4.inp
-rw-r--r--        1041 2019-12-23 21:11 tests/QS/regtest-ot-2/N3-4.inp
-rw-r--r--         773 2019-12-23 21:11 tests/QS/regtest-ot-2/H-1.inp
-rw-r--r--        1090 2019-12-23 21:11 tests/QS/regtest-ot-2/N3-6.inp
-rw-r--r--         774 2019-12-23 21:11 tests/QS/regtest-ot-2/H-2.inp
-rw-r--r--         803 2019-12-23 21:11 tests/QS/regtest-ot-2/H2_trip.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-gw-ic-model/
-rw-r--r--         130 2019-12-23 21:11 tests/QS/regtest-gw-ic-model/HCCH.xyz
-rw-r--r--         203 2019-12-23 21:11 tests/QS/regtest-gw-ic-model/TEST_FILES
-rw-r--r--        2314 2019-12-23 21:11 tests/QS/regtest-gw-ic-model/IC_no_wf_update.inp
-rw-r--r--           0 2019-12-23 21:11 tests/QS/regtest-gw-ic-model/TEST_FILES_RESET
-rw-r--r--        2436 2019-12-23 21:11 tests/QS/regtest-gw-ic-model/IC_wavefunction_update.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-rpa-lr/
-rw-r--r--         460 2019-12-23 21:11 tests/QS/regtest-rpa-lr/TEST_FILES
-rw-r--r--        1891 2019-12-23 21:11 tests/QS/regtest-rpa-lr/H2O-rpa-axk-lr.inp
-rw-r--r--        2089 2019-12-23 21:11 tests/QS/regtest-rpa-lr/H2O-ri-rpa-lr.inp
-rw-r--r--        2051 2019-12-23 21:11 tests/QS/regtest-rpa-lr/H2O-rpa-cubic-lr-mme.inp
-rw-r--r--         137 2019-12-23 21:11 tests/QS/regtest-rpa-lr/H2O_gas.xyz
-rw-r--r--           0 2019-12-23 21:11 tests/QS/regtest-rpa-lr/TEST_FILES_RESET
-rw-r--r--        2101 2019-12-23 21:11 tests/QS/regtest-rpa-lr/H2O-rpa-cubic-lr.inp
-rw-r--r--        2063 2019-12-23 21:11 tests/QS/regtest-rpa-lr/H2O-ri-rpa-lr-mme.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-plus_u/
-rw-r--r--        1672 2019-12-23 21:11 tests/QS/regtest-plus_u/H2O-uks-otcg-mulliken.inp
-rw-r--r--        1864 2019-12-23 21:11 tests/QS/regtest-plus_u/H2O-uks-otcg-lowdin.inp
-rw-r--r--        1439 2019-12-23 21:11 tests/QS/regtest-plus_u/H2O-rks-u_ramping.inp
-rw-r--r--        1534 2019-12-23 21:11 tests/QS/regtest-plus_u/H2O-rks-diag-lowdin.inp
-rw-r--r--        1466 2019-12-23 21:11 tests/QS/regtest-plus_u/H2O-uks-u_ramping.inp
-rw-r--r--        1643 2019-12-23 21:11 tests/QS/regtest-plus_u/H2O-rks-otcg-mulliken.inp
-rw-r--r--        1539 2019-12-23 21:11 tests/QS/regtest-plus_u/H2O-rks-diag-mulliken.inp
-rw-r--r--        1798 2019-12-23 21:11 tests/QS/regtest-plus_u/H2O-uks-diag-lowdin.inp
-rw-r--r--        1624 2019-12-23 21:11 tests/QS/regtest-plus_u/TEST_FILES
-rw-r--r--        1477 2019-12-23 21:11 tests/QS/regtest-plus_u/H2O-rks-u_ramping_reset.inp
-rw-r--r--        1599 2019-12-23 21:11 tests/QS/regtest-plus_u/H2O-rks-otcg.inp
-rw-r--r--        1572 2019-12-23 21:11 tests/QS/regtest-plus_u/H2O-uks-diag.inp
-rw-r--r--       13667 2019-12-23 21:11 tests/QS/regtest-plus_u/TEST_FILES_RESET
-rw-r--r--        1538 2019-12-23 21:11 tests/QS/regtest-plus_u/H2O-rks-diag.inp
-rw-r--r--        1636 2019-12-23 21:11 tests/QS/regtest-plus_u/H2O-rks-otcg-lowdin.inp
-rw-r--r--        1652 2019-12-23 21:11 tests/QS/regtest-plus_u/H2O-uks-diag-mulliken.inp
-rw-r--r--        1714 2019-12-23 21:11 tests/QS/regtest-plus_u/H2O-uks-otcg.inp
-rw-r--r--        1507 2019-12-23 21:11 tests/QS/regtest-plus_u/H2O-uks-u_ramping_reset.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-ps-implicit-1-2/
-rw-r--r--         500 2019-12-23 21:11 tests/QS/regtest-ps-implicit-1-2/TEST_FILES
-rw-r--r--        3143 2019-12-23 21:11 tests/QS/regtest-ps-implicit-1-2/Ar_mixed_periodic_cylindrical.inp
-rw-r--r--        1304 2019-12-23 21:11 tests/QS/regtest-ps-implicit-1-2/TEST_FILES_RESET
-rw-r--r--        2493 2019-12-23 21:11 tests/QS/regtest-ps-implicit-1-2/Ar_neumann.inp
-rw-r--r--        2974 2019-12-23 21:11 tests/QS/regtest-ps-implicit-1-2/Ar_mixed_periodic_cuboidal.inp
-rw-r--r--        3534 2019-12-23 21:11 tests/QS/regtest-ps-implicit-1-2/Ar_mixed_periodic_cylindrical_yaa_zaa.inp
-rw-r--r--        3044 2019-12-23 21:11 tests/QS/regtest-ps-implicit-1-2/Ar_mixed_periodic_planar.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/sample_pdb/
-rw-r--r--        7324 2019-12-23 21:11 tests/QS/sample_pdb/water_32.pdb
-rw-r--r--         417 2019-12-23 21:11 tests/QS/sample_pdb/water_1.pdb
-rw-r--r--         648 2019-12-23 21:11 tests/QS/sample_pdb/water_2.pdb
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-rtp-3/
-rw-r--r--        1387 2019-12-23 21:11 tests/QS/regtest-rtp-3/H2O-delta-02.inp
-rw-r--r--        1282 2019-12-23 21:11 tests/QS/regtest-rtp-3/wfn_mix_loc_mark-1.inp
-rw-r--r--        1388 2019-12-23 21:11 tests/QS/regtest-rtp-3/H2O-delta-04.inp
-rw-r--r--        1623 2019-12-23 21:11 tests/QS/regtest-rtp-3/H2O_rtp_dbcsr_gemm.inp
-rw-r--r--        1391 2019-12-23 21:11 tests/QS/regtest-rtp-3/TEST_FILES
-rw-r--r--        1649 2019-12-23 21:11 tests/QS/regtest-rtp-3/wfn_mix_loc-0.inp
-rw-r--r--        2062 2019-12-23 21:11 tests/QS/regtest-rtp-3/H2O_excit_emd.inp
-rw-r--r--        2009 2019-12-23 21:11 tests/QS/regtest-rtp-3/wfn_mix_loc-1.inp
-rw-r--r--        1410 2019-12-23 21:11 tests/QS/regtest-rtp-3/H2O-delta-03.inp
-rw-r--r--          34 2019-12-23 21:11 tests/QS/regtest-rtp-3/TEST_FILES_RESET
-rw-r--r--        1614 2019-12-23 21:11 tests/QS/regtest-rtp-3/wfn_mix_1.inp
-rw-r--r--        1665 2019-12-23 21:11 tests/QS/regtest-rtp-3/wfn_mix_0.inp
-rw-r--r--        1664 2019-12-23 21:11 tests/QS/regtest-rtp-3/wfn_mix_2.inp
-rw-r--r--        1724 2019-12-23 21:11 tests/QS/regtest-rtp-3/wfn_mix_loc_mark-0.inp
-rw-r--r--        1214 2019-12-23 21:11 tests/QS/regtest-rtp-3/H2O_added_mos_emd.inp
-rw-r--r--        1409 2019-12-23 21:11 tests/QS/regtest-rtp-3/H2O-delta-01.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-gpw-6-2/
-rw-r--r--        1391 2019-12-23 21:11 tests/QS/regtest-gpw-6-2/si8_noort_broy_wc_jacobi_all.inp
-rw-r--r--        1384 2019-12-23 21:11 tests/QS/regtest-gpw-6-2/si8_lsd_broy_stm.inp
-rw-r--r--        1369 2019-12-23 21:11 tests/QS/regtest-gpw-6-2/si8_lsd_broy_wc_ene.inp
-rw-r--r--         700 2019-12-23 21:11 tests/QS/regtest-gpw-6-2/TEST_FILES
-rw-r--r--        1585 2019-12-23 21:11 tests/QS/regtest-gpw-6-2/si8_noort_broy_wc_jacobi_ene1.inp
-rw-r--r--        1422 2019-12-23 21:11 tests/QS/regtest-gpw-6-2/si8_noort_broy_wc_direct_ene.inp
-rw-r--r--        1398 2019-12-23 21:11 tests/QS/regtest-gpw-6-2/si8_lsd_broy_wc.inp
-rw-r--r--           0 2019-12-23 21:11 tests/QS/regtest-gpw-6-2/TEST_FILES_RESET
-rw-r--r--        1425 2019-12-23 21:11 tests/QS/regtest-gpw-6-2/si8_noort_broy_wc_jacobi_ene2.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-gpw-6-3/
-rw-r--r--        1483 2019-12-23 21:11 tests/QS/regtest-gpw-6-3/si8_lsd_broy_wc_list_rst.inp
-rw-r--r--        1353 2019-12-23 21:11 tests/QS/regtest-gpw-6-3/si8_lsd_broy_fm0.2.inp
-rw-r--r--         700 2019-12-23 21:11 tests/QS/regtest-gpw-6-3/TEST_FILES
-rw-r--r--        1496 2019-12-23 21:11 tests/QS/regtest-gpw-6-3/c8_pmix.inp
-rw-r--r--          71 2019-12-23 21:11 tests/QS/regtest-gpw-6-3/TEST_FILES_RESET
-rw-r--r--        1502 2019-12-23 21:11 tests/QS/regtest-gpw-6-3/c8_pmix_gapw.inp
-rw-r--r--        1446 2019-12-23 21:11 tests/QS/regtest-gpw-6-3/si8_lsd_broy_wc_rst.inp
-rw-r--r--        1496 2019-12-23 21:11 tests/QS/regtest-gpw-6-3/c8_kerker.inp
-rw-r--r--        1428 2019-12-23 21:11 tests/QS/regtest-gpw-6-3/si8_lsd_broy_wc_list.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-kp-2/
-rw-r--r--        1432 2019-12-23 21:11 tests/QS/regtest-kp-2/ccn3.inp
-rw-r--r--        1964 2019-12-23 21:11 tests/QS/regtest-kp-2/C_band1.inp
-rw-r--r--        1427 2019-12-23 21:11 tests/QS/regtest-kp-2/ccn1.inp
-rw-r--r--        1202 2019-12-23 21:11 tests/QS/regtest-kp-2/Ar_2.inp
-rw-r--r--        1757 2019-12-23 21:11 tests/QS/regtest-kp-2/cc2_lri.inp
-rw-r--r--        1815 2019-12-23 21:11 tests/QS/regtest-kp-2/TEST_FILES
-rw-r--r--        1492 2019-12-23 21:11 tests/QS/regtest-kp-2/cc2.inp
-rw-r--r--        1606 2019-12-23 21:11 tests/QS/regtest-kp-2/ccn4.inp
-rw-r--r--        3228 2019-12-23 21:11 tests/QS/regtest-kp-2/Al_1_4.inp
-rw-r--r--        1606 2019-12-23 21:11 tests/QS/regtest-kp-2/ccn2.inp
-rw-r--r--        1487 2019-12-23 21:11 tests/QS/regtest-kp-2/cc1.inp
-rw-r--r--        1640 2019-12-23 21:11 tests/QS/regtest-kp-2/C_bs.inp
-rw-r--r--          76 2019-12-23 21:11 tests/QS/regtest-kp-2/TEST_FILES_RESET
-rw-r--r--        1467 2019-12-23 21:11 tests/QS/regtest-kp-2/H_sym.inp
-rw-r--r--        1203 2019-12-23 21:11 tests/QS/regtest-kp-2/Ar_3.inp
-rw-r--r--        1329 2019-12-23 21:11 tests/QS/regtest-kp-2/Ar_1.inp
-rw-r--r--        1513 2019-12-23 21:11 tests/QS/regtest-kp-2/C_band3.inp
-rw-r--r--        1717 2019-12-23 21:11 tests/QS/regtest-kp-2/C_band2.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-gpw-3/
-rw-r--r--        1262 2019-12-23 21:11 tests/QS/regtest-gpw-3/H2O-solv2.inp
-rw-r--r--        1032 2019-12-23 21:11 tests/QS/regtest-gpw-3/NO2-mulliken.inp
-rw-r--r--         826 2019-12-23 21:11 tests/QS/regtest-gpw-3/O2-UKS-GPW-relax_multip.inp
-rw-r--r--        1088 2019-12-23 21:11 tests/QS/regtest-gpw-3/O2-ROKS.inp
-rw-r--r--        1889 2019-12-23 21:11 tests/QS/regtest-gpw-3/OH-H2O-bsse.inp
-rw-r--r--         924 2019-12-23 21:11 tests/QS/regtest-gpw-3/rsgrid-dist-2.inp
-rw-r--r--         690 2019-12-23 21:11 tests/QS/regtest-gpw-3/CN.inp
-rw-r--r--        1302 2019-12-23 21:11 tests/QS/regtest-gpw-3/ghost_overlap.inp
-rw-r--r--        1525 2019-12-23 21:11 tests/QS/regtest-gpw-3/ghost_overlap_vdw.inp
-rw-r--r--        1113 2019-12-23 21:11 tests/QS/regtest-gpw-3/He2H-bloechl-md.inp
-rw-r--r--         940 2019-12-23 21:11 tests/QS/regtest-gpw-3/O2-UKS-OTdiag-relax_multip.inp
-rw-r--r--        1432 2019-12-23 21:11 tests/QS/regtest-gpw-3/N-ROKS.inp
-rw-r--r--         992 2019-12-23 21:11 tests/QS/regtest-gpw-3/rsgrid-dist-1.inp
-rw-r--r--        1091 2019-12-23 21:11 tests/QS/regtest-gpw-3/dynamics-2.inp
-rw-r--r--         904 2019-12-23 21:11 tests/QS/regtest-gpw-3/H+.TI.inp
-rw-r--r--        4881 2019-12-23 21:11 tests/QS/regtest-gpw-3/TEST_FILES
-rw-r--r--        1061 2019-12-23 21:11 tests/QS/regtest-gpw-3/He2H-.inp
-rw-r--r--        1527 2019-12-23 21:11 tests/QS/regtest-gpw-3/3H2O_bsse.inp
-rw-r--r--        1112 2019-12-23 21:11 tests/QS/regtest-gpw-3/H2O-langevin-1.inp
-rw-r--r--        1390 2019-12-23 21:11 tests/QS/regtest-gpw-3/2H2O_bsse_r.inp
-rw-r--r--        1069 2019-12-23 21:11 tests/QS/regtest-gpw-3/H2O-ref-1.inp
-rw-r--r--         935 2019-12-23 21:11 tests/QS/regtest-gpw-3/FAKE_POTENTIAL
-rw-r--r--        1560 2019-12-23 21:11 tests/QS/regtest-gpw-3/3H2O_bsse_multi_LIST.inp
-rw-r--r--        1275 2019-12-23 21:11 tests/QS/regtest-gpw-3/H2O-UKS-GPW-relax_multip.inp
-rw-r--r--        1061 2019-12-23 21:11 tests/QS/regtest-gpw-3/H2O-ata.inp
-rw-r--r--       15226 2019-12-23 21:11 tests/QS/regtest-gpw-3/TEST_FILES_RESET
-rw-r--r--        1068 2019-12-23 21:11 tests/QS/regtest-gpw-3/He2H-bloechl.inp
-rw-r--r--         966 2019-12-23 21:11 tests/QS/regtest-gpw-3/H+-bloechl.inp
-rw-r--r--        1199 2019-12-23 21:11 tests/QS/regtest-gpw-3/H+solv1.inp
-rw-r--r--        1292 2019-12-23 21:11 tests/QS/regtest-gpw-3/2H2O_bsse.inp
-rw-r--r--         903 2019-12-23 21:11 tests/QS/regtest-gpw-3/H2O-xc_none.inp
-rw-r--r--        1119 2019-12-23 21:11 tests/QS/regtest-gpw-3/H2O-bloechl.inp
-rw-r--r--        1277 2019-12-23 21:11 tests/QS/regtest-gpw-3/H2O-solv.inp
-rw-r--r--        1097 2019-12-23 21:11 tests/QS/regtest-gpw-3/H2O-bloechl-restraint.inp
-rw-r--r--        1106 2019-12-23 21:11 tests/QS/regtest-gpw-3/dynamics.inp
-rw-r--r--        1122 2019-12-23 21:11 tests/QS/regtest-gpw-3/rsgrid-dist-3.inp
-rw-r--r--        1837 2019-12-23 21:11 tests/QS/regtest-gpw-3/CH3OH.inp
-rw-r--r--         901 2019-12-23 21:11 tests/QS/regtest-gpw-3/H+.inp
-rw-r--r--        1094 2019-12-23 21:11 tests/QS/regtest-gpw-3/H-ROKS.inp
-rw-r--r--        1071 2019-12-23 21:11 tests/QS/regtest-gpw-3/H2O-ref-2.inp
-rw-r--r--         739 2019-12-23 21:11 tests/QS/regtest-gpw-3/CN-lowdin.inp
-rw-r--r--        1051 2019-12-23 21:11 tests/QS/regtest-gpw-3/H2O-langevin-2.inp
-rw-r--r--        1097 2019-12-23 21:11 tests/QS/regtest-gpw-3/H2O-bloechl-Spl.inp
-rw-r--r--        1030 2019-12-23 21:11 tests/QS/regtest-gpw-3/NO2-lowdin.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-mp2-1/
-rw-r--r--        1205 2019-12-23 21:11 tests/QS/regtest-mp2-1/Li.inp
-rw-r--r--         203 2019-12-23 21:11 tests/QS/regtest-mp2-1/TEST_FILES
-rw-r--r--           0 2019-12-23 21:11 tests/QS/regtest-mp2-1/TEST_FILES_RESET
-rw-r--r--        1385 2019-12-23 21:11 tests/QS/regtest-mp2-1/H2O-01.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-sto/
-rw-r--r--         431 2019-12-23 21:11 tests/QS/regtest-sto/TEST_FILES
-rw-r--r--           2 2019-12-23 21:11 tests/QS/regtest-sto/TEST_FILES_RESET
-rw-r--r--         895 2019-12-23 21:11 tests/QS/regtest-sto/H2O_t1.inp
-rw-r--r--         556 2019-12-23 21:11 tests/QS/regtest-sto/BASIS_STO
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-hybrid-1/
-rw-r--r--        1414 2019-12-23 21:11 tests/QS/regtest-hybrid-1/H2O-hybrid-b3lyp.inp
-rw-r--r--         581 2019-12-23 21:11 tests/QS/regtest-hybrid-1/TEST_FILES
-rw-r--r--           0 2019-12-23 21:11 tests/QS/regtest-hybrid-1/TEST_FILES_RESET
-rw-r--r--        1226 2019-12-23 21:11 tests/QS/regtest-hybrid-1/H2O-hybrid-bhandhlyp.inp
-rw-r--r--        1221 2019-12-23 21:11 tests/QS/regtest-hybrid-1/H2O-hybrid-bhandh.inp
-rw-r--r--        1180 2019-12-23 21:11 tests/QS/regtest-hybrid-1/H2O-hybrid-pbe0.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-dm-ls-scf-3/
-rw-r--r--        1772 2019-12-23 21:11 tests/QS/regtest-dm-ls-scf-3/H2_curvy-2.inp
-rw-r--r--        6946 2019-12-23 21:11 tests/QS/regtest-dm-ls-scf-3/H2O-chebyshev-01.inp
-rw-r--r--        1695 2019-12-23 21:11 tests/QS/regtest-dm-ls-scf-3/H2O-dipole.inp
-rw-r--r--        6936 2019-12-23 21:11 tests/QS/regtest-dm-ls-scf-3/H2O-32-dftb-trs4-dyn.inp
-rw-r--r--        1859 2019-12-23 21:11 tests/QS/regtest-dm-ls-scf-3/H2_curvy-3.inp
-rw-r--r--         881 2019-12-23 21:11 tests/QS/regtest-dm-ls-scf-3/C_TRS4.inp
-rw-r--r--        6924 2019-12-23 21:11 tests/QS/regtest-dm-ls-scf-3/H2O-dftb-tc2-2.inp
-rw-r--r--        1886 2019-12-23 21:11 tests/QS/regtest-dm-ls-scf-3/TEST_FILES
-rw-r--r--        1820 2019-12-23 21:11 tests/QS/regtest-dm-ls-scf-3/H2O-ewindow-01.inp
-rw-r--r--        2182 2019-12-23 21:11 tests/QS/regtest-dm-ls-scf-3/H2O-dft-ecube.inp
-rw-r--r--        6896 2019-12-23 21:11 tests/QS/regtest-dm-ls-scf-3/H2O-32-dftb-ls-7.inp
-rw-r--r--        1449 2019-12-23 21:11 tests/QS/regtest-dm-ls-scf-3/ch4_DIIS-TRS4.inp
-rw-r--r--        1918 2019-12-23 21:11 tests/QS/regtest-dm-ls-scf-3/H2O-restart-read.inp
-rw-r--r--         754 2019-12-23 21:11 tests/QS/regtest-dm-ls-scf-3/TEST_FILES_RESET
-rw-r--r--        1947 2019-12-23 21:11 tests/QS/regtest-dm-ls-scf-3/H2O-restart-read-curvy.inp
-rw-r--r--        1506 2019-12-23 21:11 tests/QS/regtest-dm-ls-scf-3/cho_DIIS-TRS4.inp
-rw-r--r--        6924 2019-12-23 21:11 tests/QS/regtest-dm-ls-scf-3/H2O-dftb-tc2-1.inp
-rw-r--r--        1769 2019-12-23 21:11 tests/QS/regtest-dm-ls-scf-3/H2_curvy-1.inp
-rw-r--r--        6896 2019-12-23 21:11 tests/QS/regtest-dm-ls-scf-3/H2O-32-dftb-ls-8.inp
-rw-r--r--        1822 2019-12-23 21:11 tests/QS/regtest-dm-ls-scf-3/H2O-curvy-prop.inp
-rw-r--r--        1919 2019-12-23 21:11 tests/QS/regtest-dm-ls-scf-3/H2O-restart-write.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-gapw-3/
-rw-r--r--        2046 2019-12-23 21:11 tests/QS/regtest-gapw-3/CO_xes_core0.5.inp
-rw-r--r--        2233 2019-12-23 21:11 tests/QS/regtest-gapw-3/CO_xastpxhh_loclist.inp
-rw-r--r--         939 2019-12-23 21:11 tests/QS/regtest-gapw-3/TEST_FILES
-rw-r--r--        2049 2019-12-23 21:11 tests/QS/regtest-gapw-3/CO_xes_core1homo0.inp
-rw-r--r--        5548 2019-12-23 21:11 tests/QS/regtest-gapw-3/TEST_FILES_RESET
-rw-r--r--        2157 2019-12-23 21:11 tests/QS/regtest-gapw-3/CO_xastpxhh.inp
-rw-r--r--        2032 2019-12-23 21:11 tests/QS/regtest-gapw-3/CO_xastpval.inp
-rw-r--r--        1558 2019-12-23 21:11 tests/QS/regtest-gapw-3/CO.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-nmr-uks-1/
-rw-r--r--         921 2019-12-23 21:11 tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-12.inp
-rw-r--r--         850 2019-12-23 21:11 tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-8.inp
-rw-r--r--         959 2019-12-23 21:11 tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-1.inp
-rw-r--r--        1503 2019-12-23 21:11 tests/QS/regtest-nmr-uks-1/TEST_FILES
-rw-r--r--        1068 2019-12-23 21:11 tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-4.inp
-rw-r--r--         850 2019-12-23 21:11 tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-5.inp
-rw-r--r--         850 2019-12-23 21:11 tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-6.inp
-rw-r--r--         922 2019-12-23 21:11 tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-2.inp
-rw-r--r--         847 2019-12-23 21:11 tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-9.inp
-rw-r--r--       12081 2019-12-23 21:11 tests/QS/regtest-nmr-uks-1/TEST_FILES_RESET
-rw-r--r--         923 2019-12-23 21:11 tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-11.inp
-rw-r--r--         917 2019-12-23 21:11 tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-10.inp
-rw-r--r--         844 2019-12-23 21:11 tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-7.inp
-rw-r--r--         919 2019-12-23 21:11 tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-3.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-gpw-4/
-rw-r--r--        1628 2019-12-23 21:11 tests/QS/regtest-gpw-4/qm-subsys.pdb
-rw-r--r--         977 2019-12-23 21:11 tests/QS/regtest-gpw-4/h2o-diag-sub.inp
-rw-r--r--         773 2019-12-23 21:11 tests/QS/regtest-gpw-4/H2-geo-2.inp
-rw-r--r--        2002 2019-12-23 21:11 tests/QS/regtest-gpw-4/2H2O_meta_welltemp.inp
-rw-r--r--        1882 2019-12-23 21:11 tests/QS/regtest-gpw-4/C2H4-meta.inp
-rw-r--r--         931 2019-12-23 21:11 tests/QS/regtest-gpw-4/H2O-debug-2.inp
-rw-r--r--         920 2019-12-23 21:11 tests/QS/regtest-gpw-4/h2o-diag.inp
-rw-r--r--        1150 2019-12-23 21:11 tests/QS/regtest-gpw-4/H2O-debug-6.inp
-rw-r--r--        5591 2019-12-23 21:11 tests/QS/regtest-gpw-4/TEST_FILES
-rw-r--r--        1029 2019-12-23 21:11 tests/QS/regtest-gpw-4/H.inp
-rw-r--r--        1181 2019-12-23 21:11 tests/QS/regtest-gpw-4/cell-2.inp
-rw-r--r--        1824 2019-12-23 21:11 tests/QS/regtest-gpw-4/H2O-meta_g.inp
-rw-r--r--        1142 2019-12-23 21:11 tests/QS/regtest-gpw-4/H2O-debug-5.inp
-rw-r--r--         819 2019-12-23 21:11 tests/QS/regtest-gpw-4/H2O-6.inp
-rw-r--r--        1049 2019-12-23 21:11 tests/QS/regtest-gpw-4/H2O-9.inp
-rw-r--r--         888 2019-12-23 21:11 tests/QS/regtest-gpw-4/NO2-EFG-1.inp
-rw-r--r--        1170 2019-12-23 21:11 tests/QS/regtest-gpw-4/H2O+SC.inp
-rw-r--r--        1130 2019-12-23 21:11 tests/QS/regtest-gpw-4/basis_none_1.inp
-rw-r--r--        1017 2019-12-23 21:11 tests/QS/regtest-gpw-4/H2O-7.inp
-rw-r--r--       16578 2019-12-23 21:11 tests/QS/regtest-gpw-4/TEST_FILES_RESET
-rw-r--r--        1457 2019-12-23 21:11 tests/QS/regtest-gpw-4/H2O-analytic_vee.inp
-rw-r--r--        1197 2019-12-23 21:11 tests/QS/regtest-gpw-4/H2O-debug-7.inp
-rw-r--r--         865 2019-12-23 21:11 tests/QS/regtest-gpw-4/H2-geo-4.inp
-rw-r--r--         980 2019-12-23 21:11 tests/QS/regtest-gpw-4/H2O_wavelet_free.inp
-rw-r--r--         959 2019-12-23 21:11 tests/QS/regtest-gpw-4/H-extpot.inp
-rw-r--r--         838 2019-12-23 21:11 tests/QS/regtest-gpw-4/H2O-debug-1.inp
-rw-r--r--        1494 2019-12-23 21:11 tests/QS/regtest-gpw-4/H2O-8.inp
-rw-r--r--         949 2019-12-23 21:11 tests/QS/regtest-gpw-4/h2o-otdiag-lsd.inp
-rw-r--r--        1219 2019-12-23 21:11 tests/QS/regtest-gpw-4/N_notfixedMM.inp
-rw-r--r--        1047 2019-12-23 21:11 tests/QS/regtest-gpw-4/H2O_wavelet_XZ.inp
-rw-r--r--        1344 2019-12-23 21:11 tests/QS/regtest-gpw-4/H2O-read_cube.inp
-rw-r--r--         929 2019-12-23 21:11 tests/QS/regtest-gpw-4/H2O-debug-3.inp
-rw-r--r--        1195 2019-12-23 21:11 tests/QS/regtest-gpw-4/h2o-otdiag.inp
-rw-r--r--         772 2019-12-23 21:11 tests/QS/regtest-gpw-4/H2-geo-1.inp
-rw-r--r--        2580 2019-12-23 21:11 tests/QS/regtest-gpw-4/H2O-meta_hydro.inp
-rw-r--r--         872 2019-12-23 21:11 tests/QS/regtest-gpw-4/H2-geo-5.inp
-rw-r--r--        1586 2019-12-23 21:11 tests/QS/regtest-gpw-4/test-pdb.inp
-rw-r--r--        1117 2019-12-23 21:11 tests/QS/regtest-gpw-4/cell-1.inp
-rw-r--r--        1117 2019-12-23 21:11 tests/QS/regtest-gpw-4/H2O-gapw.inp
-rw-r--r--        1293 2019-12-23 21:11 tests/QS/regtest-gpw-4/H2O-debug-4.inp
-rw-r--r--        1145 2019-12-23 21:11 tests/QS/regtest-gpw-4/basis_none_2.inp
-rw-r--r--        1130 2019-12-23 21:11 tests/QS/regtest-gpw-4/spin_restraint.inp
-rw-r--r--        1253 2019-12-23 21:11 tests/QS/regtest-gpw-4/N.inp
-rw-r--r--         912 2019-12-23 21:11 tests/QS/regtest-gpw-4/Cu.inp
-rw-r--r--         920 2019-12-23 21:11 tests/QS/regtest-gpw-4/H2O-5.inp
-rw-r--r--        1044 2019-12-23 21:11 tests/QS/regtest-gpw-4/H2O_wavelet_free2.inp
-rw-r--r--        1073 2019-12-23 21:11 tests/QS/regtest-gpw-4/H2O-extpot.inp
-rw-r--r--        1578 2019-12-23 21:11 tests/QS/regtest-gpw-4/He3_multi_ddapc.inp
-rw-r--r--         770 2019-12-23 21:11 tests/QS/regtest-gpw-4/H2-geo-3.inp
-rw-r--r--        1995 2019-12-23 21:11 tests/QS/regtest-gpw-4/ND3_meta_welltemp.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-ot-1/
-rw-r--r--        1153 2019-12-23 21:11 tests/QS/regtest-ot-1/H2O-OT-ASPC-2.inp
-rw-r--r--         697 2019-12-23 21:11 tests/QS/regtest-ot-1/Ar-20.inp
-rw-r--r--         754 2019-12-23 21:11 tests/QS/regtest-ot-1/Ar-15.inp
-rw-r--r--        1098 2019-12-23 21:11 tests/QS/regtest-ot-1/H2O-OT-ASPC-1.inp
-rw-r--r--        1113 2019-12-23 21:11 tests/QS/regtest-ot-1/H2O-OT-3.inp
-rw-r--r--         806 2019-12-23 21:11 tests/QS/regtest-ot-1/Ar-17.inp
-rw-r--r--         936 2019-12-23 21:11 tests/QS/regtest-ot-1/H2O-10.inp
-rw-r--r--        1069 2019-12-23 21:11 tests/QS/regtest-ot-1/H2O-broyden-2.inp
-rw-r--r--        1086 2019-12-23 21:11 tests/QS/regtest-ot-1/H2O-print.inp
-rw-r--r--        3935 2019-12-23 21:11 tests/QS/regtest-ot-1/TEST_FILES
-rw-r--r--        1315 2019-12-23 21:11 tests/QS/regtest-ot-1/H2O-OT-ASPC-4.inp
-rw-r--r--         946 2019-12-23 21:11 tests/QS/regtest-ot-1/H2O.inp
-rw-r--r--        1010 2019-12-23 21:11 tests/QS/regtest-ot-1/H2O-OT-1.inp
-rw-r--r--         929 2019-12-23 21:11 tests/QS/regtest-ot-1/H2O-OT-5.inp
-rw-r--r--         701 2019-12-23 21:11 tests/QS/regtest-ot-1/H2-2.inp
-rw-r--r--         936 2019-12-23 21:11 tests/QS/regtest-ot-1/H2O-9.inp
-rw-r--r--         754 2019-12-23 21:11 tests/QS/regtest-ot-1/Ar-19.inp
-rw-r--r--         789 2019-12-23 21:11 tests/QS/regtest-ot-1/Ar-21.inp
-rw-r--r--        1230 2019-12-23 21:11 tests/QS/regtest-ot-1/H2O-OT-4.inp
-rw-r--r--         863 2019-12-23 21:11 tests/QS/regtest-ot-1/H2O-7.inp
-rw-r--r--        7251 2019-12-23 21:11 tests/QS/regtest-ot-1/TEST_FILES_RESET
-rw-r--r--        1389 2019-12-23 21:11 tests/QS/regtest-ot-1/H2O-OT-ASPC-6.inp
-rw-r--r--        1605 2019-12-23 21:11 tests/QS/regtest-ot-1/H2O-OT-ASPC-5.inp
-rw-r--r--         957 2019-12-23 21:11 tests/QS/regtest-ot-1/H2O-broyden-1.inp
-rw-r--r--         961 2019-12-23 21:11 tests/QS/regtest-ot-1/H2O-8.inp
-rw-r--r--        1158 2019-12-23 21:11 tests/QS/regtest-ot-1/H2O-OT-ASPC-3.inp
-rw-r--r--         701 2019-12-23 21:11 tests/QS/regtest-ot-1/H2-1.inp
-rw-r--r--         701 2019-12-23 21:11 tests/QS/regtest-ot-1/H2-3.inp
-rw-r--r--        1136 2019-12-23 21:11 tests/QS/regtest-ot-1/H2O-inverse_up.inp
-rw-r--r--        1991 2019-12-23 21:11 tests/QS/regtest-ot-1/H2O-bs_input.inp
-rw-r--r--        1038 2019-12-23 21:11 tests/QS/regtest-ot-1/H2O-OT-2.inp
-rw-r--r--        1193 2019-12-23 21:11 tests/QS/regtest-ot-1/H2O-magnetic.inp
-rw-r--r--         697 2019-12-23 21:11 tests/QS/regtest-ot-1/Ar-14.inp
-rw-r--r--         697 2019-12-23 21:11 tests/QS/regtest-ot-1/Ar-18.inp
-rw-r--r--        1035 2019-12-23 21:11 tests/QS/regtest-ot-1/H2O-OT-6.inp
-rw-r--r--         697 2019-12-23 21:11 tests/QS/regtest-ot-1/Ar-16.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-properties/
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-properties/resp/
-rw-r--r--        1838 2019-12-23 21:11 tests/QS/regtest-properties/resp/CH3OH_periodic.inp
-rw-r--r--         883 2019-12-23 21:11 tests/QS/regtest-properties/resp/TEST_FILES
-rw-r--r--        1330 2019-12-23 21:11 tests/QS/regtest-properties/resp/graphite.inp
-rw-r--r--         206 2019-12-23 21:11 tests/QS/regtest-properties/resp/TEST_FILES_RESET
-rw-r--r--        1720 2019-12-23 21:11 tests/QS/regtest-properties/resp/CH3OH_periodic_repeat.inp
-rw-r--r--        1837 2019-12-23 21:11 tests/QS/regtest-properties/resp/CH3OH_nonperiodic.inp
-rw-r--r--        1355 2019-12-23 21:11 tests/QS/regtest-properties/resp/graphite_REPEAT.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-kp-1/
-rw-r--r--        1206 2019-12-23 21:11 tests/QS/regtest-kp-1/TEST_FILES
-rw-r--r--        1531 2019-12-23 21:11 tests/QS/regtest-kp-1/c_gapw.inp
-rw-r--r--        1420 2019-12-23 21:11 tests/QS/regtest-kp-1/c_1.inp
-rw-r--r--        1420 2019-12-23 21:11 tests/QS/regtest-kp-1/c_2.inp
-rw-r--r--        1690 2019-12-23 21:11 tests/QS/regtest-kp-1/cn_1.inp
-rw-r--r--         158 2019-12-23 21:11 tests/QS/regtest-kp-1/TEST_FILES_RESET
-rw-r--r--        1426 2019-12-23 21:11 tests/QS/regtest-kp-1/c_6.inp
-rw-r--r--        1420 2019-12-23 21:11 tests/QS/regtest-kp-1/c_3.inp
-rw-r--r--        1536 2019-12-23 21:11 tests/QS/regtest-kp-1/c_gapwxc.inp
-rw-r--r--        1419 2019-12-23 21:11 tests/QS/regtest-kp-1/c_4.inp
-rw-r--r--        1425 2019-12-23 21:11 tests/QS/regtest-kp-1/c_5.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-fftw/
-rw-r--r--        1612 2019-12-23 21:11 tests/QS/regtest-fftw/H2-big-1.inp
-rw-r--r--         104 2019-12-23 21:11 tests/QS/regtest-fftw/TEST_FILES
-rw-r--r--           0 2019-12-23 21:11 tests/QS/regtest-fftw/TEST_FILES_RESET
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-sym-4/
-rw-r--r--         739 2019-12-23 21:11 tests/QS/regtest-sym-4/c_5_AsGa.inp
-rw-r--r--         774 2019-12-23 21:11 tests/QS/regtest-sym-4/c_5_CdTe.inp
-rw-r--r--        1936 2019-12-23 21:11 tests/QS/regtest-sym-4/c_5_Pu.inp
-rw-r--r--        1978 2019-12-23 21:11 tests/QS/regtest-sym-4/c_5_GeS2.inp
-rw-r--r--         788 2019-12-23 21:11 tests/QS/regtest-sym-4/c_32_diamond.inp
-rw-r--r--        1167 2019-12-23 21:11 tests/QS/regtest-sym-4/c_32_bcristobalite.inp
-rw-r--r--        2747 2019-12-23 21:11 tests/QS/regtest-sym-4/c_32_hferrite54.inp
-rw-r--r--         854 2019-12-23 21:11 tests/QS/regtest-sym-4/c_3_Te.inp
-rw-r--r--         867 2019-12-23 21:11 tests/QS/regtest-sym-4/c_5_CuO.inp
-rw-r--r--        1725 2019-12-23 21:11 tests/QS/regtest-sym-4/c_5_B2Pd5.inp
-rw-r--r--        7159 2019-12-23 21:11 tests/QS/regtest-sym-4/c_5_P84.inp
-rw-r--r--        1897 2019-12-23 21:11 tests/QS/regtest-sym-4/c_7_cubane.inp
-rw-r--r--        1251 2019-12-23 21:11 tests/QS/regtest-sym-4/c_5_AlCl3.inp
-rw-r--r--        4992 2019-12-23 21:11 tests/QS/regtest-sym-4/c_32_Ga4Ni3.inp
-rw-r--r--        5638 2019-12-23 21:11 tests/QS/regtest-sym-4/c_5_aSe.inp
-rw-r--r--        2817 2019-12-23 21:11 tests/QS/regtest-sym-4/c_32_F3W3C.inp
-rw-r--r--        1397 2019-12-23 21:11 tests/QS/regtest-sym-4/c_7_FeTiO3.inp
-rw-r--r--        1254 2019-12-23 21:11 tests/QS/regtest-sym-4/c_32_Ca7Ge.inp
-rw-r--r--         984 2019-12-23 21:11 tests/QS/regtest-sym-4/c_32_La2O3.inp
-rw-r--r--         739 2019-12-23 21:11 tests/QS/regtest-sym-4/c_5_O2.inp
-rw-r--r--        3710 2019-12-23 21:11 tests/QS/regtest-sym-4/TEST_FILES
-rw-r--r--        1659 2019-12-23 21:11 tests/QS/regtest-sym-4/c_32_UB12.inp
-rw-r--r--        1735 2019-12-23 21:11 tests/QS/regtest-sym-4/c_32_spinel.inp
-rw-r--r--        1557 2019-12-23 21:11 tests/QS/regtest-sym-4/c_5_ZrO2.inp
-rw-r--r--        4223 2019-12-23 21:11 tests/QS/regtest-sym-4/c_32_Si46.inp
-rw-r--r--        3439 2019-12-23 21:11 tests/QS/regtest-sym-4/c_32_BaHg11.inp
-rw-r--r--        1303 2019-12-23 21:11 tests/QS/regtest-sym-4/c_7_AgZn.inp
-rw-r--r--        1876 2019-12-23 21:11 tests/QS/regtest-sym-4/c_5_AsCu3S4.inp
-rw-r--r--        2714 2019-12-23 21:11 tests/QS/regtest-sym-4/c_32_Sb2Tl7.inp
-rw-r--r--         763 2019-12-23 21:11 tests/QS/regtest-sym-4/c_32_CsCl.inp
-rw-r--r--        1094 2019-12-23 21:11 tests/QS/regtest-sym-4/c_5_HgBr2.inp
-rw-r--r--        1249 2019-12-23 21:11 tests/QS/regtest-sym-4/c_7_BiI3.inp
-rw-r--r--        2503 2019-12-23 21:11 tests/QS/regtest-sym-4/c_32_NiTi2.inp
-rw-r--r--        1265 2019-12-23 21:11 tests/QS/regtest-sym-4/c_32_hferrite16.inp
-rw-r--r--        1252 2019-12-23 21:11 tests/QS/regtest-sym-4/c_32_Cr3Si.inp
-rw-r--r--        2546 2019-12-23 21:11 tests/QS/regtest-sym-4/c_5_AuTe2.inp
-rw-r--r--        1188 2019-12-23 21:11 tests/QS/regtest-sym-4/c_5_Au5Mn2.inp
-rw-r--r--           0 2019-12-23 21:11 tests/QS/regtest-sym-4/TEST_FILES_RESET
-rw-r--r--        1106 2019-12-23 21:11 tests/QS/regtest-sym-4/c_32_Cu2Mg.inp
-rw-r--r--        2747 2019-12-23 21:11 tests/QS/regtest-sym-4/c_32_causterite.inp
-rw-r--r--        1886 2019-12-23 21:11 tests/QS/regtest-sym-4/c_32_ferrite.inp
-rw-r--r--         886 2019-12-23 21:11 tests/QS/regtest-sym-4/c_5_NiTi.inp
-rw-r--r--        3119 2019-12-23 21:11 tests/QS/regtest-sym-4/c_5_AsK3S4.inp
-rw-r--r--        1533 2019-12-23 21:11 tests/QS/regtest-sym-4/c_32_Ca33Ge.inp
-rw-r--r--        1889 2019-12-23 21:11 tests/QS/regtest-sym-4/c_32_hausterite.inp
-rw-r--r--        2199 2019-12-23 21:11 tests/QS/regtest-sym-4/c_5_FeCaSi2O6.inp
-rw-r--r--        1249 2019-12-23 21:11 tests/QS/regtest-sym-4/c_8_AlF3.inp
-rw-r--r--        3135 2019-12-23 21:11 tests/QS/regtest-sym-4/c_32_cferrite.inp
-rw-r--r--         936 2019-12-23 21:11 tests/QS/regtest-sym-4/c_32_Cu3Au.inp
-rw-r--r--         705 2019-12-23 21:11 tests/QS/regtest-sym-4/c_32_bcc.inp
-rw-r--r--         763 2019-12-23 21:11 tests/QS/regtest-sym-4/c_32_NaCl.inp
-rw-r--r--        2885 2019-12-23 21:11 tests/QS/regtest-sym-4/c_32_Cr23C6.inp
-rw-r--r--        1004 2019-12-23 21:11 tests/QS/regtest-sym-4/c_4_PbZrO3.inp
-rw-r--r--        3112 2019-12-23 21:11 tests/QS/regtest-sym-4/c_5_bSe.inp
-rw-r--r--        2650 2019-12-23 21:11 tests/QS/regtest-sym-4/c_7_PdAl.inp
-rw-r--r--        1144 2019-12-23 21:11 tests/QS/regtest-sym-4/c_32_Pt3O4.inp
-rw-r--r--        1138 2019-12-23 21:11 tests/QS/regtest-sym-4/c_32_B6Cu.inp
-rw-r--r--        1571 2019-12-23 21:11 tests/QS/regtest-sym-4/c_5_AgAuTe4.inp
-rw-r--r--         870 2019-12-23 21:11 tests/QS/regtest-sym-4/c_32_fluorite.inp
-rw-r--r--        1406 2019-12-23 21:11 tests/QS/regtest-sym-4/c_5_KClO3.inp
-rw-r--r--         959 2019-12-23 21:11 tests/QS/regtest-sym-4/c_5_CeNiC2.inp
-rw-r--r--        1559 2019-12-23 21:11 tests/QS/regtest-sym-4/c_5_PdSn2.inp
-rw-r--r--        1065 2019-12-23 21:11 tests/QS/regtest-sym-4/c_32_NbO.inp
-rw-r--r--        3288 2019-12-23 21:11 tests/QS/regtest-sym-4/c_32_Si34.inp
-rw-r--r--        3136 2019-12-23 21:11 tests/QS/regtest-sym-4/c_32_austerite.inp
-rw-r--r--         718 2019-12-23 21:11 tests/QS/regtest-sym-4/c_32_fcc.inp
-rw-r--r--         917 2019-12-23 21:11 tests/QS/regtest-sym-4/c_32_Heusler.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-dft-vdw-corr-3/
-rw-r--r--        1243 2019-12-23 21:11 tests/QS/regtest-dft-vdw-corr-3/argon09.inp
-rw-r--r--        1602 2019-12-23 21:11 tests/QS/regtest-dft-vdw-corr-3/argon07.inp
-rw-r--r--        1513 2019-12-23 21:11 tests/QS/regtest-dft-vdw-corr-3/TEST_FILES
-rw-r--r--        1259 2019-12-23 21:11 tests/QS/regtest-dft-vdw-corr-3/argon14.inp
-rw-r--r--         965 2019-12-23 21:11 tests/QS/regtest-dft-vdw-corr-3/argon-beef.inp
-rw-r--r--        1316 2019-12-23 21:11 tests/QS/regtest-dft-vdw-corr-3/argon10.inp
-rw-r--r--        1135 2019-12-23 21:11 tests/QS/regtest-dft-vdw-corr-3/argon13.inp
-rw-r--r--        2675 2019-12-23 21:11 tests/QS/regtest-dft-vdw-corr-3/dftd3bj_t2.inp
-rw-r--r--        1179 2019-12-23 21:11 tests/QS/regtest-dft-vdw-corr-3/dftd3bj_t3.inp
-rw-r--r--          80 2019-12-23 21:11 tests/QS/regtest-dft-vdw-corr-3/TEST_FILES_RESET
-rw-r--r--        1176 2019-12-23 21:11 tests/QS/regtest-dft-vdw-corr-3/argon05.inp
-rw-r--r--        1556 2019-12-23 21:11 tests/QS/regtest-dft-vdw-corr-3/argon12.inp
-rw-r--r--        1515 2019-12-23 21:11 tests/QS/regtest-dft-vdw-corr-3/dftd3bj_t1.inp
-rw-r--r--        1561 2019-12-23 21:11 tests/QS/regtest-dft-vdw-corr-3/dftd3bj_t4.inp
-rw-r--r--        1524 2019-12-23 21:11 tests/QS/regtest-dft-vdw-corr-3/argon11.inp
-rw-r--r--        1136 2019-12-23 21:11 tests/QS/regtest-dft-vdw-corr-3/argon06.inp
-rw-r--r--        1466 2019-12-23 21:11 tests/QS/regtest-dft-vdw-corr-3/argon08.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-admm-dm/
-rw-r--r--        1902 2019-12-23 21:11 tests/QS/regtest-admm-dm/2H2O-BLOCKED-NONE_DM.inp
-rw-r--r--        1646 2019-12-23 21:11 tests/QS/regtest-admm-dm/CH4-BP-NONE_DM.inp
-rw-r--r--         878 2019-12-23 21:11 tests/QS/regtest-admm-dm/TEST_FILES
-rw-r--r--        1654 2019-12-23 21:11 tests/QS/regtest-admm-dm/CH4-BP-NONE_DM_OT_OFF.inp
-rw-r--r--        1636 2019-12-23 21:11 tests/QS/regtest-admm-dm/CH3-BP-McWeeny.inp
-rw-r--r--        1578 2019-12-23 21:11 tests/QS/regtest-admm-dm/H2+-BLOCKED-NONE_DM.inp
-rw-r--r--           0 2019-12-23 21:11 tests/QS/regtest-admm-dm/TEST_FILES_RESET
-rw-r--r--        1649 2019-12-23 21:11 tests/QS/regtest-admm-dm/CH3-BP-NONE_DM_OT_OFF.inp
-rw-r--r--        1641 2019-12-23 21:11 tests/QS/regtest-admm-dm/CH3-BP-NONE_DM.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-p-efield/
-rw-r--r--        1165 2019-12-23 21:11 tests/QS/regtest-p-efield/HF-field-gopt.inp
-rw-r--r--        1191 2019-12-23 21:11 tests/QS/regtest-p-efield/HF-dfield-gopt.inp
-rw-r--r--        1156 2019-12-23 21:11 tests/QS/regtest-p-efield/HF-loc-field-gopt.inp
-rw-r--r--        1208 2019-12-23 21:11 tests/QS/regtest-p-efield/HF-field-debug.inp
-rw-r--r--        1605 2019-12-23 21:11 tests/QS/regtest-p-efield/TEST_FILES
-rw-r--r--        1231 2019-12-23 21:11 tests/QS/regtest-p-efield/HF-loc-field-debug.inp
-rw-r--r--        1220 2019-12-23 21:11 tests/QS/regtest-p-efield/HF-dfield-debug.inp
-rw-r--r--        1104 2019-12-23 21:11 tests/QS/regtest-p-efield/HF-loc-field.inp
-rw-r--r--        1134 2019-12-23 21:11 tests/QS/regtest-p-efield/H2O-field-gopt.inp
-rw-r--r--        1140 2019-12-23 21:11 tests/QS/regtest-p-efield/HF-dfield.inp
-rw-r--r--        1083 2019-12-23 21:11 tests/QS/regtest-p-efield/H2O-field-lsd.inp
-rw-r--r--         931 2019-12-23 21:11 tests/QS/regtest-p-efield/TEST_FILES_RESET
-rw-r--r--        1113 2019-12-23 21:11 tests/QS/regtest-p-efield/HF-field.inp
-rw-r--r--        1146 2019-12-23 21:11 tests/QS/regtest-p-efield/H2O-field-gopt-lsd.inp
-rw-r--r--        1071 2019-12-23 21:11 tests/QS/regtest-p-efield/H2O-field.inp
-rw-r--r--        1248 2019-12-23 21:11 tests/QS/regtest-p-efield/HF-dfilter-debug.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-mp2-3/
-rw-r--r--         203 2019-12-23 21:11 tests/QS/regtest-mp2-3/TEST_FILES
-rw-r--r--          87 2019-12-23 21:11 tests/QS/regtest-mp2-3/TEST_FILES_RESET
-rw-r--r--        1555 2019-12-23 21:11 tests/QS/regtest-mp2-3/CH3_GPW.inp
-rw-r--r--         143 2019-12-23 21:11 tests/QS/regtest-mp2-3/CH3.xyz
-rw-r--r--        1592 2019-12-23 21:11 tests/QS/regtest-mp2-3/H2O-03.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-ri-rpa-axk/
-rw-r--r--        1825 2019-12-23 21:11 tests/QS/regtest-ri-rpa-axk/RPA_AXK_H2O_svd.inp
-rw-r--r--         207 2019-12-23 21:11 tests/QS/regtest-ri-rpa-axk/TEST_FILES
-rw-r--r--         137 2019-12-23 21:11 tests/QS/regtest-ri-rpa-axk/H2O_gas.xyz
-rw-r--r--          91 2019-12-23 21:11 tests/QS/regtest-ri-rpa-axk/TEST_FILES_RESET
-rw-r--r--        1783 2019-12-23 21:11 tests/QS/regtest-ri-rpa-axk/RPA_AXK_H2O.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-nmr-4/
-rw-r--r--        1439 2019-12-23 21:11 tests/QS/regtest-nmr-4/h2o-no2-selected-states-2.inp
-rw-r--r--        1158 2019-12-23 21:11 tests/QS/regtest-nmr-4/ch4-gapw-restart-1.inp
-rw-r--r--        1298 2019-12-23 21:11 tests/QS/regtest-nmr-4/w2_3-selected-states-1.inp
-rw-r--r--        1079 2019-12-23 21:11 tests/QS/regtest-nmr-4/h2o-gapw-1.inp
-rw-r--r--        1602 2019-12-23 21:11 tests/QS/regtest-nmr-4/TEST_FILES
-rw-r--r--        1041 2019-12-23 21:11 tests/QS/regtest-nmr-4/o2-gapw-uks-1.inp
-rw-r--r--         964 2019-12-23 21:11 tests/QS/regtest-nmr-4/he-gapw-no-soft-1.inp
-rw-r--r--        1059 2019-12-23 21:11 tests/QS/regtest-nmr-4/o2-gapw-uks-restart-1.inp
-rw-r--r--        1146 2019-12-23 21:11 tests/QS/regtest-nmr-4/ch4-gapw-1.inp
-rw-r--r--        1151 2019-12-23 21:11 tests/QS/regtest-nmr-4/c2h2_list-1.inp
-rw-r--r--        6918 2019-12-23 21:11 tests/QS/regtest-nmr-4/TEST_FILES_RESET
-rw-r--r--        1424 2019-12-23 21:11 tests/QS/regtest-nmr-4/h2o-no2-selected-states-1.inp
-rw-r--r--         930 2019-12-23 21:11 tests/QS/regtest-nmr-4/he-gapw-1.inp
-rw-r--r--        1122 2019-12-23 21:11 tests/QS/regtest-nmr-4/no_list-1.inp
-rw-r--r--        1299 2019-12-23 21:11 tests/QS/regtest-nmr-4/w2_3-selected-states-2.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-spin-spin-1/
-rw-r--r--        1127 2019-12-23 21:11 tests/QS/regtest-spin-spin-1/ch4-gapw-issc-pso-1.inp
-rw-r--r--         867 2019-12-23 21:11 tests/QS/regtest-spin-spin-1/TEST_FILES
-rw-r--r--        1174 2019-12-23 21:11 tests/QS/regtest-spin-spin-1/nh3-issc-op-1.inp
-rw-r--r--        1158 2019-12-23 21:11 tests/QS/regtest-spin-spin-1/ch4-gapw-issc-2.inp
-rw-r--r--        2185 2019-12-23 21:11 tests/QS/regtest-spin-spin-1/TEST_FILES_RESET
-rw-r--r--        1084 2019-12-23 21:11 tests/QS/regtest-spin-spin-1/no-gapw-issc-1.inp
-rw-r--r--        1192 2019-12-23 21:11 tests/QS/regtest-spin-spin-1/ch4-gapw-issc-1.inp
-rw-r--r--        1407 2019-12-23 21:11 tests/QS/regtest-spin-spin-1/he-polar-1.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-tddfpt-2/
-rw-r--r--        1597 2019-12-23 21:11 tests/QS/regtest-tddfpt-2/ch2o_pbe0_rks_t_tddfpt.inp
-rw-r--r--        1849 2019-12-23 21:11 tests/QS/regtest-tddfpt-2/ch2o_pbe0_rks_s_tddfpt_admm.inp
-rw-r--r--        1411 2019-12-23 21:11 tests/QS/regtest-tddfpt-2/ch2o_pbe_rks_t_tddfpt.inp
-rw-r--r--        2214 2019-12-23 21:11 tests/QS/regtest-tddfpt-2/TEST_FILES
-rw-r--r--        1503 2019-12-23 21:11 tests/QS/regtest-tddfpt-2/ch2o_pbe0_rks_s_tddfpt.inp
-rw-r--r--        1384 2019-12-23 21:11 tests/QS/regtest-tddfpt-2/ch2o_pbe_rks_s_tddfpt.inp
-rw-r--r--           0 2019-12-23 21:11 tests/QS/regtest-tddfpt-2/TEST_FILES_RESET
-rw-r--r--        1897 2019-12-23 21:11 tests/QS/regtest-tddfpt-2/ch2o_pbe0_rks_s_tddfpt_admm2.inp
-rw-r--r--        1238 2019-12-23 21:11 tests/QS/regtest-tddfpt-2/no_pbe_uks_d_tddfpt.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-almo-md/
-rw-r--r--        1950 2019-12-23 21:11 tests/QS/regtest-almo-md/almo-md-wannier.inp
-rw-r--r--         599 2019-12-23 21:11 tests/QS/regtest-almo-md/TEST_FILES
-rw-r--r--        1709 2019-12-23 21:11 tests/QS/regtest-almo-md/xalmo-scf-md.inp
-rw-r--r--        1341 2019-12-23 21:11 tests/QS/regtest-almo-md/almo-md-no-aspc.inp
-rw-r--r--           2 2019-12-23 21:11 tests/QS/regtest-almo-md/TEST_FILES_RESET
-rw-r--r--        1336 2019-12-23 21:11 tests/QS/regtest-almo-md/almo-md.inp
-rw-r--r--        1672 2019-12-23 21:11 tests/QS/regtest-almo-md/almo-md-full-scf.inp
-rw-r--r--        1680 2019-12-23 21:11 tests/QS/regtest-almo-md/almo-md-full-x-then-scf.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-dm-ls-scf-1/
-rw-r--r--        1574 2019-12-23 21:11 tests/QS/regtest-dm-ls-scf-1/H2-big-3.inp
-rw-r--r--        1570 2019-12-23 21:11 tests/QS/regtest-dm-ls-scf-1/H2-big-7.inp
-rw-r--r--        6874 2019-12-23 21:11 tests/QS/regtest-dm-ls-scf-1/H2O-32-dftb-ls-3.inp
-rw-r--r--        1635 2019-12-23 21:11 tests/QS/regtest-dm-ls-scf-1/H2-big-1.inp
-rw-r--r--        7175 2019-12-23 21:11 tests/QS/regtest-dm-ls-scf-1/H2O-32-se-ls-2.inp
-rw-r--r--        1569 2019-12-23 21:11 tests/QS/regtest-dm-ls-scf-1/H2-big-2.inp
-rw-r--r--        1688 2019-12-23 21:11 tests/QS/regtest-dm-ls-scf-1/TEST_FILES
-rw-r--r--        6838 2019-12-23 21:11 tests/QS/regtest-dm-ls-scf-1/H2O-32-dftb-ls-2.inp
-rw-r--r--        1597 2019-12-23 21:11 tests/QS/regtest-dm-ls-scf-1/H2-big-10.inp
-rw-r--r--        1572 2019-12-23 21:11 tests/QS/regtest-dm-ls-scf-1/H2-big-5.inp
-rw-r--r--         588 2019-12-23 21:11 tests/QS/regtest-dm-ls-scf-1/TEST_FILES_RESET
-rw-r--r--        1574 2019-12-23 21:11 tests/QS/regtest-dm-ls-scf-1/H2-big-4.inp
-rw-r--r--        6914 2019-12-23 21:11 tests/QS/regtest-dm-ls-scf-1/H2O-32-dftb-ls-2-2.inp
-rw-r--r--        1572 2019-12-23 21:11 tests/QS/regtest-dm-ls-scf-1/H2-big-8.inp
-rw-r--r--        1573 2019-12-23 21:11 tests/QS/regtest-dm-ls-scf-1/H2-big-6.inp
-rw-r--r--        1567 2019-12-23 21:11 tests/QS/regtest-dm-ls-scf-1/H2-big-11.inp
-rw-r--r--        1615 2019-12-23 21:11 tests/QS/regtest-dm-ls-scf-1/H2-big-nimages.inp
-rw-r--r--        1583 2019-12-23 21:11 tests/QS/regtest-dm-ls-scf-1/H2-big-12.inp
-rw-r--r--        1573 2019-12-23 21:11 tests/QS/regtest-dm-ls-scf-1/H2-big-9.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/sample_xyz/
-rw-r--r--         645 2019-12-23 21:11 tests/QS/sample_xyz/Au12-cage.xyz
-rw-r--r--         541 2019-12-23 21:11 tests/QS/sample_xyz/ch4-ch4-in.xyz
-rw-r--r--         413 2019-12-23 21:11 tests/QS/sample_xyz/Au13-ico.xyz
-rw-r--r--         346 2019-12-23 21:11 tests/QS/sample_xyz/Cu2Cl6_45.xyz
-rw-r--r--         350 2019-12-23 21:11 tests/QS/sample_xyz/Cu2Cl6_45_b.xyz
-rw-r--r--         381 2019-12-23 21:11 tests/QS/sample_xyz/SI_8.xyz
-rw-r--r--         373 2019-12-23 21:11 tests/QS/sample_xyz/C_8.xyz
-rw-r--r--         645 2019-12-23 21:11 tests/QS/sample_xyz/Au12-planar.xyz
-rw-r--r--         850 2019-12-23 21:11 tests/QS/sample_xyz/Au12.xyz
-rw-r--r--         380 2019-12-23 21:11 tests/QS/sample_xyz/si7c.xyz
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-ps-implicit-2-3/
-rw-r--r--        3339 2019-12-23 21:11 tests/QS/regtest-ps-implicit-2-3/H2O_mixed_periodic_cylindrical.inp
-rw-r--r--         203 2019-12-23 21:11 tests/QS/regtest-ps-implicit-2-3/TEST_FILES
-rw-r--r--        3198 2019-12-23 21:11 tests/QS/regtest-ps-implicit-2-3/H2O_mixed_periodic_cuboidal.inp
-rw-r--r--         595 2019-12-23 21:11 tests/QS/regtest-ps-implicit-2-3/TEST_FILES_RESET
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-chi-1/
-rw-r--r--         711 2019-12-23 21:11 tests/QS/regtest-chi-1/TEST_FILES
-rw-r--r--        1018 2019-12-23 21:11 tests/QS/regtest-chi-1/H2O-chi-gpw-1.inp
-rw-r--r--         884 2019-12-23 21:11 tests/QS/regtest-chi-1/O2-uks-chi-gpw-1.inp
-rw-r--r--        3237 2019-12-23 21:11 tests/QS/regtest-chi-1/TEST_FILES_RESET
-rw-r--r--         884 2019-12-23 21:11 tests/QS/regtest-chi-1/O2-uks-chi-gpw-2.inp
-rw-r--r--        1018 2019-12-23 21:11 tests/QS/regtest-chi-1/H2O-chi-gpw-2.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-ri-laplace-mp2-cubic/
-rw-r--r--        1670 2019-12-23 21:11 tests/QS/regtest-ri-laplace-mp2-cubic/RI_laplace_cubic_MP2_CH3.inp
-rw-r--r--         320 2019-12-23 21:11 tests/QS/regtest-ri-laplace-mp2-cubic/TEST_FILES
-rw-r--r--        1712 2019-12-23 21:11 tests/QS/regtest-ri-laplace-mp2-cubic/RI_laplace_cubic_MP2_CH3_svd.inp
-rw-r--r--        1669 2019-12-23 21:11 tests/QS/regtest-ri-laplace-mp2-cubic/RI_laplace_cubic_MP2_H2O.inp
-rw-r--r--         137 2019-12-23 21:11 tests/QS/regtest-ri-laplace-mp2-cubic/H2O_gas.xyz
-rw-r--r--          82 2019-12-23 21:11 tests/QS/regtest-ri-laplace-mp2-cubic/TEST_FILES_RESET
-rw-r--r--         143 2019-12-23 21:11 tests/QS/regtest-ri-laplace-mp2-cubic/CH3.xyz
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-nmr-6/
-rw-r--r--        1125 2019-12-23 21:11 tests/QS/regtest-nmr-6/ch4-gapw-4.inp
-rw-r--r--        1229 2019-12-23 21:11 tests/QS/regtest-nmr-6/ch4-gapw-1-distributed.inp
-rw-r--r--        1075 2019-12-23 21:11 tests/QS/regtest-nmr-6/no-gapw-1-replicated.inp
-rw-r--r--         901 2019-12-23 21:11 tests/QS/regtest-nmr-6/w2.psf
-rw-r--r--        1027 2019-12-23 21:11 tests/QS/regtest-nmr-6/no-gapw-2.inp
-rw-r--r--        1077 2019-12-23 21:11 tests/QS/regtest-nmr-6/no-gapw-1-distributed.inp
-rw-r--r--         968 2019-12-23 21:11 tests/QS/regtest-nmr-6/h2-gapw-1.inp
-rw-r--r--        1105 2019-12-23 21:11 tests/QS/regtest-nmr-6/ch4-gapw-3.inp
-rw-r--r--        1025 2019-12-23 21:11 tests/QS/regtest-nmr-6/no-gapw-3.inp
-rw-r--r--        2493 2019-12-23 21:11 tests/QS/regtest-nmr-6/TEST_FILES
-rw-r--r--        1227 2019-12-23 21:11 tests/QS/regtest-nmr-6/ch4-gapw-1-replicated.inp
-rw-r--r--         477 2019-12-23 21:11 tests/QS/regtest-nmr-6/w2.pdb
-rw-r--r--        1032 2019-12-23 21:11 tests/QS/regtest-nmr-6/no-gapw-1.inp
-rw-r--r--        1107 2019-12-23 21:11 tests/QS/regtest-nmr-6/ch4-gapw-2.inp
-rw-r--r--        1045 2019-12-23 21:11 tests/QS/regtest-nmr-6/no-gapw-4.inp
-rw-r--r--        1111 2019-12-23 21:11 tests/QS/regtest-nmr-6/ch4-gapw-1.inp
-rw-r--r--       14527 2019-12-23 21:11 tests/QS/regtest-nmr-6/TEST_FILES_RESET
-rw-r--r--        2440 2019-12-23 21:11 tests/QS/regtest-nmr-6/w2_qmmm-2.inp
-rw-r--r--        1088 2019-12-23 21:11 tests/QS/regtest-nmr-6/ch3p-gapw-1.inp
-rw-r--r--        2443 2019-12-23 21:11 tests/QS/regtest-nmr-6/w2_qmmm-1.inp
-rw-r--r--        1194 2019-12-23 21:11 tests/QS/regtest-nmr-6/ch4-gapw-5.inp
-rw-r--r--        2493 2019-12-23 21:11 tests/QS/regtest-nmr-6/w2_qmmm-3.inp
-rw-r--r--        1203 2019-12-23 21:11 tests/QS/regtest-nmr-6/ch4-gapw-gpw-1.inp
-rw-r--r--        1144 2019-12-23 21:11 tests/QS/regtest-nmr-6/no-gapw-gpw-1.inp
-rw-r--r--        1089 2019-12-23 21:11 tests/QS/regtest-nmr-6/ch3m-gapw-1.inp
-rw-r--r--        1090 2019-12-23 21:11 tests/QS/regtest-nmr-6/no-gapw-5.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-ri-rpa-rse/
-rw-r--r--         215 2019-12-23 21:11 tests/QS/regtest-ri-rpa-rse/TEST_FILES
-rw-r--r--          93 2019-12-23 21:11 tests/QS/regtest-ri-rpa-rse/H2.xyz
-rw-r--r--        1778 2019-12-23 21:11 tests/QS/regtest-ri-rpa-rse/RI_RPA_RSE_H2_minus.inp
-rw-r--r--        1844 2019-12-23 21:11 tests/QS/regtest-ri-rpa-rse/Cubic_RPA_RSE_H2.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-cdft-hirshfeld/
-rw-r--r--         384 2019-12-23 21:11 tests/QS/regtest-cdft-hirshfeld/subsys.inc
-rw-r--r--         968 2019-12-23 21:11 tests/QS/regtest-cdft-hirshfeld/HeH-cdft-1.inp
-rw-r--r--         977 2019-12-23 21:11 tests/QS/regtest-cdft-hirshfeld/TEST_FILES
-rw-r--r--         967 2019-12-23 21:11 tests/QS/regtest-cdft-hirshfeld/HeH-cdft-3.inp
-rw-r--r--          79 2019-12-23 21:11 tests/QS/regtest-cdft-hirshfeld/HeH.xyz
-rw-r--r--         496 2019-12-23 21:11 tests/QS/regtest-cdft-hirshfeld/H-noconstraint.inp
-rw-r--r--          41 2019-12-23 21:11 tests/QS/regtest-cdft-hirshfeld/H.xyz
-rw-r--r--         966 2019-12-23 21:11 tests/QS/regtest-cdft-hirshfeld/HeH-cdft-4.inp
-rw-r--r--        1657 2019-12-23 21:11 tests/QS/regtest-cdft-hirshfeld/dft-common-params.inc
-rw-r--r--          41 2019-12-23 21:11 tests/QS/regtest-cdft-hirshfeld/He.xyz
-rw-r--r--         499 2019-12-23 21:11 tests/QS/regtest-cdft-hirshfeld/He+-noconstraint.inp
-rw-r--r--        1570 2019-12-23 21:11 tests/QS/regtest-cdft-hirshfeld/hirshfeld_qs.inc
-rw-r--r--          32 2019-12-23 21:11 tests/QS/regtest-cdft-hirshfeld/TEST_FILES_RESET
-rw-r--r--         528 2019-12-23 21:11 tests/QS/regtest-cdft-hirshfeld/HeH-noconstraint.inp
-rw-r--r--         969 2019-12-23 21:11 tests/QS/regtest-cdft-hirshfeld/HeH-cdft-2.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-ri-mp2/
-rw-r--r--        1749 2019-12-23 21:11 tests/QS/regtest-ri-mp2/opt_basis_O_ext_init.inp
-rw-r--r--        1838 2019-12-23 21:11 tests/QS/regtest-ri-mp2/RI_MP2_H2O_MME.inp
-rw-r--r--        1646 2019-12-23 21:11 tests/QS/regtest-ri-mp2/RI_MP2_CH3.inp
-rw-r--r--         896 2019-12-23 21:11 tests/QS/regtest-ri-mp2/TEST_FILES
-rw-r--r--        1695 2019-12-23 21:11 tests/QS/regtest-ri-mp2/RI_MP2_H2O_svd.inp
-rw-r--r--        1609 2019-12-23 21:11 tests/QS/regtest-ri-mp2/RI_MP2_CH3_auto.inp
-rw-r--r--        1652 2019-12-23 21:11 tests/QS/regtest-ri-mp2/RI_MP2_H2O.inp
-rw-r--r--        1870 2019-12-23 21:11 tests/QS/regtest-ri-mp2/RI_MP2_H2O_NONORTHO_MME.inp
-rw-r--r--         137 2019-12-23 21:11 tests/QS/regtest-ri-mp2/H2O_gas.xyz
-rw-r--r--          67 2019-12-23 21:11 tests/QS/regtest-ri-mp2/TEST_FILES_RESET
-rw-r--r--        1748 2019-12-23 21:11 tests/QS/regtest-ri-mp2/opt_basis_O_num_func.inp
-rw-r--r--         143 2019-12-23 21:11 tests/QS/regtest-ri-mp2/CH3.xyz
-rw-r--r--        1743 2019-12-23 21:11 tests/QS/regtest-ri-mp2/opt_basis_O_auto_gen.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-linearscaling/
-rw-r--r--         570 2019-12-23 21:11 tests/QS/regtest-linearscaling/TEST_FILES
-rw-r--r--        1219 2019-12-23 21:11 tests/QS/regtest-linearscaling/w3-filter.inp
-rw-r--r--         296 2019-12-23 21:11 tests/QS/regtest-linearscaling/TEST_FILES_RESET
-rw-r--r--        1421 2019-12-23 21:11 tests/QS/regtest-linearscaling/w3-filter-2.inp
-rw-r--r--        1206 2019-12-23 21:11 tests/QS/regtest-linearscaling/test-shrt.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-negf/
-rw-r--r--         411 2019-12-23 21:11 tests/QS/regtest-negf/TEST_FILES
-rw-r--r--           0 2019-12-23 21:11 tests/QS/regtest-negf/TEST_FILES_RESET
-rw-r--r--        7141 2019-12-23 21:11 tests/QS/regtest-negf/li_chain.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-optbas/
-rw-r--r--         941 2019-12-23 21:11 tests/QS/regtest-optbas/H2O-ref.inp
-rw-r--r--        2395 2019-12-23 21:11 tests/QS/regtest-optbas/opt-1.inp
-rw-r--r--         225 2019-12-23 21:11 tests/QS/regtest-optbas/TEST_FILES
-rw-r--r--          88 2019-12-23 21:11 tests/QS/regtest-optbas/TEST_FILES_RESET
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-hybrid-2/
-rw-r--r--        1223 2019-12-23 21:11 tests/QS/regtest-hybrid-2/CH3-hybrid-handh-lsd.inp
-rw-r--r--        1524 2019-12-23 21:11 tests/QS/regtest-hybrid-2/CH3-hybrid-b3lyp-lsd-g03.inp
-rw-r--r--        1290 2019-12-23 21:11 tests/QS/regtest-hybrid-2/NE-hybrid-HSE03-lda.inp
-rw-r--r--        1227 2019-12-23 21:11 tests/QS/regtest-hybrid-2/CH3-hybrid-handhlyp-lsd.inp
-rw-r--r--         698 2019-12-23 21:11 tests/QS/regtest-hybrid-2/TEST_FILES
-rw-r--r--           0 2019-12-23 21:11 tests/QS/regtest-hybrid-2/TEST_FILES_RESET
-rw-r--r--        1241 2019-12-23 21:11 tests/QS/regtest-hybrid-2/NE-hybrid-HSE06-lda.inp
-rw-r--r--        1192 2019-12-23 21:11 tests/QS/regtest-hybrid-2/CH3-hybrid-pbe0-lsd.inp
-rw-r--r--        1410 2019-12-23 21:11 tests/QS/regtest-hybrid-2/H2O-hybrid-b3lyp-g03.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-rtp-2/
-rw-r--r--        1422 2019-12-23 21:11 tests/QS/regtest-rtp-2/H2-emd_CN.inp
-rw-r--r--        1592 2019-12-23 21:11 tests/QS/regtest-rtp-2/H2-emd_ETRS_ARNOLDI.inp
-rw-r--r--        1557 2019-12-23 21:11 tests/QS/regtest-rtp-2/H2-emd-efield-custom.inp
-rw-r--r--        1483 2019-12-23 21:11 tests/QS/regtest-rtp-2/H2-emd_restart-1.inp
-rw-r--r--        1628 2019-12-23 21:11 tests/QS/regtest-rtp-2/H2-emd-efield-ramp.inp
-rw-r--r--        1490 2019-12-23 21:11 tests/QS/regtest-rtp-2/TEST_FILES
-rw-r--r--        1421 2019-12-23 21:11 tests/QS/regtest-rtp-2/H2-rtp_restart-1.inp
-rw-r--r--        1443 2019-12-23 21:11 tests/QS/regtest-rtp-2/H2-rtp_ETRS_ARNOLDI.inp
-rw-r--r--        1498 2019-12-23 21:11 tests/QS/regtest-rtp-2/H2-rtp_restart.inp
-rw-r--r--          73 2019-12-23 21:11 tests/QS/regtest-rtp-2/TEST_FILES_RESET
-rw-r--r--        1582 2019-12-23 21:11 tests/QS/regtest-rtp-2/H2-emd-efield.inp
-rw-r--r--        1381 2019-12-23 21:11 tests/QS/regtest-rtp-2/H2-rtp_CN.inp
-rw-r--r--          37 2019-12-23 21:11 tests/QS/regtest-rtp-2/field.txt
-rw-r--r--        1576 2019-12-23 21:11 tests/QS/regtest-rtp-2/H2-rtp-efield.inp
-rw-r--r--        1410 2019-12-23 21:11 tests/QS/regtest-rtp-2/H2-rtp_ETRS_PADE.inp
-rw-r--r--        1577 2019-12-23 21:11 tests/QS/regtest-rtp-2/H2-emd_EM.inp
-rw-r--r--        1409 2019-12-23 21:11 tests/QS/regtest-rtp-2/H2-emd_ETRS_PADE.inp
-rw-r--r--        1502 2019-12-23 21:11 tests/QS/regtest-rtp-2/H2-emd_restart.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-mom-2/
-rw-r--r--        1284 2019-12-23 21:11 tests/QS/regtest-mom-2/h2o_pbe0_admm-none_mom_t2.inp
-rw-r--r--        1276 2019-12-23 21:11 tests/QS/regtest-mom-2/TEST_FILES
-rw-r--r--        1284 2019-12-23 21:11 tests/QS/regtest-mom-2/h2o_pbe0_admm-none_mom_s1.inp
-rw-r--r--        1197 2019-12-23 21:11 tests/QS/regtest-mom-2/h2o_pbe0_admm-none_t1.inp
-rw-r--r--        1093 2019-12-23 21:11 tests/QS/regtest-mom-2/h2o_pbe0_admm-none_gs.inp
-rw-r--r--           0 2019-12-23 21:11 tests/QS/regtest-mom-2/TEST_FILES_RESET
-rw-r--r--        1284 2019-12-23 21:11 tests/QS/regtest-mom-2/h2o_pbe0_admm-none_mom_s2.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-hybrid-4/
-rw-r--r--        1516 2019-12-23 21:11 tests/QS/regtest-hybrid-4/CH4-PBE0_TC.inp
-rw-r--r--        1604 2019-12-23 21:11 tests/QS/regtest-hybrid-4/CH3-PBE0_TC_LRC.inp
-rw-r--r--        1511 2019-12-23 21:11 tests/QS/regtest-hybrid-4/CH3-PBE0_TC.inp
-rw-r--r--        1603 2019-12-23 21:11 tests/QS/regtest-hybrid-4/wB97X-V.inp
-rw-r--r--         854 2019-12-23 21:11 tests/QS/regtest-hybrid-4/TEST_FILES
-rw-r--r--        1344 2019-12-23 21:11 tests/QS/regtest-hybrid-4/Ne-periodic-shortrange.inp
-rw-r--r--         285 2019-12-23 21:11 tests/QS/regtest-hybrid-4/farming-1.inp
-rw-r--r--          74 2019-12-23 21:11 tests/QS/regtest-hybrid-4/TEST_FILES_RESET
-rw-r--r--        1225 2019-12-23 21:11 tests/QS/regtest-hybrid-4/H2_PW_HFX.inp
-rw-r--r--        1444 2019-12-23 21:11 tests/QS/regtest-hybrid-4/Ne_hybrid-rcam-b3lyp_tc.inp
-rw-r--r--        1491 2019-12-23 21:11 tests/QS/regtest-hybrid-4/fast.inp
-rw-r--r--        1609 2019-12-23 21:11 tests/QS/regtest-hybrid-4/CH4-PBE0_TC_LRC.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-ps-implicit-1-3/
-rw-r--r--        3010 2019-12-23 21:11 tests/QS/regtest-ps-implicit-1-3/Ar_mixed_aa_planar.inp
-rw-r--r--        2775 2019-12-23 21:11 tests/QS/regtest-ps-implicit-1-3/Ar_spatial_dep_dielec.inp
-rw-r--r--        3217 2019-12-23 21:11 tests/QS/regtest-ps-implicit-1-3/Ar_mixed_aa_planar-osc-field.inp
-rw-r--r--         500 2019-12-23 21:11 tests/QS/regtest-ps-implicit-1-3/TEST_FILES
-rw-r--r--        1063 2019-12-23 21:11 tests/QS/regtest-ps-implicit-1-3/TEST_FILES_RESET
-rw-r--r--        2725 2019-12-23 21:11 tests/QS/regtest-ps-implicit-1-3/Ar_mixed_aa_planar-ns_cell.inp
-rw-r--r--        3028 2019-12-23 21:11 tests/QS/regtest-ps-implicit-1-3/Ar_mixed_planar.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-mp2-4/
-rw-r--r--        1469 2019-12-23 21:11 tests/QS/regtest-mp2-4/H2O_NO_HFX.inp
-rw-r--r--        1972 2019-12-23 21:11 tests/QS/regtest-mp2-4/H2O_ADMM_MP2.inp
-rw-r--r--         203 2019-12-23 21:11 tests/QS/regtest-mp2-4/TEST_FILES
-rw-r--r--         139 2019-12-23 21:11 tests/QS/regtest-mp2-4/TEST_FILES_RESET
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-dft-vdw-corr-2/
-rw-r--r--         710 2019-12-23 21:11 tests/QS/regtest-dft-vdw-corr-2/argon-vdW-DF1-C09.inp
-rw-r--r--         706 2019-12-23 21:11 tests/QS/regtest-dft-vdw-corr-2/argon-vdW-DF2.inp
-rw-r--r--         712 2019-12-23 21:11 tests/QS/regtest-dft-vdw-corr-2/argon-vdW-DF-optB88.inp
-rw-r--r--        1339 2019-12-23 21:11 tests/QS/regtest-dft-vdw-corr-2/dftd3_t14.inp
-rw-r--r--        1370 2019-12-23 21:11 tests/QS/regtest-dft-vdw-corr-2/dftd3_t10.inp
-rw-r--r--         708 2019-12-23 21:11 tests/QS/regtest-dft-vdw-corr-2/argon-vdW-DF-cx.inp
-rw-r--r--        1890 2019-12-23 21:11 tests/QS/regtest-dft-vdw-corr-2/TEST_FILES
-rw-r--r--         712 2019-12-23 21:11 tests/QS/regtest-dft-vdw-corr-2/argon-vdW-DF-optPBE.inp
-rw-r--r--        1479 2019-12-23 21:11 tests/QS/regtest-dft-vdw-corr-2/dftd3_t6.inp
-rw-r--r--        2658 2019-12-23 21:11 tests/QS/regtest-dft-vdw-corr-2/dftd3_t4.inp
-rw-r--r--        1111 2019-12-23 21:11 tests/QS/regtest-dft-vdw-corr-2/dftd3_t8.inp
-rw-r--r--           0 2019-12-23 21:11 tests/QS/regtest-dft-vdw-corr-2/TEST_FILES_RESET
-rw-r--r--        1276 2019-12-23 21:11 tests/QS/regtest-dft-vdw-corr-2/dftd3_t12.inp
-rw-r--r--        1008 2019-12-23 21:11 tests/QS/regtest-dft-vdw-corr-2/dftd3_t5.inp
-rw-r--r--         671 2019-12-23 21:11 tests/QS/regtest-dft-vdw-corr-2/argon-vdW-DF-cx0p.inp
-rw-r--r--        1557 2019-12-23 21:11 tests/QS/regtest-dft-vdw-corr-2/dftd3_t11.inp
-rw-r--r--        1358 2019-12-23 21:11 tests/QS/regtest-dft-vdw-corr-2/dftd3_t13.inp
-rw-r--r--         706 2019-12-23 21:11 tests/QS/regtest-dft-vdw-corr-2/argon-vdW-DF1.inp
-rw-r--r--         711 2019-12-23 21:11 tests/QS/regtest-dft-vdw-corr-2/argon-vdW-DF2-b86r.inp
-rw-r--r--        1185 2019-12-23 21:11 tests/QS/regtest-dft-vdw-corr-2/dftd3_t9.inp
-rw-r--r--        1478 2019-12-23 21:11 tests/QS/regtest-dft-vdw-corr-2/dftd3_t7.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-sym-5/
-rw-r--r--         463 2019-12-23 21:11 tests/QS/regtest-sym-5/G_Dinfh.inp
-rw-r--r--         527 2019-12-23 21:11 tests/QS/regtest-sym-5/G_D3h.inp
-rw-r--r--         874 2019-12-23 21:11 tests/QS/regtest-sym-5/c_8_gSe.inp
-rw-r--r--         841 2019-12-23 21:11 tests/QS/regtest-sym-5/G_C8h.inp
-rw-r--r--        1419 2019-12-23 21:11 tests/QS/regtest-sym-5/G_Th.inp
-rw-r--r--         557 2019-12-23 21:11 tests/QS/regtest-sym-5/G_D6h.inp
-rw-r--r--        1059 2019-12-23 21:11 tests/QS/regtest-sym-5/c_9_NiS.inp
-rw-r--r--         510 2019-12-23 21:11 tests/QS/regtest-sym-5/G_C2.inp
-rw-r--r--         679 2019-12-23 21:11 tests/QS/regtest-sym-5/G_Td.inp
-rw-r--r--         785 2019-12-23 21:11 tests/QS/regtest-sym-5/G_D7.inp
-rw-r--r--        1337 2019-12-23 21:11 tests/QS/regtest-sym-5/c_8_Fe2P.inp
-rw-r--r--        3913 2019-12-23 21:11 tests/QS/regtest-sym-5/G_I.inp
-rw-r--r--         795 2019-12-23 21:11 tests/QS/regtest-sym-5/G_S8.inp
-rw-r--r--        1310 2019-12-23 21:11 tests/QS/regtest-sym-5/c_8_aquartz.inp
-rw-r--r--         787 2019-12-23 21:11 tests/QS/regtest-sym-5/G_D7d.inp
-rw-r--r--         461 2019-12-23 21:11 tests/QS/regtest-sym-5/G_C2v.inp
-rw-r--r--         902 2019-12-23 21:11 tests/QS/regtest-sym-5/G_S6.inp
-rw-r--r--        3767 2019-12-23 21:11 tests/QS/regtest-sym-5/TEST_FILES
-rw-r--r--        1075 2019-12-23 21:11 tests/QS/regtest-sym-5/c_9_moissanite.inp
-rw-r--r--         512 2019-12-23 21:11 tests/QS/regtest-sym-5/G_C4v.inp
-rw-r--r--         685 2019-12-23 21:11 tests/QS/regtest-sym-5/G_D5.inp
-rw-r--r--         459 2019-12-23 21:11 tests/QS/regtest-sym-5/G_Cs.inp
-rw-r--r--         817 2019-12-23 21:11 tests/QS/regtest-sym-5/G_C8.inp
-rw-r--r--         455 2019-12-23 21:11 tests/QS/regtest-sym-5/G_Cinfv.inp
-rw-r--r--         501 2019-12-23 21:11 tests/QS/regtest-sym-5/G_D2d.inp
-rw-r--r--        2499 2019-12-23 21:11 tests/QS/regtest-sym-5/c_s24_CrCl3.inp
-rw-r--r--         445 2019-12-23 21:11 tests/QS/regtest-sym-5/G_Kh.inp
-rw-r--r--         635 2019-12-23 21:11 tests/QS/regtest-sym-5/G_C8v.inp
-rw-r--r--         638 2019-12-23 21:11 tests/QS/regtest-sym-5/G_C3.inp
-rw-r--r--         527 2019-12-23 21:11 tests/QS/regtest-sym-5/G_D4h.inp
-rw-r--r--         585 2019-12-23 21:11 tests/QS/regtest-sym-5/G_D3.inp
-rw-r--r--           0 2019-12-23 21:11 tests/QS/regtest-sym-5/TEST_FILES_RESET
-rw-r--r--         844 2019-12-23 21:11 tests/QS/regtest-sym-5/G_C5h.inp
-rw-r--r--         837 2019-12-23 21:11 tests/QS/regtest-sym-5/G_D8d.inp
-rw-r--r--         471 2019-12-23 21:11 tests/QS/regtest-sym-5/G_C1.inp
-rw-r--r--         553 2019-12-23 21:11 tests/QS/regtest-sym-5/G_C3v.inp
-rw-r--r--         672 2019-12-23 21:11 tests/QS/regtest-sym-5/G_C3h.inp
-rw-r--r--         772 2019-12-23 21:11 tests/QS/regtest-sym-5/G_C7.inp
-rw-r--r--         570 2019-12-23 21:11 tests/QS/regtest-sym-5/G_C4.inp
-rw-r--r--         921 2019-12-23 21:11 tests/QS/regtest-sym-5/G_C6h.inp
-rw-r--r--         563 2019-12-23 21:11 tests/QS/regtest-sym-5/G_S4.inp
-rw-r--r--         669 2019-12-23 21:11 tests/QS/regtest-sym-5/G_D4d.inp
-rw-r--r--         497 2019-12-23 21:11 tests/QS/regtest-sym-5/G_C2h.inp
-rw-r--r--         503 2019-12-23 21:11 tests/QS/regtest-sym-5/G_D2.inp
-rw-r--r--         635 2019-12-23 21:11 tests/QS/regtest-sym-5/G_D4.inp
-rw-r--r--         509 2019-12-23 21:11 tests/QS/regtest-sym-5/G_Ci.inp
-rw-r--r--         563 2019-12-23 21:11 tests/QS/regtest-sym-5/G_D3d.inp
-rw-r--r--         645 2019-12-23 21:11 tests/QS/regtest-sym-5/G_Oh.inp
-rw-r--r--         737 2019-12-23 21:11 tests/QS/regtest-sym-5/G_D6d.inp
-rw-r--r--         781 2019-12-23 21:11 tests/QS/regtest-sym-5/G_T.inp
-rw-r--r--         577 2019-12-23 21:11 tests/QS/regtest-sym-5/G_C6v.inp
-rw-r--r--         759 2019-12-23 21:11 tests/QS/regtest-sym-5/G_C7h.inp
-rw-r--r--         853 2019-12-23 21:11 tests/QS/regtest-sym-5/G_C4h.inp
-rw-r--r--         657 2019-12-23 21:11 tests/QS/regtest-sym-5/G_D8h.inp
-rw-r--r--        1415 2019-12-23 21:11 tests/QS/regtest-sym-5/c_9_LiNbO3.inp
-rw-r--r--         687 2019-12-23 21:11 tests/QS/regtest-sym-5/G_D5d.inp
-rw-r--r--         849 2019-12-23 21:11 tests/QS/regtest-sym-5/G_C5v.inp
-rw-r--r--         835 2019-12-23 21:11 tests/QS/regtest-sym-5/G_D8.inp
-rw-r--r--         598 2019-12-23 21:11 tests/QS/regtest-sym-5/G_D7h.inp
-rw-r--r--         499 2019-12-23 21:11 tests/QS/regtest-sym-5/G_D2h.inp
-rw-r--r--         926 2019-12-23 21:11 tests/QS/regtest-sym-5/G_C6.inp
-rw-r--r--         989 2019-12-23 21:11 tests/QS/regtest-sym-5/c_8_Ni3S2.inp
-rw-r--r--        1095 2019-12-23 21:11 tests/QS/regtest-sym-5/G_Ih.inp
-rw-r--r--         670 2019-12-23 21:11 tests/QS/regtest-sym-5/G_D5h.inp
-rw-r--r--         735 2019-12-23 21:11 tests/QS/regtest-sym-5/G_D6.inp
-rw-r--r--        1417 2019-12-23 21:11 tests/QS/regtest-sym-5/G_O.inp
-rw-r--r--         853 2019-12-23 21:11 tests/QS/regtest-sym-5/G_C5.inp
-rw-r--r--         613 2019-12-23 21:11 tests/QS/regtest-sym-5/G_C7v.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-kp-3/
-rw-r--r--         582 2019-12-23 21:11 tests/QS/regtest-kp-3/TEST_FILES
-rw-r--r--        1450 2019-12-23 21:11 tests/QS/regtest-kp-3/cc2.inp
-rw-r--r--        1450 2019-12-23 21:11 tests/QS/regtest-kp-3/cc1.inp
-rw-r--r--          76 2019-12-23 21:11 tests/QS/regtest-kp-3/TEST_FILES_RESET
-rw-r--r--        1451 2019-12-23 21:11 tests/QS/regtest-kp-3/cc3.inp
-rw-r--r--        1455 2019-12-23 21:11 tests/QS/regtest-kp-3/cc4.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-mp2-grad/
-rw-r--r--        2040 2019-12-23 21:11 tests/QS/regtest-mp2-grad/O2_dyn.inp
-rw-r--r--        1908 2019-12-23 21:11 tests/QS/regtest-mp2-grad/H2O_MD_mme.inp
-rw-r--r--        2216 2019-12-23 21:11 tests/QS/regtest-mp2-grad/MOM_MP2_geoopt.inp
-rw-r--r--         797 2019-12-23 21:11 tests/QS/regtest-mp2-grad/TEST_FILES
-rw-r--r--        2031 2019-12-23 21:11 tests/QS/regtest-mp2-grad/O2_dyn_mme.inp
-rw-r--r--        1798 2019-12-23 21:11 tests/QS/regtest-mp2-grad/H2_H2_no_freeHFX.inp
-rw-r--r--         137 2019-12-23 21:11 tests/QS/regtest-mp2-grad/H2O_gas.xyz
-rw-r--r--          79 2019-12-23 21:11 tests/QS/regtest-mp2-grad/TEST_FILES_RESET
-rw-r--r--        2476 2019-12-23 21:11 tests/QS/regtest-mp2-grad/CH_dyn_screen.inp
-rw-r--r--          75 2019-12-23 21:11 tests/QS/regtest-mp2-grad/CH.xyz
-rw-r--r--        2056 2019-12-23 21:11 tests/QS/regtest-mp2-grad/H2O_grad_gpw.inp
-rw-r--r--        2614 2019-12-23 21:11 tests/QS/regtest-mp2-grad/H2O_grad_mme.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-gpw-7/
-rw-r--r--        1750 2019-12-23 21:11 tests/QS/regtest-gpw-7/si8_broy_kry_r.inp
-rw-r--r--        1664 2019-12-23 21:11 tests/QS/regtest-gpw-7/H2O-meta-mindisp.inp
-rw-r--r--         794 2019-12-23 21:11 tests/QS/regtest-gpw-7/TEST_FILES
-rw-r--r--        1478 2019-12-23 21:11 tests/QS/regtest-gpw-7/si8_pmix_otdiag.inp
-rw-r--r--        1663 2019-12-23 21:11 tests/QS/regtest-gpw-7/si8_broy_kry.inp
-rw-r--r--         282 2019-12-23 21:11 tests/QS/regtest-gpw-7/TEST_FILES_RESET
-rw-r--r--         996 2019-12-23 21:11 tests/QS/regtest-gpw-7/2h2o_md_qs_motion.inc
-rw-r--r--        2798 2019-12-23 21:11 tests/QS/regtest-gpw-7/2h2o_md_qs_forceeval.inc
-rw-r--r--        1685 2019-12-23 21:11 tests/QS/regtest-gpw-7/H2O-meta-mindisp2.inp
-rw-r--r--         365 2019-12-23 21:11 tests/QS/regtest-gpw-7/md-01.inp
-rw-r--r--        1588 2019-12-23 21:11 tests/QS/regtest-gpw-7/si8_broy_lsd.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-meta/
-rw-r--r--        1685 2019-12-23 21:11 tests/QS/regtest-meta/H2O-IP-meta.inp
-rw-r--r--         513 2019-12-23 21:11 tests/QS/regtest-meta/TEST_FILES
-rw-r--r--         612 2019-12-23 21:11 tests/QS/regtest-meta/dft_force_env.inc
-rw-r--r--         354 2019-12-23 21:11 tests/QS/regtest-meta/TEST_FILES_RESET
-rw-r--r--        2463 2019-12-23 21:11 tests/QS/regtest-meta/acid_water_meta.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-almo-eda/
-rw-r--r--         104 2019-12-23 21:11 tests/QS/regtest-almo-eda/TEST_FILES
-rw-r--r--        2129 2019-12-23 21:11 tests/QS/regtest-almo-eda/almo-eda-x.inp
-rw-r--r--           2 2019-12-23 21:11 tests/QS/regtest-almo-eda/TEST_FILES_RESET
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-gpw-8/
-rw-r--r--        1675 2019-12-23 21:11 tests/QS/regtest-gpw-8/si8_broy_dav_t300_lsd.inp
-rw-r--r--        1542 2019-12-23 21:11 tests/QS/regtest-gpw-8/si8_broy_std_md.inp
-rw-r--r--        1445 2019-12-23 21:11 tests/QS/regtest-gpw-8/mao_3.inp
-rw-r--r--        2055 2019-12-23 21:11 tests/QS/regtest-gpw-8/TEST_FILES
-rw-r--r--        1308 2019-12-23 21:11 tests/QS/regtest-gpw-8/mao_4.inp
-rw-r--r--        1755 2019-12-23 21:11 tests/QS/regtest-gpw-8/si8_broy_dav_t5000_r.inp
-rw-r--r--        1250 2019-12-23 21:11 tests/QS/regtest-gpw-8/mao_5.inp
-rw-r--r--        1689 2019-12-23 21:11 tests/QS/regtest-gpw-8/si8_broy_dav_t300.inp
-rw-r--r--        1457 2019-12-23 21:11 tests/QS/regtest-gpw-8/local_stress.inp
-rw-r--r--         604 2019-12-23 21:11 tests/QS/regtest-gpw-8/TEST_FILES_RESET
-rw-r--r--        1292 2019-12-23 21:11 tests/QS/regtest-gpw-8/si8_broy_wc.inp
-rw-r--r--        1557 2019-12-23 21:11 tests/QS/regtest-gpw-8/si8_broy_ch.inp
-rw-r--r--        1823 2019-12-23 21:11 tests/QS/regtest-gpw-8/si8_broy_davsparse_md.inp
-rw-r--r--        1753 2019-12-23 21:11 tests/QS/regtest-gpw-8/si8_broy_dav_t300_r.inp
-rw-r--r--        1445 2019-12-23 21:11 tests/QS/regtest-gpw-8/mao_2.inp
-rw-r--r--        1181 2019-12-23 21:11 tests/QS/regtest-gpw-8/local_energy.inp
-rw-r--r--        1335 2019-12-23 21:11 tests/QS/regtest-gpw-8/si8_broy_wc_crazy_ene.inp
-rw-r--r--        1444 2019-12-23 21:11 tests/QS/regtest-gpw-8/mao_1.inp
-rw-r--r--        1335 2019-12-23 21:11 tests/QS/regtest-gpw-8/si8_broy_wc_crazy.inp
-rw-r--r--        1819 2019-12-23 21:11 tests/QS/regtest-gpw-8/si8_broy_dav_md.inp
-rw-r--r--        1372 2019-12-23 21:11 tests/QS/regtest-gpw-8/si8_broy_stm.inp
-rw-r--r--        2305 2019-12-23 21:11 tests/QS/regtest-gpw-8/bug_ai_moments.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-admm-2/
-rw-r--r--        1660 2019-12-23 21:11 tests/QS/regtest-admm-2/CH3-BP-CAUCHY_SUBSPACE.inp
-rw-r--r--         698 2019-12-23 21:11 tests/QS/regtest-admm-2/TEST_FILES
-rw-r--r--        1642 2019-12-23 21:11 tests/QS/regtest-admm-2/CH3-BP-CAUCHY.inp
-rw-r--r--        1643 2019-12-23 21:11 tests/QS/regtest-admm-2/CH4-BP-NONE.inp
-rw-r--r--           0 2019-12-23 21:11 tests/QS/regtest-admm-2/TEST_FILES_RESET
-rw-r--r--        1650 2019-12-23 21:11 tests/QS/regtest-admm-2/CH3-BP-CAUCHY_OT_OFF.inp
-rw-r--r--        1655 2019-12-23 21:11 tests/QS/regtest-admm-2/CH4-BP-MO_NO_DIAG.inp
-rw-r--r--        1668 2019-12-23 21:11 tests/QS/regtest-admm-2/CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp
-rw-r--r--        1649 2019-12-23 21:11 tests/QS/regtest-admm-2/CH4-BP-MO_DIAG.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-pexsi/
-rw-r--r--        1744 2019-12-23 21:11 tests/QS/regtest-pexsi/test_entropic_pexsi.inp
-rw-r--r--         401 2019-12-23 21:11 tests/QS/regtest-pexsi/TEST_FILES
-rw-r--r--         196 2019-12-23 21:11 tests/QS/regtest-pexsi/TEST_FILES_RESET
-rw-r--r--        1964 2019-12-23 21:11 tests/QS/regtest-pexsi/rho_mixing_pexsi.inp
-rw-r--r--        1863 2019-12-23 21:11 tests/QS/regtest-pexsi/test_pexsi_md.inp
-rw-r--r--        2977 2019-12-23 21:11 tests/QS/regtest-pexsi/test_pexsi.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-kind/
-rw-r--r--        1172 2019-12-23 21:11 tests/QS/regtest-kind/ch2o_4.inp
-rw-r--r--      189100 2019-12-23 21:11 tests/QS/regtest-kind/O.pbe-hgh.UPF
-rw-r--r--      115351 2019-12-23 21:11 tests/QS/regtest-kind/H.pbe-hgh.UPF
-rw-r--r--        1528 2019-12-23 21:11 tests/QS/regtest-kind/TEST_FILES
-rw-r--r--        1404 2019-12-23 21:11 tests/QS/regtest-kind/ch2o_9.inp
-rw-r--r--        1045 2019-12-23 21:11 tests/QS/regtest-kind/CH2O_upf.inp
-rw-r--r--        1100 2019-12-23 21:11 tests/QS/regtest-kind/ch2o_2.inp
-rw-r--r--        1017 2019-12-23 21:11 tests/QS/regtest-kind/ch2o_7.inp
-rw-r--r--           0 2019-12-23 21:11 tests/QS/regtest-kind/TEST_FILES_RESET
-rw-r--r--      185369 2019-12-23 21:11 tests/QS/regtest-kind/C.pbe-hgh.UPF
-rw-r--r--         897 2019-12-23 21:11 tests/QS/regtest-kind/ch2o_5.inp
-rw-r--r--        1059 2019-12-23 21:11 tests/QS/regtest-kind/ch2o_1.inp
-rw-r--r--         892 2019-12-23 21:11 tests/QS/regtest-kind/ch2o_6.inp
-rw-r--r--        1038 2019-12-23 21:11 tests/QS/regtest-kind/ch2o_3.inp
-rw-r--r--         735 2019-12-23 21:11 tests/QS/regtest-kind/H2_upf.inp
-rw-r--r--         818 2019-12-23 21:11 tests/QS/regtest-kind/H2O_upf.inp
-rw-r--r--        1206 2019-12-23 21:11 tests/QS/regtest-kind/ch2o_8.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-ot-refine-2/
-rw-r--r--         865 2019-12-23 21:11 tests/QS/regtest-ot-refine-2/o2_ot_chol_diis_1.inp
-rw-r--r--         946 2019-12-23 21:11 tests/QS/regtest-ot-refine-2/h2o_ot_chol_1.inp
-rw-r--r--         992 2019-12-23 21:11 tests/QS/regtest-ot-refine-2/h2o_ot_precond_5.inp
-rw-r--r--         858 2019-12-23 21:11 tests/QS/regtest-ot-refine-2/o2_ot_lwdn_1.inp
-rw-r--r--         865 2019-12-23 21:11 tests/QS/regtest-ot-refine-2/o2_ot_lwdn_diis_1.inp
-rw-r--r--         953 2019-12-23 21:11 tests/QS/regtest-ot-refine-2/h2o_ot_lwdn_diis_1.inp
-rw-r--r--         999 2019-12-23 21:11 tests/QS/regtest-ot-refine-2/h2o_ot_precond_8.inp
-rw-r--r--         990 2019-12-23 21:11 tests/QS/regtest-ot-refine-2/h2o_ot_precond_7.inp
-rw-r--r--         983 2019-12-23 21:11 tests/QS/regtest-ot-refine-2/h2o_ot_precond_6.inp
-rw-r--r--         946 2019-12-23 21:11 tests/QS/regtest-ot-refine-2/h2o_ot_lwdn_1.inp
-rw-r--r--         965 2019-12-23 21:11 tests/QS/regtest-ot-refine-2/no_ot_precond_10.inp
-rw-r--r--         978 2019-12-23 21:11 tests/QS/regtest-ot-refine-2/no_ot_precond_8.inp
-rw-r--r--        2691 2019-12-23 21:11 tests/QS/regtest-ot-refine-2/TEST_FILES
-rw-r--r--         953 2019-12-23 21:11 tests/QS/regtest-ot-refine-2/h2o_ot_chol_diis_1.inp
-rw-r--r--         981 2019-12-23 21:11 tests/QS/regtest-ot-refine-2/h2o_ot_precond_3.inp
-rw-r--r--         974 2019-12-23 21:11 tests/QS/regtest-ot-refine-2/no_ot_precond_11.inp
-rw-r--r--         995 2019-12-23 21:11 tests/QS/regtest-ot-refine-2/h2o_ot_precond_11.inp
-rw-r--r--        6603 2019-12-23 21:11 tests/QS/regtest-ot-refine-2/TEST_FILES_RESET
-rw-r--r--         971 2019-12-23 21:11 tests/QS/regtest-ot-refine-2/no_ot_precond_5.inp
-rw-r--r--         969 2019-12-23 21:11 tests/QS/regtest-ot-refine-2/no_ot_precond_7.inp
-rw-r--r--         990 2019-12-23 21:11 tests/QS/regtest-ot-refine-2/h2o_ot_precond_2.inp
-rw-r--r--         987 2019-12-23 21:11 tests/QS/regtest-ot-refine-2/h2o_ot_precond_10.inp
-rw-r--r--         962 2019-12-23 21:11 tests/QS/regtest-ot-refine-2/no_ot_precond_6.inp
-rw-r--r--         960 2019-12-23 21:11 tests/QS/regtest-ot-refine-2/no_ot_precond_3.inp
-rw-r--r--         858 2019-12-23 21:11 tests/QS/regtest-ot-refine-2/o2_ot_chol_1.inp
-rw-r--r--         969 2019-12-23 21:11 tests/QS/regtest-ot-refine-2/no_ot_precond_2.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-cdft-2/
-rw-r--r--         816 2019-12-23 21:11 tests/QS/regtest-cdft-2/HeH-cdft-10.inp
-rw-r--r--        3320 2019-12-23 21:11 tests/QS/regtest-cdft-2/becke_qs_twoconstraints.inc
-rw-r--r--        1048 2019-12-23 21:11 tests/QS/regtest-cdft-2/HeH-cdft-5.inp
-rw-r--r--         374 2019-12-23 21:11 tests/QS/regtest-cdft-2/subsys.inc
-rw-r--r--        1068 2019-12-23 21:11 tests/QS/regtest-cdft-2/HeH-cdft-1.inp
-rw-r--r--         876 2019-12-23 21:11 tests/QS/regtest-cdft-2/HeH-cdft-8.inp
-rw-r--r--        1877 2019-12-23 21:11 tests/QS/regtest-cdft-2/TEST_FILES
-rw-r--r--        1067 2019-12-23 21:11 tests/QS/regtest-cdft-2/HeH-cdft-3.inp
-rw-r--r--          79 2019-12-23 21:11 tests/QS/regtest-cdft-2/HeH.xyz
-rw-r--r--         977 2019-12-23 21:11 tests/QS/regtest-cdft-2/H-noconstraint.inp
-rw-r--r--          41 2019-12-23 21:11 tests/QS/regtest-cdft-2/H.xyz
-rw-r--r--        1066 2019-12-23 21:11 tests/QS/regtest-cdft-2/HeH-cdft-4.inp
-rw-r--r--        1654 2019-12-23 21:11 tests/QS/regtest-cdft-2/dft-common-params.inc
-rw-r--r--          41 2019-12-23 21:11 tests/QS/regtest-cdft-2/He.xyz
-rw-r--r--        3161 2019-12-23 21:11 tests/QS/regtest-cdft-2/becke_qs.inc
-rw-r--r--         980 2019-12-23 21:11 tests/QS/regtest-cdft-2/He+-noconstraint.inp
-rw-r--r--          32 2019-12-23 21:11 tests/QS/regtest-cdft-2/TEST_FILES_RESET
-rw-r--r--        1010 2019-12-23 21:11 tests/QS/regtest-cdft-2/HeH-noconstraint.inp
-rw-r--r--        1067 2019-12-23 21:11 tests/QS/regtest-cdft-2/HeH-cdft-2.inp
-rw-r--r--        1047 2019-12-23 21:11 tests/QS/regtest-cdft-2/HeH-cdft-6.inp
-rw-r--r--        1039 2019-12-23 21:11 tests/QS/regtest-cdft-2/HeH-cdft-9.inp
-rw-r--r--        1045 2019-12-23 21:11 tests/QS/regtest-cdft-2/HeH-cdft-7.inp
-rw-r--r--        1669 2019-12-23 21:11 tests/QS/regtest-cdft-2/dft-common-params-twoconstraints.inc
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-ot/
-rw-r--r--        1687 2019-12-23 21:11 tests/QS/regtest-ot/H2-BECKE-MD.inp
-rw-r--r--         822 2019-12-23 21:11 tests/QS/regtest-ot/He_a_yz.inp
-rw-r--r--        1075 2019-12-23 21:11 tests/QS/regtest-ot/He2_none_full_all.inp
-rw-r--r--        1043 2019-12-23 21:11 tests/QS/regtest-ot/He2_none_full_single.inp
-rw-r--r--        1114 2019-12-23 21:11 tests/QS/regtest-ot/C2H4-init.inp
-rw-r--r--         823 2019-12-23 21:11 tests/QS/regtest-ot/He_a_xyz.inp
-rw-r--r--        1152 2019-12-23 21:11 tests/QS/regtest-ot/H2O-geo-pdos.inp
-rw-r--r--        3610 2019-12-23 21:11 tests/QS/regtest-ot/TEST_FILES
-rw-r--r--        1241 2019-12-23 21:11 tests/QS/regtest-ot/H2O-geo-ot-pdos-lumo-comp.inp
-rw-r--r--        1605 2019-12-23 21:11 tests/QS/regtest-ot/sic_ddapc_rt.inp
-rw-r--r--        1322 2019-12-23 21:11 tests/QS/regtest-ot/He2_ddapc_constraint-2.inp
-rw-r--r--         821 2019-12-23 21:11 tests/QS/regtest-ot/He_a_x.inp
-rw-r--r--        1554 2019-12-23 21:11 tests/QS/regtest-ot/C2H4.inp
-rw-r--r--         821 2019-12-23 21:11 tests/QS/regtest-ot/He_a_z.inp
-rw-r--r--        1292 2019-12-23 21:11 tests/QS/regtest-ot/He2_ddapc_constraint.inp
-rw-r--r--        1091 2019-12-23 21:11 tests/QS/regtest-ot/He2_none_full_inverse.inp
-rw-r--r--        1379 2019-12-23 21:11 tests/QS/regtest-ot/H2O-geo-ot-mols.inp
-rw-r--r--        1254 2019-12-23 21:11 tests/QS/regtest-ot/H2O-geo-ot-pdos.inp
-rw-r--r--         822 2019-12-23 21:11 tests/QS/regtest-ot/He_a_xz.inp
-rw-r--r--       20276 2019-12-23 21:11 tests/QS/regtest-ot/TEST_FILES_RESET
-rw-r--r--        1509 2019-12-23 21:11 tests/QS/regtest-ot/H2O-geo-pdos_comp_list.inp
-rw-r--r--        4008 2019-12-23 21:11 tests/QS/regtest-ot/H2-diffBECKE-ET_coupling.inp
-rw-r--r--         958 2019-12-23 21:11 tests/QS/regtest-ot/He2_lumos.inp
-rw-r--r--        1146 2019-12-23 21:11 tests/QS/regtest-ot/H2O-geo-ot-evals.inp
-rw-r--r--        1132 2019-12-23 21:11 tests/QS/regtest-ot/H2O-geo-ot-lumo-all.inp
-rw-r--r--         821 2019-12-23 21:11 tests/QS/regtest-ot/He_a_y.inp
-rw-r--r--         822 2019-12-23 21:11 tests/QS/regtest-ot/He_a_xy.inp
-rw-r--r--        1346 2019-12-23 21:11 tests/QS/regtest-ot/He2_ddapc_constraint-3.inp
-rw-r--r--        1317 2019-12-23 21:11 tests/QS/regtest-ot/He2_ddapc_constraint-4.inp
-rw-r--r--        1256 2019-12-23 21:11 tests/QS/regtest-ot/H2O-geo-pdos_comp.inp
-rw-r--r--         906 2019-12-23 21:11 tests/QS/regtest-ot/He2_none.inp
-rw-r--r--        1670 2019-12-23 21:11 tests/QS/regtest-ot/sic_energy.inp
-rw-r--r--        1337 2019-12-23 21:11 tests/QS/regtest-ot/C2H4-elf.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-rma/
-rw-r--r--        1132 2019-12-23 21:11 tests/QS/regtest-rma/H2O-OT-ASPC-1.inp
-rw-r--r--        1929 2019-12-23 21:11 tests/QS/regtest-rma/OH-H2O-bsse.inp
-rw-r--r--        6876 2019-12-23 21:11 tests/QS/regtest-rma/H2O-32-dftb-ls-2_mult.inp
-rw-r--r--         896 2019-12-23 21:11 tests/QS/regtest-rma/TEST_FILES
-rw-r--r--         853 2019-12-23 21:11 tests/QS/regtest-rma/H2O-6.inp
-rw-r--r--        6854 2019-12-23 21:11 tests/QS/regtest-rma/H2O-32-dftb-ls-2.inp
-rw-r--r--         214 2019-12-23 21:11 tests/QS/regtest-rma/TEST_FILES_RESET
-rw-r--r--        1741 2019-12-23 21:11 tests/QS/regtest-rma/H2-big-nimages_clusters.inp
-rw-r--r--        1240 2019-12-23 21:11 tests/QS/regtest-rma/H2O-OT-ASPC-1_clusters.inp
-rw-r--r--        1633 2019-12-23 21:11 tests/QS/regtest-rma/H2-big-nimages.inp
-rw-r--r--        2101 2019-12-23 21:11 tests/QS/regtest-rma/H2O_grad_gpw.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-cdft-1/
-rw-r--r--         417 2019-12-23 21:11 tests/QS/regtest-cdft-1/subsys-gapw.inc
-rw-r--r--         747 2019-12-23 21:11 tests/QS/regtest-cdft-1/water-cdft-1.inp
-rw-r--r--         371 2019-12-23 21:11 tests/QS/regtest-cdft-1/subsys.inc
-rw-r--r--         745 2019-12-23 21:11 tests/QS/regtest-cdft-1/water-cdft-4.inp
-rw-r--r--         746 2019-12-23 21:11 tests/QS/regtest-cdft-1/water-cdft-3.inp
-rw-r--r--        1441 2019-12-23 21:11 tests/QS/regtest-cdft-1/dft-common-params-gapw.inc
-rw-r--r--        1301 2019-12-23 21:11 tests/QS/regtest-cdft-1/TEST_FILES
-rw-r--r--         745 2019-12-23 21:11 tests/QS/regtest-cdft-1/water-cdft-2.inp
-rw-r--r--         747 2019-12-23 21:11 tests/QS/regtest-cdft-1/water-cdft-6.inp
-rw-r--r--         756 2019-12-23 21:11 tests/QS/regtest-cdft-1/water-cdft-9.inp
-rw-r--r--        1432 2019-12-23 21:11 tests/QS/regtest-cdft-1/dft-common-params.inc
-rw-r--r--         126 2019-12-23 21:11 tests/QS/regtest-cdft-1/water.xyz
-rw-r--r--        1944 2019-12-23 21:11 tests/QS/regtest-cdft-1/becke_qs.inc
-rw-r--r--         744 2019-12-23 21:11 tests/QS/regtest-cdft-1/water-cdft-8.inp
-rw-r--r--          32 2019-12-23 21:11 tests/QS/regtest-cdft-1/TEST_FILES_RESET
-rw-r--r--         670 2019-12-23 21:11 tests/QS/regtest-cdft-1/water-noconstraint.inp
-rw-r--r--         744 2019-12-23 21:11 tests/QS/regtest-cdft-1/water-cdft-5.inp
-rw-r--r--         749 2019-12-23 21:11 tests/QS/regtest-cdft-1/water-cdft-7.inp
-rw-r--r--        1945 2019-12-23 21:11 tests/QS/regtest-cdft-1/becke_qs_gapw.inc
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-elpa/
-rw-r--r--         104 2019-12-23 21:11 tests/QS/regtest-elpa/TEST_FILES
-rw-r--r--         849 2019-12-23 21:11 tests/QS/regtest-elpa/H2O-6.inp
-rw-r--r--           0 2019-12-23 21:11 tests/QS/regtest-elpa/TEST_FILES_RESET
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-embed/
-rw-r--r--        5798 2019-12-23 21:11 tests/QS/regtest-embed/H2O_H2_pbe_FAB.inp
-rw-r--r--        6510 2019-12-23 21:11 tests/QS/regtest-embed/H2O_H2_pbe_rpa_restart.inp
-rw-r--r--        6088 2019-12-23 21:11 tests/QS/regtest-embed/H_H_pbe_pbe0_triplet_grid_restart_cube.inp
-rw-r--r--        1291 2019-12-23 21:11 tests/QS/regtest-embed/TEST_FILES
-rw-r--r--        7230 2019-12-23 21:11 tests/QS/regtest-embed/H4_H8_pbe_pbe0_const_pot.inp
-rw-r--r--        5777 2019-12-23 21:11 tests/QS/regtest-embed/H_H_pbe_pbe0_triplet_grid.inp
-rw-r--r--        5876 2019-12-23 21:11 tests/QS/regtest-embed/H_H_pbe_pbe0_triplet_restart.inp
-rw-r--r--          79 2019-12-23 21:11 tests/QS/regtest-embed/TEST_FILES_RESET
-rw-r--r--        1633 2019-12-23 21:11 tests/QS/regtest-embed/H_H_given_embed.inp
-rw-r--r--        5445 2019-12-23 21:11 tests/QS/regtest-embed/H_H_pbe_pbe0_singlet_roks.inp
-rw-r--r--        6265 2019-12-23 21:11 tests/QS/regtest-embed/H2O_H2_pbe_grid.inp
-rw-r--r--        6448 2019-12-23 21:11 tests/QS/regtest-embed/H2O_H2_pbe_baerends_uks.inp
-rw-r--r--        5625 2019-12-23 21:11 tests/QS/regtest-embed/H_H_pbe_pbe0_triplet.inp
-rw-r--r--        6368 2019-12-23 21:11 tests/QS/regtest-embed/H2O_H2_pbe.inp
-rw-r--r--        6329 2019-12-23 21:11 tests/QS/regtest-embed/H2O_H2_pbe_mp2.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-sparsity/
-rw-r--r--        1509 2019-12-23 21:11 tests/QS/regtest-sparsity/Ar-ref-5.inp
-rw-r--r--         742 2019-12-23 21:11 tests/QS/regtest-sparsity/TEST_FILES
-rw-r--r--        1662 2019-12-23 21:11 tests/QS/regtest-sparsity/Ar-ref-4.inp
-rw-r--r--        1508 2019-12-23 21:11 tests/QS/regtest-sparsity/Ar-ref-6.inp
-rw-r--r--           0 2019-12-23 21:11 tests/QS/regtest-sparsity/TEST_FILES_RESET
-rw-r--r--         400 2019-12-23 21:11 tests/QS/regtest-sparsity/Ar-ref-2.xyz
-rw-r--r--        1528 2019-12-23 21:11 tests/QS/regtest-sparsity/Ar-ref-7.inp
-rw-r--r--        1663 2019-12-23 21:11 tests/QS/regtest-sparsity/Ar-ref-3.inp
-rw-r--r--        1072 2019-12-23 21:11 tests/QS/regtest-sparsity/Ar-ref-2.inp
-rw-r--r--         400 2019-12-23 21:11 tests/QS/regtest-sparsity/Ar-ref-1.xyz
-rw-r--r--        1067 2019-12-23 21:11 tests/QS/regtest-sparsity/Ar-ref-1.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-bs/
-rw-r--r--         897 2019-12-23 21:11 tests/QS/regtest-bs/o2.inp
-rw-r--r--         881 2019-12-23 21:11 tests/QS/regtest-bs/TEST_FILES
-rw-r--r--        2393 2019-12-23 21:11 tests/QS/regtest-bs/cu2cl6_m1_clp6cud9.inp
-rw-r--r--        1294 2019-12-23 21:11 tests/QS/regtest-bs/cu2cl6_m3_std.inp
-rw-r--r--        3705 2019-12-23 21:11 tests/QS/regtest-bs/TEST_FILES_RESET
-rw-r--r--        1276 2019-12-23 21:11 tests/QS/regtest-bs/cu2cl6_m1_std.inp
-rw-r--r--        1855 2019-12-23 21:11 tests/QS/regtest-bs/cu2cl6_m3_clp6cud9.inp
-rw-r--r--         953 2019-12-23 21:11 tests/QS/C.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-elpa-2/
-rw-r--r--         717 2019-12-23 21:11 tests/QS/regtest-elpa-2/TEST_FILES
-rw-r--r--           0 2019-12-23 21:11 tests/QS/regtest-elpa-2/TEST_FILES_RESET
-rw-r--r--        1014 2019-12-23 21:11 tests/QS/regtest-elpa-2/H2O-elpa-redistribute.inp
-rw-r--r--        1411 2019-12-23 21:11 tests/QS/regtest-elpa-2/H2O-elpa-redistribute-forced.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-libxc/
-rw-r--r--        1431 2019-12-23 21:11 tests/QS/regtest-libxc/H2O_lda_libxc_tddfpt-t_uks.inp
-rw-r--r--        1172 2019-12-23 21:11 tests/QS/regtest-libxc/H2O-hybrid-b3lyp_libxc.inp
-rw-r--r--        1145 2019-12-23 21:11 tests/QS/regtest-libxc/H2O-tpssx_libxc.inp
-rw-r--r--        1439 2019-12-23 21:11 tests/QS/regtest-libxc/H2O_pbe_libxc_tddfpt-t_uks.inp
-rw-r--r--        1305 2019-12-23 21:11 tests/QS/regtest-libxc/TEST_FILES
-rw-r--r--        1184 2019-12-23 21:11 tests/QS/regtest-libxc/H2O-hybrid-b3lyp_libxc_uks.inp
-rw-r--r--         209 2019-12-23 21:11 tests/QS/regtest-libxc/TEST_FILES_RESET
-rw-r--r--         987 2019-12-23 21:11 tests/QS/regtest-libxc/diamond_br89_libxc_uks.inp
-rw-r--r--        1419 2019-12-23 21:11 tests/QS/regtest-libxc/H2O_lda_libxc_tddfpt-s.inp
-rw-r--r--        1336 2019-12-23 21:11 tests/QS/regtest-libxc/H2O-hybrid-tpssh_libxc.inp
-rw-r--r--         975 2019-12-23 21:11 tests/QS/regtest-libxc/diamond_br89_libxc.inp
-rw-r--r--        1427 2019-12-23 21:11 tests/QS/regtest-libxc/H2O_pbe_libxc_tddfpt-s.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-gpw-2-2/
-rw-r--r--        1059 2019-12-23 21:11 tests/QS/regtest-gpw-2-2/H2O-tpss.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-gpw-2-2/dir1/
-rw-r--r--         865 2019-12-23 21:11 tests/QS/regtest-gpw-2-2/dir1/C.inp
-rw-r--r--        1877 2019-12-23 21:11 tests/QS/regtest-gpw-2-2/H2O-meta_res1.inp
-rw-r--r--         310 2019-12-23 21:11 tests/QS/regtest-gpw-2-2/farming.inp
-rw-r--r--        1263 2019-12-23 21:11 tests/QS/regtest-gpw-2-2/TEST_FILES
-rw-r--r--        1545 2019-12-23 21:11 tests/QS/regtest-gpw-2-2/H2O-meta_coord_1.inp
-rw-r--r--        1555 2019-12-23 21:11 tests/QS/regtest-gpw-2-2/H2O-meta_coord_2.inp
-rw-r--r--           0 2019-12-23 21:11 tests/QS/regtest-gpw-2-2/TEST_FILES_RESET
-rw-r--r--        1888 2019-12-23 21:11 tests/QS/regtest-gpw-2-2/H2O-meta_res3.inp
-rw-r--r--        1606 2019-12-23 21:11 tests/QS/regtest-gpw-2-2/H2O-meta.inp
-rw-r--r--        1969 2019-12-23 21:11 tests/QS/regtest-gpw-2-2/H2O-meta_res2.inp
-rw-r--r--        1362 2019-12-23 21:11 tests/QS/regtest-gpw-2-2/H2O-meta_kinds.inp
-rw-r--r--        1468 2019-12-23 21:11 tests/QS/regtest-gpw-2-2/H2O-meta_coord.inp
-rw-r--r--        1603 2019-12-23 21:11 tests/QS/regtest-gpw-2-2/H2O-meta_res0.inp
-rw-r--r--        1104 2019-12-23 21:11 tests/QS/regtest-gpw-2-2/H2O-tpss_new.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-nmr-1/
-rw-r--r--        1056 2019-12-23 21:11 tests/QS/regtest-nmr-1/H2O-NMR-2.inp
-rw-r--r--         984 2019-12-23 21:11 tests/QS/regtest-nmr-1/H2O-NMR-6.inp
-rw-r--r--         984 2019-12-23 21:11 tests/QS/regtest-nmr-1/H2O-NMR-8.inp
-rw-r--r--        1055 2019-12-23 21:11 tests/QS/regtest-nmr-1/H2O-NMR-12.inp
-rw-r--r--        1202 2019-12-23 21:11 tests/QS/regtest-nmr-1/H2O-NMR-4.inp
-rw-r--r--        1270 2019-12-23 21:11 tests/QS/regtest-nmr-1/H2O-NMR-1.inp
-rw-r--r--        1057 2019-12-23 21:11 tests/QS/regtest-nmr-1/H2O-NMR-11.inp
-rw-r--r--        1820 2019-12-23 21:11 tests/QS/regtest-nmr-1/TEST_FILES
-rw-r--r--         989 2019-12-23 21:11 tests/QS/regtest-nmr-1/H2O-NMR-9.inp
-rw-r--r--         978 2019-12-23 21:11 tests/QS/regtest-nmr-1/H2O-NMR-7.inp
-rw-r--r--        6417 2019-12-23 21:11 tests/QS/regtest-nmr-1/TEST_FILES_RESET
-rw-r--r--         984 2019-12-23 21:11 tests/QS/regtest-nmr-1/H2O-NMR-5.inp
-rw-r--r--        1051 2019-12-23 21:11 tests/QS/regtest-nmr-1/H2O-NMR-10.inp
-rw-r--r--        1269 2019-12-23 21:11 tests/QS/regtest-nmr-1/H2O-NMR-1-postene.inp
-rw-r--r--        1061 2019-12-23 21:11 tests/QS/regtest-nmr-1/H2O-NMR-3.inp
-rw-r--r--        1265 2019-12-23 21:11 tests/QS/regtest-nmr-1/H2O-NMR-1_rst.inp
-rw-r--r--        1601 2019-12-23 21:11 tests/QS/regtest-nmr-1/H2O-NMR-1-postgeo.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-double-hybrid-2/
-rw-r--r--         203 2019-12-23 21:11 tests/QS/regtest-double-hybrid-2/TEST_FILES
-rw-r--r--        1703 2019-12-23 21:11 tests/QS/regtest-double-hybrid-2/H2O_B2GPPLYP.inp
-rw-r--r--         137 2019-12-23 21:11 tests/QS/regtest-double-hybrid-2/H2O_gas.xyz
-rw-r--r--           0 2019-12-23 21:11 tests/QS/regtest-double-hybrid-2/TEST_FILES_RESET
-rw-r--r--        1824 2019-12-23 21:11 tests/QS/regtest-double-hybrid-2/H2O_DSD-BLYP.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QS/regtest-nmr-3/
-rw-r--r--        1189 2019-12-23 21:11 tests/QS/regtest-nmr-3/ch2o-nmr-nics-1.inp
-rw-r--r--         141 2019-12-23 21:11 tests/QS/regtest-nmr-3/nics_no
-rw-r--r--         612 2019-12-23 21:11 tests/QS/regtest-nmr-3/TEST_FILES
-rw-r--r--         283 2019-12-23 21:11 tests/QS/regtest-nmr-3/nics_h2o
-rw-r--r--        1799 2019-12-23 21:11 tests/QS/regtest-nmr-3/TEST_FILES_RESET
-rw-r--r--        1145 2019-12-23 21:11 tests/QS/regtest-nmr-3/no-gapw-nics.inp
-rw-r--r--        1034 2019-12-23 21:11 tests/QS/regtest-nmr-3/h2o-nmr-nics-1.inp
-rw-r--r--         207 2019-12-23 21:11 tests/QS/regtest-nmr-3/nics_ch2o
drwxrwxr-x           0 2019-12-23 21:21 tests/xTB/
drwxrwxr-x           0 2019-12-23 21:21 tests/xTB/regtest-3/
-rw-r--r--        1187 2019-12-23 21:11 tests/xTB/regtest-3/ch2o_loc.inp
-rw-r--r--         726 2019-12-23 21:11 tests/xTB/regtest-3/H2O-geo-pdos.inp
-rw-r--r--         690 2019-12-23 21:11 tests/xTB/regtest-3/ch2o_mos.inp
-rw-r--r--        1707 2019-12-23 21:11 tests/xTB/regtest-3/TEST_FILES
-rw-r--r--        1020 2019-12-23 21:11 tests/xTB/regtest-3/h2o_emd.inp
-rw-r--r--         381 2019-12-23 21:11 tests/xTB/regtest-3/SI_8.xyz
-rw-r--r--         702 2019-12-23 21:11 tests/xTB/regtest-3/ch2o_cube.inp
-rw-r--r--        1486 2019-12-23 21:11 tests/xTB/regtest-3/si_band.inp
-rw-r--r--         690 2019-12-23 21:11 tests/xTB/regtest-3/ch2o.inp
-rw-r--r--        1229 2019-12-23 21:11 tests/xTB/regtest-3/si8_wan.inp
-rw-r--r--         709 2019-12-23 21:11 tests/xTB/regtest-3/NdF3.inp
-rw-r--r--           2 2019-12-23 21:11 tests/xTB/regtest-3/TEST_FILES_RESET
-rw-r--r--        1015 2019-12-23 21:11 tests/xTB/regtest-3/h2o_rtp.inp
-rw-r--r--        1048 2019-12-23 21:11 tests/xTB/regtest-3/graphite-stm.inp
-rw-r--r--         741 2019-12-23 21:11 tests/xTB/regtest-3/ch2o_dens.inp
-rw-r--r--        1172 2019-12-23 21:11 tests/xTB/regtest-3/ch2o_print.inp
-rw-r--r--        5807 2019-12-23 21:11 tests/xTB/regtest-3/h2o-md.inp
-rw-r--r--        2573 2019-12-23 21:11 tests/xTB/regtest-3/tmol.inp
-rw-r--r--        1951 2019-12-23 21:11 tests/xTB/regtest-3/si_print.inp
-rw-r--r--        1468 2019-12-23 21:11 tests/xTB/regtest-3/si_kp.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/xTB/regtest-1/
-rw-r--r--        1621 2019-12-23 21:11 tests/xTB/regtest-1/ch2o_lsd.inp
-rw-r--r--         929 2019-12-23 21:11 tests/xTB/regtest-1/ch2o_smear.inp
-rw-r--r--        6029 2019-12-23 21:11 tests/xTB/regtest-1/h2o-atprop.inp
-rw-r--r--         746 2019-12-23 21:11 tests/xTB/regtest-1/ch2o_geo.inp
-rw-r--r--        1446 2019-12-23 21:11 tests/xTB/regtest-1/TEST_FILES
-rw-r--r--        1653 2019-12-23 21:11 tests/xTB/regtest-1/ch2o.inp
-rw-r--r--        1057 2019-12-23 21:11 tests/xTB/regtest-1/h2o_str.inp
-rw-r--r--           3 2019-12-23 21:11 tests/xTB/regtest-1/TEST_FILES_RESET
-rw-r--r--        5734 2019-12-23 21:11 tests/xTB/regtest-1/h2o-md.inp
-rw-r--r--        1151 2019-12-23 21:11 tests/xTB/regtest-1/h2o_dimer.inp
-rw-r--r--        2388 2019-12-23 21:11 tests/xTB/regtest-1/tmol.inp
-rw-r--r--         825 2019-12-23 21:11 tests/xTB/regtest-1/h2.inp
-rw-r--r--        5834 2019-12-23 21:11 tests/xTB/regtest-1/h2o-atprop0.inp
-rw-r--r--        1337 2019-12-23 21:11 tests/xTB/regtest-1/si_test.inp
-rw-r--r--        1296 2019-12-23 21:11 tests/xTB/regtest-1/hf.inp
-rw-r--r--        1435 2019-12-23 21:11 tests/xTB/regtest-1/si_kp.inp
-rw-r--r--        1339 2019-12-23 21:11 tests/xTB/regtest-1/si_geo.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/xTB/regtest-2/
-rw-r--r--         924 2019-12-23 21:11 tests/xTB/regtest-2/HF-field-gopt.inp
-rw-r--r--         866 2019-12-23 21:11 tests/xTB/regtest-2/HF-dfield-gopt.inp
-rw-r--r--         810 2019-12-23 21:11 tests/xTB/regtest-2/HF-loc-field-gopt.inp
-rw-r--r--        1020 2019-12-23 21:11 tests/xTB/regtest-2/HF-field-debug.inp
-rw-r--r--        1572 2019-12-23 21:11 tests/xTB/regtest-2/TEST_FILES
-rw-r--r--         841 2019-12-23 21:11 tests/xTB/regtest-2/HF-loc-field-debug.inp
-rw-r--r--         910 2019-12-23 21:11 tests/xTB/regtest-2/HF-dfield-debug.inp
-rw-r--r--         557 2019-12-23 21:11 tests/xTB/regtest-2/HF-loc-field.inp
-rw-r--r--         890 2019-12-23 21:11 tests/xTB/regtest-2/H2O-field-gopt.inp
-rw-r--r--         817 2019-12-23 21:11 tests/xTB/regtest-2/HF-dfield.inp
-rw-r--r--         839 2019-12-23 21:11 tests/xTB/regtest-2/H2O-field-lsd.inp
-rw-r--r--         931 2019-12-23 21:11 tests/xTB/regtest-2/TEST_FILES_RESET
-rw-r--r--         890 2019-12-23 21:11 tests/xTB/regtest-2/HF-field.inp
-rw-r--r--         991 2019-12-23 21:11 tests/xTB/regtest-2/H2O-field-gopt-lsd.inp
-rw-r--r--         914 2019-12-23 21:11 tests/xTB/regtest-2/H2O-field.inp
-rw-r--r--        1063 2019-12-23 21:11 tests/xTB/regtest-2/HF-dfilter-debug.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/xTB/regtest-4/
-rw-r--r--        6694 2019-12-23 21:11 tests/xTB/regtest-4/H2O-32-xtb-trs4.inp
-rw-r--r--        6706 2019-12-23 21:11 tests/xTB/regtest-4/H2O-xtb-tc2-1.inp
-rw-r--r--         903 2019-12-23 21:11 tests/xTB/regtest-4/h2o_vib.inp
-rw-r--r--        6706 2019-12-23 21:11 tests/xTB/regtest-4/H2O-xtb-tc2-2.inp
-rw-r--r--        1557 2019-12-23 21:11 tests/xTB/regtest-4/TEST_FILES
-rw-r--r--        6678 2019-12-23 21:11 tests/xTB/regtest-4/H2O-32-xtb-ls-5.inp
-rw-r--r--        6620 2019-12-23 21:11 tests/xTB/regtest-4/H2O-32-xtb-ls-2.inp
-rw-r--r--        6656 2019-12-23 21:11 tests/xTB/regtest-4/H2O-32-xtb-ls-3.inp
-rw-r--r--           3 2019-12-23 21:11 tests/xTB/regtest-4/TEST_FILES_RESET
-rw-r--r--        6678 2019-12-23 21:11 tests/xTB/regtest-4/H2O-32-xtb-ls-6.inp
-rw-r--r--        6653 2019-12-23 21:11 tests/xTB/regtest-4/H2O-32-xtb-ls-4.inp
-rw-r--r--        6694 2019-12-23 21:11 tests/xTB/regtest-4/H2O-32-xtb-ls-1.inp
-rw-r--r--        6678 2019-12-23 21:11 tests/xTB/regtest-4/H2O-32-xtb-ls-8.inp
-rw-r--r--        6678 2019-12-23 21:11 tests/xTB/regtest-4/H2O-32-xtb-ls-7.inp
-rw-r--r--        2388 2019-12-23 21:11 tests/xTB/regtest-4/tmol.inp
-rw-r--r--        6718 2019-12-23 21:11 tests/xTB/regtest-4/H2O-32-xtb-trs4-dyn.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/xTB/regtest-5/
-rw-r--r--        3166 2019-12-23 21:11 tests/xTB/regtest-5/AdeThyvdW.inp
-rw-r--r--         663 2019-12-23 21:11 tests/xTB/regtest-5/TEST_FILES
-rw-r--r--           3 2019-12-23 21:11 tests/xTB/regtest-5/TEST_FILES_RESET
-rw-r--r--        2339 2019-12-23 21:11 tests/xTB/regtest-5/ice2.inp
-rw-r--r--        1339 2019-12-23 21:11 tests/xTB/regtest-5/Ru_geo.inp
-rw-r--r--        2589 2019-12-23 21:11 tests/xTB/regtest-5/ice.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/optimize_input/
drwxrwxr-x           0 2019-12-23 21:21 tests/optimize_input/regtest-1/
-rw-r--r--         912 2019-12-23 21:11 tests/optimize_input/regtest-1/driver-stride.inp
-rw-r--r--        2014 2019-12-23 21:11 tests/optimize_input/regtest-1/argon-fit.inp
-rw-r--r--         359 2019-12-23 21:11 tests/optimize_input/regtest-1/TEST_FILES
-rw-r--r--        1998 2019-12-23 21:11 tests/optimize_input/regtest-1/argon-ref.inp
-rw-r--r--         121 2019-12-23 21:11 tests/optimize_input/regtest-1/TEST_FILES_RESET
-rw-r--r--         851 2019-12-23 21:11 tests/optimize_input/regtest-1/driver.inp
-rw-r--r--         941 2019-12-23 21:11 tests/optimize_input/regtest-1/driver-restart.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/FARMING/
-rw-r--r--         243 2019-12-23 21:11 tests/FARMING/water.pot
drwxrwxr-x           0 2019-12-23 21:21 tests/FARMING/regtest-1/
-rw-r--r--        1313 2019-12-23 21:11 tests/FARMING/regtest-1/farming-8.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/FARMING/regtest-1/dir-3/
-rw-r--r--         849 2019-12-23 21:11 tests/FARMING/regtest-1/dir-3/water.inp
-rw-r--r--        1045 2019-12-23 21:11 tests/FARMING/regtest-1/farming-3.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/FARMING/regtest-1/dir-1/
-rw-r--r--         849 2019-12-23 21:11 tests/FARMING/regtest-1/dir-1/water.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/FARMING/regtest-1/dir-2/
-rw-r--r--         849 2019-12-23 21:11 tests/FARMING/regtest-1/dir-2/water.inp
-rw-r--r--         828 2019-12-23 21:11 tests/FARMING/regtest-1/TEST_FILES
drwxrwxr-x           0 2019-12-23 21:21 tests/FARMING/regtest-1/dir-4/
-rw-r--r--         849 2019-12-23 21:11 tests/FARMING/regtest-1/dir-4/water.inp
-rw-r--r--        1045 2019-12-23 21:11 tests/FARMING/regtest-1/farming-1.inp
-rw-r--r--        1045 2019-12-23 21:11 tests/FARMING/regtest-1/farming-2.inp
-rw-r--r--           0 2019-12-23 21:11 tests/FARMING/regtest-1/TEST_FILES_RESET
drwxrwxr-x           0 2019-12-23 21:21 tests/FARMING/regtest-1/dir-9/
-rw-r--r--         849 2019-12-23 21:11 tests/FARMING/regtest-1/dir-9/water.inp
-rw-r--r--        1061 2019-12-23 21:11 tests/FARMING/regtest-1/farming-7.inp
-rw-r--r--        1088 2019-12-23 21:11 tests/FARMING/regtest-1/farming-5.inp
-rw-r--r--        1049 2019-12-23 21:11 tests/FARMING/regtest-1/farming-4.inp
-rw-r--r--        1162 2019-12-23 21:11 tests/FARMING/regtest-1/farming-6.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/FARMING/regtest-1/dir-6/
-rw-r--r--         849 2019-12-23 21:11 tests/FARMING/regtest-1/dir-6/water.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/FARMING/regtest-1/dir-8/
-rw-r--r--         849 2019-12-23 21:11 tests/FARMING/regtest-1/dir-8/water.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/FARMING/regtest-1/dir-7/
-rw-r--r--         849 2019-12-23 21:11 tests/FARMING/regtest-1/dir-7/water.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/FARMING/regtest-1/dir-5/
-rw-r--r--         849 2019-12-23 21:11 tests/FARMING/regtest-1/dir-5/water.inp
-rw-r--r--         362 2019-12-23 21:11 tests/FARMING/regtest-1/farming-9.inp
-rw-r--r--         237 2019-12-23 21:11 tests/FARMING/water_1.pdb
drwxrwxr-x           0 2019-12-23 21:21 tests/Pimd/
drwxrwxr-x           0 2019-12-23 21:21 tests/Pimd/regtest-1/
-rw-r--r--        1106 2019-12-23 21:11 tests/Pimd/regtest-1/h2o_pint_qs_nve.inp
-rw-r--r--       13390 2019-12-23 21:11 tests/Pimd/regtest-1/lj-test-pot.dat
-rw-r--r--        1323 2019-12-23 21:11 tests/Pimd/regtest-1/he32_only.inp
-rw-r--r--        1324 2019-12-23 21:11 tests/Pimd/regtest-1/h2o_pint_fist_nose_restart.inp
-rw-r--r--        1571 2019-12-23 21:11 tests/Pimd/regtest-1/TEST_FILES
-rw-r--r--        1101 2019-12-23 21:11 tests/Pimd/regtest-1/h2o_pint_fist_nose.inp
-rw-r--r--        1564 2019-12-23 21:11 tests/Pimd/regtest-1/TEST_FILES_RESET
-rw-r--r--        1366 2019-12-23 21:11 tests/Pimd/regtest-1/h2o_pint_constraints_nose.inp
-rw-r--r--        1184 2019-12-23 21:11 tests/Pimd/regtest-1/h2o_pint_qs_nose.inp
-rw-r--r--        1380 2019-12-23 21:11 tests/Pimd/regtest-1/h2o_pint_constraints_exact.inp
-rw-r--r--        1080 2019-12-23 21:11 tests/Pimd/regtest-1/h2o_pint_rpmd.inp
-rw-r--r--        1630 2019-12-23 21:11 tests/Pimd/regtest-1/water-in-helium.inp
-rw-r--r--        1676 2019-12-23 21:11 tests/Pimd/regtest-1/water-in-helium-lastforce.inp
-rw-r--r--        1520 2019-12-23 21:11 tests/Pimd/regtest-1/he32_only_restart.inp
-rw-r--r--        1114 2019-12-23 21:11 tests/Pimd/regtest-1/h2o_pint_exact_harm.inp
-rw-r--r--        1428 2019-12-23 21:11 tests/Pimd/regtest-1/h2o_pint_qs_nose_restart.inp
-rw-r--r--        1930 2019-12-23 21:11 tests/Pimd/regtest-1/water-in-helium-restart.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/Pimd/regtest-2/
-rw-r--r--       76556 2019-12-23 21:11 tests/Pimd/regtest-2/w512_pint_qtb_fp1.inp
-rw-r--r--        2058 2019-12-23 21:11 tests/Pimd/regtest-2/water-in-helium-worm.inp
-rw-r--r--       13390 2019-12-23 21:11 tests/Pimd/regtest-2/lj-test-pot.dat
-rw-r--r--       76923 2019-12-23 21:11 tests/Pimd/regtest-2/w512_pint_gle.inp
-rw-r--r--        1940 2019-12-23 21:11 tests/Pimd/regtest-2/water-micro-helium-therminit.inp
-rw-r--r--       76556 2019-12-23 21:11 tests/Pimd/regtest-2/w512_pint_qtb_fp0.inp
-rw-r--r--        1646 2019-12-23 21:11 tests/Pimd/regtest-2/he32_only_worm.inp
-rw-r--r--        1670 2019-12-23 21:11 tests/Pimd/regtest-2/TEST_FILES
-rw-r--r--        2061 2019-12-23 21:11 tests/Pimd/regtest-2/water-in-helium-striding.inp
-rw-r--r--        1940 2019-12-23 21:11 tests/Pimd/regtest-2/water-micro-helium.inp
-rw-r--r--       76269 2019-12-23 21:11 tests/Pimd/regtest-2/w512_pint_nose.inp
-rw-r--r--        1564 2019-12-23 21:11 tests/Pimd/regtest-2/TEST_FILES_RESET
-rw-r--r--        1616 2019-12-23 21:11 tests/Pimd/regtest-2/centroid_velocity_init.inp
-rw-r--r--       42426 2019-12-23 21:11 tests/Pimd/regtest-2/PIGLET_P12_300K
-rw-r--r--        1420 2019-12-23 21:11 tests/Pimd/regtest-2/he32_density.inp
-rw-r--r--        1856 2019-12-23 21:11 tests/Pimd/regtest-2/he32_only_worm_restart.inp
-rw-r--r--       76428 2019-12-23 21:11 tests/Pimd/regtest-2/w512_pint_pile.inp
-rw-r--r--       76417 2019-12-23 21:11 tests/Pimd/regtest-2/w512_pint_piglet.inp
-rw-r--r--        9304 2019-12-23 21:11 tests/TEST_DIRS
drwxrwxr-x           0 2019-12-23 21:21 tests/FE/
drwxrwxr-x           0 2019-12-23 21:21 tests/FE/regtest-3/
-rw-r--r--        4091 2019-12-23 21:11 tests/FE/regtest-3/ser_s.pot
-rw-r--r--        2351 2019-12-23 21:11 tests/FE/regtest-3/ala_s.psf
-rw-r--r--        2611 2019-12-23 21:11 tests/FE/regtest-3/ser_s.psf
-rw-r--r--         515 2019-12-23 21:11 tests/FE/regtest-3/TEST_FILES
-rw-r--r--         663 2019-12-23 21:11 tests/FE/regtest-3/TEST_FILES_RESET
-rw-r--r--        4820 2019-12-23 21:11 tests/FE/regtest-3/Solv_alch_chng_res.inp
-rw-r--r--         873 2019-12-23 21:11 tests/FE/regtest-3/ala_s.pdb
-rw-r--r--        4727 2019-12-23 21:11 tests/FE/regtest-3/Solv_alch_chng.inp
-rw-r--r--         952 2019-12-23 21:11 tests/FE/regtest-3/ser_s.pdb
-rw-r--r--        3391 2019-12-23 21:11 tests/FE/regtest-3/ala_s.pot
drwxrwxr-x           0 2019-12-23 21:21 tests/FE/regtest-1/
-rw-r--r--      193317 2019-12-23 21:11 tests/FE/regtest-1/ala.pdb
-rw-r--r--        2644 2019-12-23 21:11 tests/FE/regtest-1/Solv_alch_chng_simpl.inp
-rw-r--r--         614 2019-12-23 21:11 tests/FE/regtest-1/TEST_FILES
-rw-r--r--      204157 2019-12-23 21:11 tests/FE/regtest-1/ala.psf
-rw-r--r--        6286 2019-12-23 21:11 tests/FE/regtest-1/ala.pot
-rw-r--r--      194208 2019-12-23 21:11 tests/FE/regtest-1/full.pdb
-rw-r--r--         740 2019-12-23 21:11 tests/FE/regtest-1/TEST_FILES_RESET
-rw-r--r--      193396 2019-12-23 21:11 tests/FE/regtest-1/ser.pdb
-rw-r--r--        3123 2019-12-23 21:11 tests/FE/regtest-1/Solv_alch_chng_dist.inp
-rw-r--r--        6986 2019-12-23 21:11 tests/FE/regtest-1/ser.pot
-rw-r--r--        3093 2019-12-23 21:11 tests/FE/regtest-1/Solv_alch_chng.inp
-rw-r--r--      204418 2019-12-23 21:11 tests/FE/regtest-1/ser.psf
drwxrwxr-x           0 2019-12-23 21:21 tests/FE/regtest-2/
-rw-r--r--         416 2019-12-23 21:11 tests/FE/regtest-2/TEST_FILES
-rw-r--r--         428 2019-12-23 21:11 tests/FE/regtest-2/TEST_FILES_RESET
-rw-r--r--        3526 2019-12-23 21:11 tests/FE/regtest-2/Solv_alch_chng.inp
-rw-r--r--        1969 2019-12-23 21:11 tests/README.md
drwxrwxr-x           0 2019-12-23 21:21 tests/TAMC/
drwxrwxr-x           0 2019-12-23 21:21 tests/TAMC/regtest/
-rw-r--r--         412 2019-12-23 21:11 tests/TAMC/regtest/dimer.xyz
-rw-r--r--         473 2019-12-23 21:11 tests/TAMC/regtest/TEST_FILES
-rw-r--r--         703 2019-12-23 21:11 tests/TAMC/regtest/topology_atoms.psf
-rw-r--r--        7055 2019-12-23 21:11 tests/TAMC/regtest/dimer.inp
-rw-r--r--         517 2019-12-23 21:11 tests/TAMC/regtest/TEST_FILES_RESET
drwxrwxr-x           0 2019-12-23 21:21 tests/QMMM/
drwxrwxr-x           0 2019-12-23 21:21 tests/QMMM/QS/
drwxrwxr-x           0 2019-12-23 21:21 tests/QMMM/QS/regtest-cdft/
-rw-r--r--         472 2019-12-23 21:11 tests/QMMM/QS/regtest-cdft/subsys.inc
-rw-r--r--        2190 2019-12-23 21:11 tests/QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-2.inp
-rw-r--r--        2217 2019-12-23 21:11 tests/QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-1.inp
-rw-r--r--        1091 2019-12-23 21:11 tests/QMMM/QS/regtest-cdft/TEST_FILES
-rw-r--r--        1103 2019-12-23 21:11 tests/QMMM/QS/regtest-cdft/HeH-water-cdft-state-2.inp
-rw-r--r--         181 2019-12-23 21:11 tests/QMMM/QS/regtest-cdft/HeH-water.xyz
-rw-r--r--        1656 2019-12-23 21:11 tests/QMMM/QS/regtest-cdft/dft-common-params.inc
-rw-r--r--        1103 2019-12-23 21:11 tests/QMMM/QS/regtest-cdft/HeH-water-cdft-state-1.inp
-rw-r--r--        2478 2019-12-23 21:11 tests/QMMM/QS/regtest-cdft/becke_qs.inc
-rw-r--r--        1036 2019-12-23 21:11 tests/QMMM/QS/regtest-cdft/HeH-water-noconstraint.inp
-rw-r--r--          32 2019-12-23 21:11 tests/QMMM/QS/regtest-cdft/TEST_FILES_RESET
-rw-r--r--        2362 2019-12-23 21:11 tests/QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-3.inp
-rw-r--r--        1545 2019-12-23 21:11 tests/QMMM/QS/regtest-cdft/mm-common-params.inc
-rw-r--r--         915 2019-12-23 21:11 tests/QMMM/QS/regtest-cdft/qmmm-common-params.inc
-rw-r--r--        2335 2019-12-23 21:11 tests/QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-4.inp
-rw-r--r--         742 2019-12-23 21:11 tests/QMMM/QS/regtest-cdft/HeH-water-noconstraint-dump-1.psf
-rw-r--r--        2491 2019-12-23 21:11 tests/QMMM/QS/qmmm.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QMMM/QS/regtest-3/
-rw-r--r--        1263 2019-12-23 21:11 tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-0.inp
-rw-r--r--        1921 2019-12-23 21:11 tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-9.inp
-rw-r--r--       16284 2019-12-23 21:11 tests/QMMM/QS/regtest-3/sio2-qmmm-gauss-3.inp
-rw-r--r--        1994 2019-12-23 21:11 tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-3.inp
-rw-r--r--       16616 2019-12-23 21:11 tests/QMMM/QS/regtest-3/sio2-qmmm-gauss-2.inp
-rw-r--r--        2164 2019-12-23 21:11 tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-6.inp
-rw-r--r--        2189 2019-12-23 21:11 tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-12.inp
-rw-r--r--        2113 2019-12-23 21:11 tests/QMMM/QS/regtest-3/C11H24-qmmm-gauss-0.inp
-rw-r--r--        1976 2019-12-23 21:11 tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-5.inp
-rw-r--r--        2405 2019-12-23 21:11 tests/QMMM/QS/regtest-3/TEST_FILES
-rw-r--r--        2032 2019-12-23 21:11 tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-10.inp
-rw-r--r--        2514 2019-12-23 21:11 tests/QMMM/QS/regtest-3/water_3_dist.inp
-rw-r--r--        1908 2019-12-23 21:11 tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-11.inp
-rw-r--r--        4506 2019-12-23 21:11 tests/QMMM/QS/regtest-3/constr_hb_qm.inp
-rw-r--r--       10299 2019-12-23 21:11 tests/QMMM/QS/regtest-3/TEST_FILES_RESET
-rw-r--r--       16386 2019-12-23 21:11 tests/QMMM/QS/regtest-3/sio2-qmmm-gauss-1.inp
-rw-r--r--        1921 2019-12-23 21:11 tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-2.inp
-rw-r--r--        2582 2019-12-23 21:11 tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-7.inp
-rw-r--r--        1580 2019-12-23 21:11 tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-1.inp
-rw-r--r--        4506 2019-12-23 21:11 tests/QMMM/QS/regtest-3/constr_hb_mm.inp
-rw-r--r--        4514 2019-12-23 21:11 tests/QMMM/QS/regtest-3/constr.inp
-rw-r--r--        1882 2019-12-23 21:11 tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-4.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QMMM/QS/regtest-gapw/
-rw-r--r--        3587 2019-12-23 21:11 tests/QMMM/QS/regtest-gapw/H2O-qmmm-hfx.inp
-rw-r--r--        2308 2019-12-23 21:11 tests/QMMM/QS/regtest-gapw/C11H24-qmmmgapwall-gauss-0.inp
-rw-r--r--         719 2019-12-23 21:11 tests/QMMM/QS/regtest-gapw/TEST_FILES
-rw-r--r--        2392 2019-12-23 21:11 tests/QMMM/QS/regtest-gapw/C11H24-qmmmgapw-gauss-0.inp
-rw-r--r--        1927 2019-12-23 21:11 tests/QMMM/QS/regtest-gapw/TEST_FILES_RESET
-rw-r--r--        2986 2019-12-23 21:11 tests/QMMM/QS/regtest-gapw/H2O-qmmm-gapw-fdbg.inp
-rw-r--r--         671 2019-12-23 21:11 tests/QMMM/QS/MM_POTENTIAL
drwxrwxr-x           0 2019-12-23 21:21 tests/QMMM/QS/regtest-lrigpw/
-rw-r--r--         428 2019-12-23 21:11 tests/QMMM/QS/regtest-lrigpw/TEST_FILES
-rw-r--r--          10 2019-12-23 21:11 tests/QMMM/QS/regtest-lrigpw/TEST_FILES_RESET
-rw-r--r--        2269 2019-12-23 21:11 tests/QMMM/QS/regtest-lrigpw/C11H24-qmmm-gauss-0-lrigpw.inp
-rw-r--r--        2082 2019-12-23 21:11 tests/QMMM/QS/regtest-lrigpw/BASIS_LRI
drwxrwxr-x           0 2019-12-23 21:21 tests/QMMM/QS/regtest-1/
-rw-r--r--        2219 2019-12-23 21:11 tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-force-mixing-1.inp
-rw-r--r--        2656 2019-12-23 21:11 tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-7.inp
-rw-r--r--        2799 2019-12-23 21:11 tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-16.inp
-rw-r--r--        2704 2019-12-23 21:11 tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-3.inp
-rw-r--r--        2837 2019-12-23 21:11 tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-14.inp
-rw-r--r--        2686 2019-12-23 21:11 tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-2.inp
-rw-r--r--        2702 2019-12-23 21:11 tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-10.inp
-rw-r--r--        2803 2019-12-23 21:11 tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-12.inp
-rw-r--r--        2773 2019-12-23 21:11 tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-9.inp
-rw-r--r--        2600 2019-12-23 21:11 tests/QMMM/QS/regtest-1/TEST_FILES
-rw-r--r--        2821 2019-12-23 21:11 tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-17.inp
-rw-r--r--        2656 2019-12-23 21:11 tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-5.inp
-rw-r--r--        2149 2019-12-23 21:11 tests/QMMM/QS/regtest-1/H2O-qmmm-none-force-mixing-1.inp
-rw-r--r--        7568 2019-12-23 21:11 tests/QMMM/QS/regtest-1/TEST_FILES_RESET
-rw-r--r--        1480 2019-12-23 21:11 tests/QMMM/QS/regtest-1/H2O-qmmm-none-1.inp
-rw-r--r--        2773 2019-12-23 21:11 tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-8.inp
-rw-r--r--        2843 2019-12-23 21:11 tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-18.inp
-rw-r--r--        2037 2019-12-23 21:11 tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-11.inp
-rw-r--r--        1783 2019-12-23 21:11 tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-4.inp
-rw-r--r--        2656 2019-12-23 21:11 tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-6.inp
-rw-r--r--        2694 2019-12-23 21:11 tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-13.inp
-rw-r--r--        2798 2019-12-23 21:11 tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-15.inp
-rw-r--r--        9101 2019-12-23 21:11 tests/QMMM/QS/regtest-1/Ar-qmmm.inp
-rw-r--r--        2996 2019-12-23 21:11 tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-19.inp
-rw-r--r--        2653 2019-12-23 21:11 tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-1.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QMMM/QS/regtest-shell-pol/
-rw-r--r--        4218 2019-12-23 21:11 tests/QMMM/QS/regtest-shell-pol/KCl_64.xyz
-rw-r--r--         538 2019-12-23 21:11 tests/QMMM/QS/regtest-shell-pol/TEST_FILES
-rw-r--r--        4024 2019-12-23 21:11 tests/QMMM/QS/regtest-shell-pol/input_shell.inp
-rw-r--r--        3947 2019-12-23 21:11 tests/QMMM/QS/regtest-shell-pol/input_rigid.inp
-rw-r--r--           0 2019-12-23 21:11 tests/QMMM/QS/regtest-shell-pol/TEST_FILES_RESET
drwxrwxr-x           0 2019-12-23 21:21 tests/QMMM/QS/regtest-4/
-rw-r--r--        3399 2019-12-23 21:11 tests/QMMM/QS/regtest-4/acn-conn-1.inp
-rw-r--r--        2777 2019-12-23 21:11 tests/QMMM/QS/regtest-4/crys_per_qmmm_none.inp
-rw-r--r--        1167 2019-12-23 21:11 tests/QMMM/QS/regtest-4/TEST_FILES
-rw-r--r--        2784 2019-12-23 21:11 tests/QMMM/QS/regtest-4/crys_per_qmmm_anal.inp
-rw-r--r--        2773 2019-12-23 21:11 tests/QMMM/QS/regtest-4/crys_per_qmmm.inp
-rw-r--r--        5482 2019-12-23 21:11 tests/QMMM/QS/regtest-4/TEST_FILES_RESET
-rw-r--r--        1981 2019-12-23 21:11 tests/QMMM/QS/regtest-4/acn-qmmm-re.inp
-rw-r--r--        2759 2019-12-23 21:11 tests/QMMM/QS/regtest-4/crys_per_qmmm_spln.inp
-rw-r--r--        1633 2019-12-23 21:11 tests/QMMM/QS/regtest-4/wat_nacl.inp
-rw-r--r--         844 2019-12-23 21:11 tests/QMMM/QS/FAKE_POTENTIAL
-rw-r--r--       73643 2019-12-23 21:11 tests/QMMM/QS/POTENTIAL
drwxrwxr-x           0 2019-12-23 21:21 tests/QMMM/QS/sample_pdb/
-rw-r--r--         957 2019-12-23 21:11 tests/QMMM/QS/sample_pdb/wat_nacl.pdb
-rw-r--r--         557 2019-12-23 21:11 tests/QMMM/QS/sample_pdb/2H2O.pdb
-rw-r--r--         791 2019-12-23 21:11 tests/QMMM/QS/sample_pdb/solvated_system.pdb
-rw-r--r--        2822 2019-12-23 21:11 tests/QMMM/QS/sample_pdb/C11H24.pdb
-rw-r--r--        1505 2019-12-23 21:11 tests/QMMM/QS/sample_pdb/5H2O.pdb
-rw-r--r--       48664 2019-12-23 21:11 tests/QMMM/QS/sample_pdb/solvated_system2.pdb
-rw-r--r--        1149 2019-12-23 21:11 tests/QMMM/QS/sample_pdb/butane.pdb
-rw-r--r--      190922 2019-12-23 21:11 tests/QMMM/QS/BASIS_SET
drwxrwxr-x           0 2019-12-23 21:21 tests/QMMM/QS/regtest-2-swave/
-rw-r--r--        2676 2019-12-23 21:11 tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-8.inp
-rw-r--r--        2676 2019-12-23 21:11 tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-2.inp
-rw-r--r--        2685 2019-12-23 21:11 tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-11.inp
-rw-r--r--        2676 2019-12-23 21:11 tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-9.inp
-rw-r--r--        2678 2019-12-23 21:11 tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-13.inp
-rw-r--r--        2033 2019-12-23 21:11 tests/QMMM/QS/regtest-2-swave/TEST_FILES
-rw-r--r--        2676 2019-12-23 21:11 tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-3.inp
-rw-r--r--        2685 2019-12-23 21:11 tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-10.inp
-rw-r--r--        2677 2019-12-23 21:11 tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-4.inp
-rw-r--r--        2678 2019-12-23 21:11 tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-16.inp
-rw-r--r--        3837 2019-12-23 21:11 tests/QMMM/QS/regtest-2-swave/TEST_FILES_RESET
-rw-r--r--        2678 2019-12-23 21:11 tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-18.inp
-rw-r--r--        2678 2019-12-23 21:11 tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-15.inp
-rw-r--r--        2676 2019-12-23 21:11 tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-5.inp
-rw-r--r--        2678 2019-12-23 21:11 tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-17.inp
-rw-r--r--        2676 2019-12-23 21:11 tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-6.inp
-rw-r--r--        2676 2019-12-23 21:11 tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-7.inp
-rw-r--r--        2678 2019-12-23 21:11 tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-12.inp
-rw-r--r--        2678 2019-12-23 21:11 tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-14.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QMMM/QS/regtest-image/
-rw-r--r--        4283 2019-12-23 21:11 tests/QMMM/QS/regtest-image/Cu-H2-qmmm-image-1.inp
-rw-r--r--        4321 2019-12-23 21:11 tests/QMMM/QS/regtest-image/Cu-H2-qmmm-image-2.inp
-rw-r--r--        4403 2019-12-23 21:11 tests/QMMM/QS/regtest-image/Cu-H2-qmmm-image-4.inp
-rw-r--r--        4357 2019-12-23 21:11 tests/QMMM/QS/regtest-image/Cu-H2-qmmm-image-3.inp
-rw-r--r--         818 2019-12-23 21:11 tests/QMMM/QS/regtest-image/TEST_FILES
-rw-r--r--        4313 2019-12-23 21:11 tests/QMMM/QS/regtest-image/Cu-H2-qmmm-image-1-gpw.inp
-rw-r--r--         327 2019-12-23 21:11 tests/QMMM/QS/regtest-image/TEST_FILES_RESET
-rw-r--r--        1953 2019-12-23 21:11 tests/QMMM/QS/C4H10-qmmm-gauss.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QMMM/QS/sample_xyz/
-rw-r--r--        4445 2019-12-23 21:11 tests/QMMM/QS/sample_xyz/5H2O_adaptive.xyz
drwxrwxr-x           0 2019-12-23 21:21 tests/QMMM/QS/sample_pot/
-rw-r--r--        2173 2019-12-23 21:11 tests/QMMM/QS/sample_pot/butane.pot
-rw-r--r--        1734 2019-12-23 21:11 tests/QMMM/QS/sample_pot/5H2O.pot
-rw-r--r--        2556 2019-12-23 21:11 tests/QMMM/QS/sample_pot/acn.pot
-rw-r--r--        1734 2019-12-23 21:11 tests/QMMM/QS/sample_pot/2H2O.pot
-rw-r--r--        8613 2019-12-23 21:11 tests/QMMM/QS/Ar-qmmm.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QMMM/QS/sample_psf/
-rw-r--r--        1366 2019-12-23 21:11 tests/QMMM/QS/sample_psf/5H2O.psf
-rw-r--r--         657 2019-12-23 21:11 tests/QMMM/QS/sample_psf/2H2O.psf
-rw-r--r--       10678 2019-12-23 21:11 tests/QMMM/QS/sample_psf/sio2.psf
-rw-r--r--       86773 2019-12-23 21:11 tests/QMMM/QS/GTH_BASIS_SETS
drwxrwxr-x           0 2019-12-23 21:21 tests/QMMM/QS/regtest-2-erf/
-rw-r--r--        2675 2019-12-23 21:11 tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-8.inp
-rw-r--r--        2675 2019-12-23 21:11 tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-2.inp
-rw-r--r--        2684 2019-12-23 21:11 tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-11.inp
-rw-r--r--        2675 2019-12-23 21:11 tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-9.inp
-rw-r--r--        2677 2019-12-23 21:11 tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-13.inp
-rw-r--r--        2012 2019-12-23 21:11 tests/QMMM/QS/regtest-2-erf/TEST_FILES
-rw-r--r--        2675 2019-12-23 21:11 tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-3.inp
-rw-r--r--        2684 2019-12-23 21:11 tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-10.inp
-rw-r--r--        2676 2019-12-23 21:11 tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-4.inp
-rw-r--r--        2677 2019-12-23 21:11 tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-16.inp
-rw-r--r--        4972 2019-12-23 21:11 tests/QMMM/QS/regtest-2-erf/TEST_FILES_RESET
-rw-r--r--        2677 2019-12-23 21:11 tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-18.inp
-rw-r--r--        2677 2019-12-23 21:11 tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-15.inp
-rw-r--r--        2675 2019-12-23 21:11 tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-5.inp
-rw-r--r--        2677 2019-12-23 21:11 tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-17.inp
-rw-r--r--        2675 2019-12-23 21:11 tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-6.inp
-rw-r--r--        2675 2019-12-23 21:11 tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-7.inp
-rw-r--r--        2677 2019-12-23 21:11 tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-12.inp
-rw-r--r--        2677 2019-12-23 21:11 tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-14.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QMMM/xTB/
drwxrwxr-x           0 2019-12-23 21:21 tests/QMMM/xTB/regtest/
-rw-r--r--         946 2019-12-23 21:11 tests/QMMM/xTB/regtest/wdimmc_scc.inp
-rw-r--r--         954 2019-12-23 21:11 tests/QMMM/xTB/regtest/epc_3.inp
-rw-r--r--        2292 2019-12-23 21:11 tests/QMMM/xTB/regtest/fdeb_7.inp
-rw-r--r--        1514 2019-12-23 21:11 tests/QMMM/xTB/regtest/TEST_FILES
-rw-r--r--         920 2019-12-23 21:11 tests/QMMM/xTB/regtest/epc_2.inp
-rw-r--r--         949 2019-12-23 21:11 tests/QMMM/xTB/regtest/wdim_nonscc.inp
-rw-r--r--        2171 2019-12-23 21:11 tests/QMMM/xTB/regtest/fdeb_3.inp
-rw-r--r--         949 2019-12-23 21:11 tests/QMMM/xTB/regtest/wdim_scc.inp
-rw-r--r--        2118 2019-12-23 21:11 tests/QMMM/xTB/regtest/fdeb_5.inp
-rw-r--r--        2113 2019-12-23 21:11 tests/QMMM/xTB/regtest/fdeb_2.inp
-rw-r--r--           2 2019-12-23 21:11 tests/QMMM/xTB/regtest/TEST_FILES_RESET
-rw-r--r--        2171 2019-12-23 21:11 tests/QMMM/xTB/regtest/fdeb_4.inp
-rw-r--r--        2118 2019-12-23 21:11 tests/QMMM/xTB/regtest/fdeb_6.inp
-rw-r--r--         946 2019-12-23 21:11 tests/QMMM/xTB/regtest/wdimmc_nonscc.inp
-rw-r--r--        1118 2019-12-23 21:11 tests/QMMM/xTB/regtest/epc_4.inp
-rw-r--r--         954 2019-12-23 21:11 tests/QMMM/xTB/regtest/epc_1.inp
-rw-r--r--        2166 2019-12-23 21:11 tests/QMMM/xTB/regtest/fdeb_1.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QMMM/xTB/sample_pdb/
-rw-r--r--         474 2019-12-23 21:11 tests/QMMM/xTB/sample_pdb/water_2.pdb
drwxrwxr-x           0 2019-12-23 21:21 tests/QMMM/xTB/sample_pot/
-rw-r--r--         243 2019-12-23 21:11 tests/QMMM/xTB/sample_pot/water.pot
drwxrwxr-x           0 2019-12-23 21:21 tests/QMMM/SE/
drwxrwxr-x           0 2019-12-23 21:21 tests/QMMM/SE/sample_rst/
-rw-r--r--      939393 2019-12-23 21:11 tests/QMMM/SE/sample_rst/Lysozyme_small.rst
drwxrwxr-x           0 2019-12-23 21:21 tests/QMMM/SE/regtest-force-mixing/
-rw-r--r--         521 2019-12-23 21:11 tests/QMMM/SE/regtest-force-mixing/TEST_FILES
-rw-r--r--         353 2019-12-23 21:11 tests/QMMM/SE/regtest-force-mixing/TEST_FILES_RESET
-rw-r--r--       90436 2019-12-23 21:11 tests/QMMM/SE/regtest-force-mixing/tyrosine_NVT.inp
-rw-r--r--        8813 2019-12-23 21:11 tests/QMMM/SE/regtest-force-mixing/Lysozyme_small_NVT.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QMMM/SE/sample_top/
-rw-r--r--     2475187 2019-12-23 21:11 tests/QMMM/SE/sample_top/Lysozyme_small.top
drwxrwxr-x           0 2019-12-23 21:21 tests/QMMM/SE/regtest/
-rw-r--r--        1451 2019-12-23 21:11 tests/QMMM/SE/regtest/mol.inp
-rw-r--r--        1240 2019-12-23 21:11 tests/QMMM/SE/regtest/h2_dbg_-2.inp
-rw-r--r--        1649 2019-12-23 21:11 tests/QMMM/SE/regtest/water_3_walls_q.inp
-rw-r--r--        2160 2019-12-23 21:11 tests/QMMM/SE/regtest/TEST_FILES
-rw-r--r--        1569 2019-12-23 21:11 tests/QMMM/SE/regtest/zwitt.inp
-rw-r--r--        1589 2019-12-23 21:11 tests/QMMM/SE/regtest/water_3_fdbg_inv.inp
-rw-r--r--        1558 2019-12-23 21:11 tests/QMMM/SE/regtest/water_3_NOwalls.inp
-rw-r--r--        1634 2019-12-23 21:11 tests/QMMM/SE/regtest/mol_CSVR_gen3.inp
-rw-r--r--        3750 2019-12-23 21:11 tests/QMMM/SE/regtest/TEST_FILES_RESET
-rw-r--r--        1615 2019-12-23 21:11 tests/QMMM/SE/regtest/water_3_walls.inp
-rw-r--r--        1634 2019-12-23 21:11 tests/QMMM/SE/regtest/mol_CSVR_gen2.inp
-rw-r--r--        1630 2019-12-23 21:11 tests/QMMM/SE/regtest/water_3_full.inp
-rw-r--r--        1301 2019-12-23 21:11 tests/QMMM/SE/regtest/water_3_fdbg.inp
-rw-r--r--        1075 2019-12-23 21:11 tests/QMMM/SE/regtest/water_3.inp
-rw-r--r--        1665 2019-12-23 21:11 tests/QMMM/SE/regtest/water_3_full_num.inp
-rw-r--r--        1492 2019-12-23 21:11 tests/QMMM/SE/regtest/mol_sph_cut.inp
-rw-r--r--        1225 2019-12-23 21:11 tests/QMMM/SE/regtest/h2_dbg_0.inp
-rw-r--r--        1689 2019-12-23 21:11 tests/QMMM/SE/regtest/mol_CSVR_gen1.inp
-rw-r--r--        1242 2019-12-23 21:11 tests/QMMM/SE/regtest/h2_dbg_-2_2.inp
-rw-r--r--        1344 2019-12-23 21:11 tests/QMMM/SE/regtest/h2_dbg_1.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QMMM/SE/sample_pdb/
-rw-r--r--      326260 2019-12-23 21:11 tests/QMMM/SE/sample_pdb/tyrosine_NVT.pdb
-rw-r--r--      395963 2019-12-23 21:11 tests/QMMM/SE/sample_pdb/mol.pdb
-rw-r--r--         632 2019-12-23 21:11 tests/QMMM/SE/sample_pdb/NH3.pdb
-rw-r--r--        1205 2019-12-23 21:11 tests/QMMM/SE/sample_pdb/zwitt.pdb
drwxrwxr-x           0 2019-12-23 21:21 tests/QMMM/SE/regtest_2/
-rw-r--r--        1409 2019-12-23 21:11 tests/QMMM/SE/regtest_2/nh3_g4x6_excl_qm.inp
-rw-r--r--        1261 2019-12-23 21:11 tests/QMMM/SE/regtest_2/water_fixd_excl_qm.inp
-rw-r--r--        1245 2019-12-23 21:11 tests/QMMM/SE/regtest_2/TEST_FILES
-rw-r--r--        1300 2019-12-23 21:11 tests/QMMM/SE/regtest_2/water_g3x3_excl_mm.inp
-rw-r--r--        1409 2019-12-23 21:11 tests/QMMM/SE/regtest_2/nh3_g4x6_excl_mm.inp
-rw-r--r--        4127 2019-12-23 21:11 tests/QMMM/SE/regtest_2/TEST_FILES_RESET
-rw-r--r--        1261 2019-12-23 21:11 tests/QMMM/SE/regtest_2/water_fixd_excl_mm.inp
-rw-r--r--        1336 2019-12-23 21:11 tests/QMMM/SE/regtest_2/water_colv_excl_mm.inp
-rw-r--r--        1300 2019-12-23 21:11 tests/QMMM/SE/regtest_2/water_g3x3_excl_qm.inp
-rw-r--r--       26410 2019-12-23 21:11 tests/QMMM/SE/regtest_2/Si_tersoff_qmmm.inp
-rw-r--r--        1336 2019-12-23 21:11 tests/QMMM/SE/regtest_2/water_colv_excl_qm.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QMMM/SE/sample_pot/
-rw-r--r--       11990 2019-12-23 21:11 tests/QMMM/SE/sample_pot/mol.pot
-rw-r--r--       39724 2019-12-23 21:11 tests/QMMM/SE/sample_pot/tyrosine.pot
-rw-r--r--        2927 2019-12-23 21:11 tests/QMMM/SE/sample_pot/zwitt.pot
drwxrwxr-x           0 2019-12-23 21:21 tests/QMMM/SE/sample_psf/
-rw-r--r--      763033 2019-12-23 21:11 tests/QMMM/SE/sample_psf/mol.psf
-rw-r--r--      332461 2019-12-23 21:11 tests/QMMM/SE/sample_psf/tyrosine_NVT.psf
-rw-r--r--        2424 2019-12-23 21:11 tests/QMMM/SE/sample_psf/zwitt.psf
drwxrwxr-x           0 2019-12-23 21:21 tests/QMMM/DFTB/
drwxrwxr-x           0 2019-12-23 21:21 tests/QMMM/DFTB/regtest/
-rw-r--r--        1183 2019-12-23 21:11 tests/QMMM/DFTB/regtest/wdimmc_scc.inp
-rw-r--r--        1197 2019-12-23 21:11 tests/QMMM/DFTB/regtest/epc_3.inp
-rw-r--r--        2524 2019-12-23 21:11 tests/QMMM/DFTB/regtest/fdeb_7.inp
-rw-r--r--        1514 2019-12-23 21:11 tests/QMMM/DFTB/regtest/TEST_FILES
-rw-r--r--        1157 2019-12-23 21:11 tests/QMMM/DFTB/regtest/epc_2.inp
-rw-r--r--        1192 2019-12-23 21:11 tests/QMMM/DFTB/regtest/wdim_nonscc.inp
-rw-r--r--        2356 2019-12-23 21:11 tests/QMMM/DFTB/regtest/fdeb_3.inp
-rw-r--r--        1186 2019-12-23 21:11 tests/QMMM/DFTB/regtest/wdim_scc.inp
-rw-r--r--        2350 2019-12-23 21:11 tests/QMMM/DFTB/regtest/fdeb_5.inp
-rw-r--r--        2345 2019-12-23 21:11 tests/QMMM/DFTB/regtest/fdeb_2.inp
-rw-r--r--         382 2019-12-23 21:11 tests/QMMM/DFTB/regtest/TEST_FILES_RESET
-rw-r--r--        2356 2019-12-23 21:11 tests/QMMM/DFTB/regtest/fdeb_4.inp
-rw-r--r--        2350 2019-12-23 21:11 tests/QMMM/DFTB/regtest/fdeb_6.inp
-rw-r--r--        1189 2019-12-23 21:11 tests/QMMM/DFTB/regtest/wdimmc_nonscc.inp
-rw-r--r--        1355 2019-12-23 21:11 tests/QMMM/DFTB/regtest/epc_4.inp
-rw-r--r--        1191 2019-12-23 21:11 tests/QMMM/DFTB/regtest/epc_1.inp
-rw-r--r--        2351 2019-12-23 21:11 tests/QMMM/DFTB/regtest/fdeb_1.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/QMMM/DFTB/sample_pdb/
-rw-r--r--         474 2019-12-23 21:11 tests/QMMM/DFTB/sample_pdb/water_2.pdb
drwxrwxr-x           0 2019-12-23 21:21 tests/QMMM/DFTB/sample_pot/
-rw-r--r--         243 2019-12-23 21:11 tests/QMMM/DFTB/sample_pot/water.pot
drwxrwxr-x           0 2019-12-23 21:21 tests/SE/
drwxrwxr-x           0 2019-12-23 21:21 tests/SE/sample_xtl/
-rw-r--r--        2363 2019-12-23 21:11 tests/SE/sample_xtl/al2o3-aloxite.xtl
drwxrwxr-x           0 2019-12-23 21:21 tests/SE/regtest-2-1/
-rw-r--r--         719 2019-12-23 21:11 tests/SE/regtest-2-1/nh4.inp
-rw-r--r--         655 2019-12-23 21:11 tests/SE/regtest-2-1/b2h6_pm6.inp
-rw-r--r--         895 2019-12-23 21:11 tests/SE/regtest-2-1/O2-ROKS.inp
-rw-r--r--         552 2019-12-23 21:11 tests/SE/regtest-2-1/h2o.inp
-rw-r--r--         748 2019-12-23 21:11 tests/SE/regtest-2-1/ch4-restart.inp
-rw-r--r--        3190 2019-12-23 21:11 tests/SE/regtest-2-1/TEST_FILES
-rw-r--r--         754 2019-12-23 21:11 tests/SE/regtest-2-1/ch4-ot.inp
-rw-r--r--         609 2019-12-23 21:11 tests/SE/regtest-2-1/ch2o.inp
-rw-r--r--         567 2019-12-23 21:11 tests/SE/regtest-2-1/ch2o_pm6.inp
-rw-r--r--         898 2019-12-23 21:11 tests/SE/regtest-2-1/O2-ROKS-PM6.inp
-rw-r--r--        1436 2019-12-23 21:11 tests/SE/regtest-2-1/st.inp
-rw-r--r--         555 2019-12-23 21:11 tests/SE/regtest-2-1/h2op.inp
-rw-r--r--       11409 2019-12-23 21:11 tests/SE/regtest-2-1/TEST_FILES_RESET
-rw-r--r--        1023 2019-12-23 21:11 tests/SE/regtest-2-1/hcl_ot.inp
-rw-r--r--         548 2019-12-23 21:11 tests/SE/regtest-2-1/hcn.inp
-rw-r--r--        6325 2019-12-23 21:11 tests/SE/regtest-2-1/md.inp
-rw-r--r--         666 2019-12-23 21:11 tests/SE/regtest-2-1/O-ROKS.inp
-rw-r--r--         949 2019-12-23 21:11 tests/SE/regtest-2-1/hcl_z.inp
-rw-r--r--         478 2019-12-23 21:11 tests/SE/regtest-2-1/H2O-PDDG.inp
-rw-r--r--        1301 2019-12-23 21:11 tests/SE/regtest-2-1/h2o_meta.inp
-rw-r--r--         689 2019-12-23 21:11 tests/SE/regtest-2-1/ch4.inp
-rw-r--r--         971 2019-12-23 21:11 tests/SE/regtest-2-1/hcl.inp
-rw-r--r--         514 2019-12-23 21:11 tests/SE/regtest-2-1/hcn_pm6.inp
-rw-r--r--         756 2019-12-23 21:11 tests/SE/regtest-2-1/c2h4.inp
-rw-r--r--         541 2019-12-23 21:11 tests/SE/regtest-2-1/hf.inp
-rw-r--r--         479 2019-12-23 21:11 tests/SE/regtest-2-1/H2O-MNDO.inp
-rw-r--r--        1049 2019-12-23 21:11 tests/SE/regtest-2-1/NO2-ROKS.inp
-rw-r--r--         564 2019-12-23 21:11 tests/SE/regtest-2-1/h2o_lsd.inp
-rw-r--r--         652 2019-12-23 21:11 tests/SE/regtest-2-1/h2o_lsd-ot.inp
-rw-r--r--         484 2019-12-23 21:11 tests/SE/regtest-2-1/hf_z.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/SE/untested_inputs/
-rw-r--r--        1074 2019-12-23 21:11 tests/SE/untested_inputs/H2O-MNDO-R3.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/SE/regtest-4/
-rw-r--r--        1659 2019-12-23 21:11 tests/SE/regtest-4/5ring3.inp
-rw-r--r--        1742 2019-12-23 21:11 tests/SE/regtest-4/6ring3.inp
-rw-r--r--        1950 2019-12-23 21:11 tests/SE/regtest-4/6ring2.inp
-rw-r--r--        2777 2019-12-23 21:11 tests/SE/regtest-4/6ring5.inp
-rw-r--r--        1658 2019-12-23 21:11 tests/SE/regtest-4/5ring2.inp
-rw-r--r--        1331 2019-12-23 21:11 tests/SE/regtest-4/TEST_FILES
-rw-r--r--        1658 2019-12-23 21:11 tests/SE/regtest-4/5ring1.inp
-rw-r--r--        1584 2019-12-23 21:11 tests/SE/regtest-4/4ring2.inp
-rw-r--r--         300 2019-12-23 21:11 tests/SE/regtest-4/TEST_FILES_RESET
-rw-r--r--        1742 2019-12-23 21:11 tests/SE/regtest-4/6ring1.inp
-rw-r--r--        1584 2019-12-23 21:11 tests/SE/regtest-4/4ring.inp
-rw-r--r--        1584 2019-12-23 21:11 tests/SE/regtest-4/4ring1.inp
-rw-r--r--        2128 2019-12-23 21:11 tests/SE/regtest-4/6ring4.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/SE/regtest-3-2/
-rw-r--r--        1198 2019-12-23 21:11 tests/SE/regtest-3-2/O2.inp
-rw-r--r--        1202 2019-12-23 21:11 tests/SE/regtest-3-2/H2O-MNDO-KDSOd.inp
-rw-r--r--        1056 2019-12-23 21:11 tests/SE/regtest-3-2/Periclase.inp
-rw-r--r--        1045 2019-12-23 21:11 tests/SE/regtest-3-2/TEST_FILES
-rw-r--r--        1330 2019-12-23 21:11 tests/SE/regtest-3-2/H2O-3.inp
-rw-r--r--        1052 2019-12-23 21:11 tests/SE/regtest-3-2/Periclase_2.inp
-rw-r--r--        5714 2019-12-23 21:11 tests/SE/regtest-3-2/N3-rp_colvar.inp
-rw-r--r--         973 2019-12-23 21:11 tests/SE/regtest-3-2/TEST_FILES_RESET
-rw-r--r--         842 2019-12-23 21:11 tests/SE/regtest-3-2/H2_check.inp
-rw-r--r--        1243 2019-12-23 21:11 tests/SE/regtest-3-2/LM-KSDO-D.inp
-rw-r--r--        1838 2019-12-23 21:11 tests/SE/regtest-3-2/SiO2.inp
-rw-r--r--        1078 2019-12-23 21:11 tests/SE/regtest-3-2/LM-KSDO.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/SE/regtest-2-2/
-rw-r--r--         913 2019-12-23 21:11 tests/SE/regtest-2-2/FeH_9cat.inp
-rw-r--r--        1243 2019-12-23 21:11 tests/SE/regtest-2-2/sio2.inp
-rw-r--r--        2841 2019-12-23 21:11 tests/SE/regtest-2-2/Pt-cis-2xpet3Cl2-si-noc.inp
-rw-r--r--         887 2019-12-23 21:11 tests/SE/regtest-2-2/Fe2.inp
-rw-r--r--         906 2019-12-23 21:11 tests/SE/regtest-2-2/ZrF2-PM6.inp
-rw-r--r--         817 2019-12-23 21:11 tests/SE/regtest-2-2/Hg_dicat.inp
-rw-r--r--        3411 2019-12-23 21:11 tests/SE/regtest-2-2/TEST_FILES
-rw-r--r--        1806 2019-12-23 21:11 tests/SE/regtest-2-2/scan_zn_1w_cp2k.inp
-rw-r--r--         794 2019-12-23 21:11 tests/SE/regtest-2-2/Hg_dicat3.inp
-rw-r--r--         905 2019-12-23 21:11 tests/SE/regtest-2-2/FeH_1cat.inp
-rw-r--r--         609 2019-12-23 21:11 tests/SE/regtest-2-2/ch2o.inp
-rw-r--r--        1565 2019-12-23 21:11 tests/SE/regtest-2-2/stp6.inp
-rw-r--r--         913 2019-12-23 21:11 tests/SE/regtest-2-2/FeH_8cat.inp
-rw-r--r--           2 2019-12-23 21:11 tests/SE/regtest-2-2/TEST_FILES_RESET
-rw-r--r--         859 2019-12-23 21:11 tests/SE/regtest-2-2/O2-UKS-MNDO-relax_multip.inp
-rw-r--r--         905 2019-12-23 21:11 tests/SE/regtest-2-2/FeH_7cat.inp
-rw-r--r--         796 2019-12-23 21:11 tests/SE/regtest-2-2/Hg_dicat2.inp
-rw-r--r--        1046 2019-12-23 21:11 tests/SE/regtest-2-2/Hg_cat.inp
-rw-r--r--        1572 2019-12-23 21:11 tests/SE/regtest-2-2/stp4.inp
-rw-r--r--        1569 2019-12-23 21:11 tests/SE/regtest-2-2/stp2.inp
-rw-r--r--         913 2019-12-23 21:11 tests/SE/regtest-2-2/2h2o_disp2.inp
-rw-r--r--        1565 2019-12-23 21:11 tests/SE/regtest-2-2/stp1.inp
-rw-r--r--        1490 2019-12-23 21:11 tests/SE/regtest-2-2/c2h5cl.inp
-rw-r--r--        8604 2019-12-23 21:11 tests/SE/regtest-2-2/H2O-32.inp
-rw-r--r--        1580 2019-12-23 21:11 tests/SE/regtest-2-2/stp3.inp
-rw-r--r--        2780 2019-12-23 21:11 tests/SE/regtest-2-2/Pt-cis-2xpet3Cl2.inp
-rw-r--r--         838 2019-12-23 21:11 tests/SE/regtest-2-2/CH3Cl2.inp
-rw-r--r--         887 2019-12-23 21:11 tests/SE/regtest-2-2/FeC.inp
-rw-r--r--        1068 2019-12-23 21:11 tests/SE/regtest-2-2/2h2o_disp3.inp
-rw-r--r--        1346 2019-12-23 21:11 tests/SE/regtest-2-2/zn_1w_debug.inp
-rw-r--r--        2926 2019-12-23 21:11 tests/SE/regtest-2-2/Pt-cis-2xpet3Cl2-si.inp
-rw-r--r--         875 2019-12-23 21:11 tests/SE/regtest-2-2/2h2o_disp1.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/SE/regtest/
-rw-r--r--        2428 2019-12-23 21:11 tests/SE/regtest/ice-ewald-r_cut.inp
-rw-r--r--         741 2019-12-23 21:11 tests/SE/regtest/nh4.inp
-rw-r--r--         939 2019-12-23 21:11 tests/SE/regtest/h2o_gks_p.inp
-rw-r--r--         655 2019-12-23 21:11 tests/SE/regtest/b2h6_pm6.inp
-rw-r--r--        1009 2019-12-23 21:11 tests/SE/regtest/h2o_vib.inp
-rw-r--r--         917 2019-12-23 21:11 tests/SE/regtest/O2-ROKS.inp
-rw-r--r--         574 2019-12-23 21:11 tests/SE/regtest/h2o.inp
-rw-r--r--        4209 2019-12-23 21:11 tests/SE/regtest/geom.inp
-rw-r--r--         853 2019-12-23 21:11 tests/SE/regtest/ch4-restart.inp
-rw-r--r--        2408 2019-12-23 21:11 tests/SE/regtest/ice-ewald-nomol.inp
-rw-r--r--        2502 2019-12-23 21:11 tests/SE/regtest/ice-ewald-mol.inp
-rw-r--r--        4655 2019-12-23 21:11 tests/SE/regtest/TEST_FILES
-rw-r--r--         785 2019-12-23 21:11 tests/SE/regtest/dimer_atprop.inp
-rw-r--r--         751 2019-12-23 21:11 tests/SE/regtest/c2h4_rm1.inp
-rw-r--r--        3790 2019-12-23 21:11 tests/SE/regtest/h2po4.inp
-rw-r--r--         618 2019-12-23 21:11 tests/SE/regtest/h2o_gks.inp
-rw-r--r--         851 2019-12-23 21:11 tests/SE/regtest/h2op_2.inp
-rw-r--r--        1091 2019-12-23 21:11 tests/SE/regtest/brcl.inp
-rw-r--r--        1047 2019-12-23 21:11 tests/SE/regtest/h2o_gks_e.inp
-rw-r--r--         776 2019-12-23 21:11 tests/SE/regtest/ch4-ot.inp
-rw-r--r--         846 2019-12-23 21:11 tests/SE/regtest/sih_y.inp
-rw-r--r--         572 2019-12-23 21:11 tests/SE/regtest/H2O-MNDO-si.inp
-rw-r--r--         631 2019-12-23 21:11 tests/SE/regtest/ch2o.inp
-rw-r--r--         567 2019-12-23 21:11 tests/SE/regtest/ch2o_pm6.inp
-rw-r--r--        1458 2019-12-23 21:11 tests/SE/regtest/st.inp
-rw-r--r--        1064 2019-12-23 21:11 tests/SE/regtest/tio.inp
-rw-r--r--         577 2019-12-23 21:11 tests/SE/regtest/h2op.inp
-rw-r--r--       13888 2019-12-23 21:11 tests/SE/regtest/TEST_FILES_RESET
-rw-r--r--         570 2019-12-23 21:11 tests/SE/regtest/hcn.inp
-rw-r--r--         688 2019-12-23 21:11 tests/SE/regtest/O-ROKS.inp
-rw-r--r--         847 2019-12-23 21:11 tests/SE/regtest/sih_x.inp
-rw-r--r--         711 2019-12-23 21:11 tests/SE/regtest/ch4.inp
-rw-r--r--         575 2019-12-23 21:11 tests/SE/regtest/H2O-MNDOD.inp
-rw-r--r--        1112 2019-12-23 21:11 tests/SE/regtest/hcl.inp
-rw-r--r--         514 2019-12-23 21:11 tests/SE/regtest/hcn_pm6.inp
-rw-r--r--         778 2019-12-23 21:11 tests/SE/regtest/c2h4.inp
-rw-r--r--         563 2019-12-23 21:11 tests/SE/regtest/hf.inp
-rw-r--r--        1087 2019-12-23 21:11 tests/SE/regtest/tio_noheader.inp
-rw-r--r--         501 2019-12-23 21:11 tests/SE/regtest/H2O-MNDO.inp
-rw-r--r--         557 2019-12-23 21:11 tests/SE/regtest/H2O-MNDO-si-nc.inp
-rw-r--r--        1071 2019-12-23 21:11 tests/SE/regtest/NO2-ROKS.inp
-rw-r--r--         586 2019-12-23 21:11 tests/SE/regtest/h2o_lsd.inp
-rw-r--r--         674 2019-12-23 21:11 tests/SE/regtest/h2o_lsd-ot.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/SE/sample_cif/
-rw-r--r--        3176 2019-12-23 21:11 tests/SE/sample_cif/Periclase.cif
-rw-r--r--       18008 2019-12-23 21:11 tests/SE/sample_cif/Co_complex.cif
-rw-r--r--        3304 2019-12-23 21:11 tests/SE/sample_cif/Mercury_phosphide_iodide.cif
drwxrwxr-x           0 2019-12-23 21:21 tests/SE/regtest-3-4/
-rw-r--r--        1100 2019-12-23 21:11 tests/SE/regtest-3-4/Co_complex.inp
-rw-r--r--        1754 2019-12-23 21:11 tests/SE/regtest-3-4/Al2O3.inp
-rw-r--r--         731 2019-12-23 21:11 tests/SE/regtest-3-4/TEST_FILES
-rw-r--r--        3371 2019-12-23 21:11 tests/SE/regtest-3-4/gly_noangvel.inp
-rw-r--r--         841 2019-12-23 21:11 tests/SE/regtest-3-4/TEST_FILES_RESET
-rw-r--r--        7286 2019-12-23 21:11 tests/SE/regtest-3-4/N3_rp_dp_md.inp
-rw-r--r--        6571 2019-12-23 21:11 tests/SE/regtest-3-4/N3_dp_md.inp
-rw-r--r--        1964 2019-12-23 21:11 tests/SE/regtest-3-4/SiO2_lr_quad.inp
-rw-r--r--        6566 2019-12-23 21:11 tests/SE/regtest-3-4/N3_rp_md.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/SE/sample_xyz/
-rw-r--r--        3689 2019-12-23 21:11 tests/SE/sample_xyz/long_mol.xyz
-rw-r--r--        1260 2019-12-23 21:11 tests/SE/sample_xyz/ref_geos.xyz
drwxrwxr-x           0 2019-12-23 21:21 tests/SE/regtest-3-3/
-rw-r--r--        1413 2019-12-23 21:11 tests/SE/regtest-3-3/wfn_ex1.inp
-rw-r--r--        1390 2019-12-23 21:11 tests/SE/regtest-3-3/wfn_ex3.inp
-rw-r--r--        1317 2019-12-23 21:11 tests/SE/regtest-3-3/H2O-4.inp
-rw-r--r--         698 2019-12-23 21:11 tests/SE/regtest-3-3/TEST_FILES
-rw-r--r--        1411 2019-12-23 21:11 tests/SE/regtest-3-3/wfn_ex2.inp
-rw-r--r--        1468 2019-12-23 21:11 tests/SE/regtest-3-3/LiH.inp
-rw-r--r--        1392 2019-12-23 21:11 tests/SE/regtest-3-3/wfn_ex4.inp
-rw-r--r--         513 2019-12-23 21:11 tests/SE/regtest-3-3/TEST_FILES_RESET
drwxrwxr-x           0 2019-12-23 21:21 tests/SE/regtest-3-1/
-rw-r--r--         810 2019-12-23 21:11 tests/SE/regtest-3-1/TEST_FILES
-rw-r--r--         719 2019-12-23 21:11 tests/SE/regtest-3-1/H2O-MNDO-2.inp
-rw-r--r--        1033 2019-12-23 21:11 tests/SE/regtest-3-1/H2.inp
-rw-r--r--           0 2019-12-23 21:11 tests/SE/regtest-3-1/TEST_FILES_RESET
-rw-r--r--        1011 2019-12-23 21:11 tests/SE/regtest-3-1/H2-0.inp
-rw-r--r--        1121 2019-12-23 21:11 tests/SE/regtest-3-1/H2O-MNDO.inp
-rw-r--r--         962 2019-12-23 21:11 tests/SE/regtest-3-1/H-0.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/Fist/
drwxrwxr-x           0 2019-12-23 21:21 tests/Fist/regtest-opt/
-rw-r--r--        8119 2019-12-23 21:11 tests/Fist/regtest-opt/cell_sym_none.inp
-rw-r--r--        4212 2019-12-23 21:11 tests/Fist/regtest-opt/geo_opt_lbfgs.inp
-rw-r--r--        4654 2019-12-23 21:11 tests/Fist/regtest-opt/mc_cs_geo_opt_lbfgs.inp
-rw-r--r--        4258 2019-12-23 21:11 tests/Fist/regtest-opt/geo_opt_cg_2pnt.inp
-rw-r--r--        4599 2019-12-23 21:11 tests/Fist/regtest-opt/cell_opt_bfgs_geo_opt_lbfgs.inp
-rw-r--r--        4424 2019-12-23 21:11 tests/Fist/regtest-opt/cell_opt_direct_cg_2pnt.inp
-rw-r--r--        3993 2019-12-23 21:11 tests/Fist/regtest-opt/cell_opt_constraint_xy.inp
-rw-r--r--        4235 2019-12-23 21:11 tests/Fist/regtest-opt/cs_geo_opt_cg_gold.inp
-rw-r--r--        4457 2019-12-23 21:11 tests/Fist/regtest-opt/cs_cell_opt_direct_cg_2pnt.inp
-rw-r--r--        4200 2019-12-23 21:11 tests/Fist/regtest-opt/geo_opt_cg_fit.inp
-rw-r--r--        8124 2019-12-23 21:11 tests/Fist/regtest-opt/cell_sym_triclinic.inp
-rw-r--r--        4374 2019-12-23 21:11 tests/Fist/regtest-opt/cell_opt_direct_lbfgs.inp
-rw-r--r--        4433 2019-12-23 21:11 tests/Fist/regtest-opt/cs_cell_opt_direct_cg_gold.inp
-rw-r--r--        4959 2019-12-23 21:11 tests/Fist/regtest-opt/TEST_FILES
-rw-r--r--        8120 2019-12-23 21:11 tests/Fist/regtest-opt/cell_sym_cubic.inp
-rw-r--r--        8124 2019-12-23 21:11 tests/Fist/regtest-opt/cell_sym_hexagonal.inp
-rw-r--r--        8125 2019-12-23 21:11 tests/Fist/regtest-opt/cell_sym_tetragonal.inp
-rw-r--r--        4613 2019-12-23 21:11 tests/Fist/regtest-opt/cell_opt_bfgs_geo_opt_bfgs.inp
-rw-r--r--        4645 2019-12-23 21:11 tests/Fist/regtest-opt/cs_cell_opt_bfgs_geo_opt_bfgs.inp
-rw-r--r--        4400 2019-12-23 21:11 tests/Fist/regtest-opt/cell_opt_direct_cg_gold.inp
-rw-r--r--        4410 2019-12-23 21:11 tests/Fist/regtest-opt/cs_cell_opt_direct_bfgs.inp
-rw-r--r--        3991 2019-12-23 21:11 tests/Fist/regtest-opt/cell_opt_constraint_z.inp
-rw-r--r--        8127 2019-12-23 21:11 tests/Fist/regtest-opt/cell_sym_rhombohedral.inp
-rw-r--r--        4377 2019-12-23 21:11 tests/Fist/regtest-opt/cell_opt_direct_bfgs.inp
-rw-r--r--        4209 2019-12-23 21:11 tests/Fist/regtest-opt/cs_geo_opt_lbfgs.inp
-rw-r--r--        8125 2019-12-23 21:11 tests/Fist/regtest-opt/cell_sym_monoclinic.inp
-rw-r--r--        4212 2019-12-23 21:11 tests/Fist/regtest-opt/cs_geo_opt_bfgs.inp
-rw-r--r--        4674 2019-12-23 21:11 tests/Fist/regtest-opt/cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp
-rw-r--r--        3068 2019-12-23 21:11 tests/Fist/regtest-opt/TEST_FILES_RESET
-rw-r--r--        4243 2019-12-23 21:11 tests/Fist/regtest-opt/geo_opt_bfgs.inp
-rw-r--r--        4574 2019-12-23 21:11 tests/Fist/regtest-opt/cell_opt_lbfgs_geo_opt_lbfgs.inp
-rw-r--r--        8127 2019-12-23 21:11 tests/Fist/regtest-opt/cell_sym_orthorhombic.inp
-rw-r--r--        4407 2019-12-23 21:11 tests/Fist/regtest-opt/cs_cell_opt_direct_lbfgs.inp
-rw-r--r--        8128 2019-12-23 21:11 tests/Fist/regtest-opt/cell_sym_tetragonal_bc.inp
-rw-r--r--        4707 2019-12-23 21:11 tests/Fist/regtest-opt/cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp
-rw-r--r--        3997 2019-12-23 21:11 tests/Fist/regtest-opt/cell_opt_constraint_none.inp
-rw-r--r--        8128 2019-12-23 21:11 tests/Fist/regtest-opt/cell_sym_tetragonal_ab.inp
-rw-r--r--        4632 2019-12-23 21:11 tests/Fist/regtest-opt/cs_cell_opt_bfgs_geo_opt_lbfgs.inp
-rw-r--r--        8128 2019-12-23 21:11 tests/Fist/regtest-opt/cell_sym_tetragonal_ac.inp
-rw-r--r--        4624 2019-12-23 21:11 tests/Fist/regtest-opt/cell_opt_cg_2pnt_geo_opt_lbfgs.inp
-rw-r--r--        4233 2019-12-23 21:11 tests/Fist/regtest-opt/cs_geo_opt_cg_fit.inp
-rw-r--r--        4657 2019-12-23 21:11 tests/Fist/regtest-opt/cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp
-rw-r--r--        4202 2019-12-23 21:11 tests/Fist/regtest-opt/geo_opt_cg_gold.inp
-rw-r--r--        8134 2019-12-23 21:11 tests/Fist/regtest-opt/cell_sym_monoclinic_gamma_ab.inp
-rw-r--r--        4259 2019-12-23 21:11 tests/Fist/regtest-opt/cs_geo_opt_cg_2pnt.inp
-rw-r--r--        4607 2019-12-23 21:11 tests/Fist/regtest-opt/cs_cell_opt_lbfgs_geo_opt_lbfgs.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/Fist/regtest-8/
-rw-r--r--        1251 2019-12-23 21:11 tests/Fist/regtest-8/water_vel.inp
-rw-r--r--         534 2019-12-23 21:11 tests/Fist/regtest-8/water.g96
-rw-r--r--        1354 2019-12-23 21:11 tests/Fist/regtest-8/G87_2.inp
-rw-r--r--         360 2019-12-23 21:11 tests/Fist/regtest-8/water.pot
-rw-r--r--         739 2019-12-23 21:11 tests/Fist/regtest-8/TEST_FILES
-rw-r--r--        5020 2019-12-23 21:11 tests/Fist/regtest-8/water.gtop
-rw-r--r--         534 2019-12-23 21:11 tests/Fist/regtest-8/water_vel.g96
-rw-r--r--         900 2019-12-23 21:11 tests/Fist/regtest-8/TEST_FILES_RESET
-rw-r--r--        1361 2019-12-23 21:11 tests/Fist/regtest-8/G96_ei_scale.inp
-rw-r--r--        1352 2019-12-23 21:11 tests/Fist/regtest-8/G87.inp
-rw-r--r--       13440 2019-12-23 21:11 tests/Fist/regtest-8/ala-wat.gtop
-rw-r--r--        1221 2019-12-23 21:11 tests/Fist/regtest-8/water_2.inp
-rw-r--r--        1220 2019-12-23 21:11 tests/Fist/regtest-8/water.inp
-rw-r--r--       46874 2019-12-23 21:11 tests/Fist/regtest-8/ala-wat.g96
-rw-r--r--        1352 2019-12-23 21:11 tests/Fist/regtest-8/G96.inp
-rw-r--r--       74917 2019-12-23 21:11 tests/Fist/water512.inp
-rw-r--r--        6485 2019-12-23 21:11 tests/Fist/H2O-32_ewald.inp
-rw-r--r--        6506 2019-12-23 21:11 tests/Fist/H2O-32_PME.inp
-rw-r--r--        7567 2019-12-23 21:11 tests/Fist/pot_input.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/Fist/regtest-1-4/
-rw-r--r--        1731 2019-12-23 21:11 tests/Fist/regtest-1-4/multipole_dip_qu.dbg_f_rec.inp
-rw-r--r--         899 2019-12-23 21:11 tests/Fist/regtest-1-4/water_charge_array_ewald.inp
-rw-r--r--        1727 2019-12-23 21:11 tests/Fist/regtest-1-4/multipole_dip_qu.dbg_f.inp
-rw-r--r--        1432 2019-12-23 21:11 tests/Fist/regtest-1-4/multipole_dipole.dbg_f_rec.inp
-rw-r--r--        1575 2019-12-23 21:11 tests/Fist/regtest-1-4/multipole_quadrupole.dbg_f_rec.inp
-rw-r--r--         895 2019-12-23 21:11 tests/Fist/regtest-1-4/deca_ala_avg2.inp
-rw-r--r--        1575 2019-12-23 21:11 tests/Fist/regtest-1-4/multipole_quadrupole.dbg_f_real.inp
-rw-r--r--         834 2019-12-23 21:11 tests/Fist/regtest-1-4/water_charge_no_array_pme.inp
-rw-r--r--        1776 2019-12-23 21:11 tests/Fist/regtest-1-4/multipole_ch_dip_qu.dbg_st.inp
-rw-r--r--        2840 2019-12-23 21:11 tests/Fist/regtest-1-4/TEST_FILES
-rw-r--r--         972 2019-12-23 21:11 tests/Fist/regtest-1-4/water_atprop_spme.inp
-rw-r--r--         680 2019-12-23 21:11 tests/Fist/regtest-1-4/deca_ala_noavg.inp
-rw-r--r--         848 2019-12-23 21:11 tests/Fist/regtest-1-4/water_charge_no_array.inp
-rw-r--r--        1432 2019-12-23 21:11 tests/Fist/regtest-1-4/multipole_dipole.dbg_f_real.inp
-rw-r--r--         899 2019-12-23 21:11 tests/Fist/regtest-1-4/water_charge_array.inp
-rw-r--r--         836 2019-12-23 21:11 tests/Fist/regtest-1-4/water_charge_no_array_ewald.inp
-rw-r--r--         893 2019-12-23 21:11 tests/Fist/regtest-1-4/water_charge_array_pme.inp
-rw-r--r--        8248 2019-12-23 21:11 tests/Fist/regtest-1-4/argon_atprop.inp
-rw-r--r--         970 2019-12-23 21:11 tests/Fist/regtest-1-4/water_atprop_pme.inp
-rw-r--r--         330 2019-12-23 21:11 tests/Fist/regtest-1-4/TEST_FILES_RESET
-rw-r--r--        1473 2019-12-23 21:11 tests/Fist/regtest-1-4/multipole_ch_dip.dbg_st.inp
-rw-r--r--        1610 2019-12-23 21:11 tests/Fist/regtest-1-4/multipole_ch_qu.dbg_st.inp
-rw-r--r--        1615 2019-12-23 21:11 tests/Fist/regtest-1-4/multipole_quadrupole.dbg_st.inp
-rw-r--r--         954 2019-12-23 21:11 tests/Fist/regtest-1-4/water_atprop_ewald.inp
-rw-r--r--        1732 2019-12-23 21:11 tests/Fist/regtest-1-4/multipole_dip_qu.dbg_f_real.inp
-rw-r--r--        1570 2019-12-23 21:11 tests/Fist/regtest-1-4/multipole_quadrupole.dbg_f.inp
-rw-r--r--        1281 2019-12-23 21:11 tests/Fist/regtest-1-4/multipole_charge.dbg_st.inp
-rw-r--r--        1429 2019-12-23 21:11 tests/Fist/regtest-1-4/multipole_dipole.dbg_f.inp
-rw-r--r--        1772 2019-12-23 21:11 tests/Fist/regtest-1-4/multipole_dip_qu.dbg_st.inp
-rw-r--r--        1474 2019-12-23 21:11 tests/Fist/regtest-1-4/multipole_dipole.dbg_st.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/Fist/regtest-gauss/
-rw-r--r--        1668 2019-12-23 21:11 tests/Fist/regtest-gauss/gc_.gcd.inp
-rw-r--r--        1667 2019-12-23 21:11 tests/Fist/regtest-gauss/pc_.gq_.inp
-rw-r--r--        1668 2019-12-23 21:11 tests/Fist/regtest-gauss/pc_.gcd.inp
-rw-r--r--        1668 2019-12-23 21:11 tests/Fist/regtest-gauss/gc_.pcd.inp
-rw-r--r--        1852 2019-12-23 21:11 tests/Fist/regtest-gauss/pnt-gss.inp
-rw-r--r--        1889 2019-12-23 21:11 tests/Fist/regtest-gauss/pntcs-pntcs.inp
-rw-r--r--        1669 2019-12-23 21:11 tests/Fist/regtest-gauss/pcd.pcd.inp
-rw-r--r--        1668 2019-12-23 21:11 tests/Fist/regtest-gauss/g_d.p_d.inp
-rw-r--r--        1667 2019-12-23 21:11 tests/Fist/regtest-gauss/pc_.pq_.inp
-rw-r--r--        1890 2019-12-23 21:11 tests/Fist/regtest-gauss/pntcs-gsscs.inp
-rw-r--r--        1667 2019-12-23 21:11 tests/Fist/regtest-gauss/gc_.gq_.inp
-rw-r--r--        1853 2019-12-23 21:11 tests/Fist/regtest-gauss/gss-gss.inp
-rw-r--r--        1669 2019-12-23 21:11 tests/Fist/regtest-gauss/gcd.gcd.inp
-rw-r--r--        3068 2019-12-23 21:11 tests/Fist/regtest-gauss/TEST_FILES
-rw-r--r--        1853 2019-12-23 21:11 tests/Fist/regtest-gauss/pnt-pnt.inp
-rw-r--r--        1669 2019-12-23 21:11 tests/Fist/regtest-gauss/pcd.gcd.inp
-rw-r--r--         370 2019-12-23 21:11 tests/Fist/regtest-gauss/TEST_FILES_RESET
-rw-r--r--        1866 2019-12-23 21:11 tests/Fist/regtest-gauss/gss-gsscs.inp
-rw-r--r--        1866 2019-12-23 21:11 tests/Fist/regtest-gauss/pnt-gsscs.inp
-rw-r--r--        1866 2019-12-23 21:11 tests/Fist/regtest-gauss/gss-pntcs.inp
-rw-r--r--        1668 2019-12-23 21:11 tests/Fist/regtest-gauss/p_d.g_d.inp
-rw-r--r--        1668 2019-12-23 21:11 tests/Fist/regtest-gauss/p_d.p_d.inp
-rw-r--r--        1669 2019-12-23 21:11 tests/Fist/regtest-gauss/gcd.pcd.inp
-rw-r--r--        1668 2019-12-23 21:11 tests/Fist/regtest-gauss/g_d.g_d.inp
-rw-r--r--        1866 2019-12-23 21:11 tests/Fist/regtest-gauss/pnt-pntcs.inp
-rw-r--r--        1668 2019-12-23 21:11 tests/Fist/regtest-gauss/pc_.pcd.inp
-rw-r--r--        1890 2019-12-23 21:11 tests/Fist/regtest-gauss/gsscs-gsscs.inp
drwxrwxr-x           0 2019-12-23 21:21 tests/Fist/regtest-excl-R/
-rw-r--r--        4587 2019-12-23 21:11 tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp
-rw-r--r--        4586 2019-12-23 21:11 tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp
-rw-r--r--        4587 2019-12-23 21:11 tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp
-rw-r--r--        4586 2019-12-23 21:11 tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp
-rw-r--r--        4587 2019-12-23 21:11 tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp
-rw-r--r--        4588 2019-12-23 21:11 tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp
-rw-r--r--        4585 2019-12-23 21:11 tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp
-rw-r--r--        4586 2019-12-23 21:11 tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp
-rw-r--r--        4586 2019-12-23 21:11 tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp
-rw-r--r--        4442 2019-12-23 21:11 tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-3__SR.inp
-rw-r--r--        4586 2019-12-23 21:11 tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp
-rw-r--r--        4586 2019-12-23 21:11 tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp
-rw-r--r--        4444 2019-12-23 21:11 tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-2__SR.inp
-rw-r--r--        4586 2019-12-23 21:11 tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp
-rw-r--r--        4442 2019-12-23 21:11 tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-3__SR.inp
-rw-r--r--        4443 2019-12-23 21:11 tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-3___R.inp
-rw-r--r--        4586 2019-12-23 21:11 tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp
-rw-r--r--        4442 2019-12-23 21:11 tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-1___R.inp
-rw-r--r--        4586 2019-12-23 21:11 tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp
-rw-r--r--        4442 2019-12-23 21:11 tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-1___R.inp
-rw-r--r--        4443 2019-12-23 21:11 tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-4__SR.inp
-rw-r--r--        6653 2019-12-23 21:11 tests/Fist/regtest-excl-R/TEST_FILES
-rw-r--r--        4587 2019-12-23 21:11 tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp
-rw-r--r--        4442 2019-12-23 21:11 tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-4__SR.inp
-rw-r--r--        4443 2019-12-23 21:11 tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-4___R.inp
-rw-r--r--        4443 2019-12-23 21:11 tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-2__SR.inp
-rw-r--r--        4587 2019-12-23 21:11 tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp
-rw-r--r--        4442 2019-12-23 21:11 tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-1__SR.inp
-rw-r--r--        4586 2019-12-23 21:11 tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp
-rw-r--r--        4586 2019-12-23 21:11 tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp
-rw-r--r--        4442 2019-12-23 21:11 tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-4__SR.inp
-rw-r--r--        4441 2019-12-23 21:11 tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-4___R.inp
-rw-r--r--        4442 2019-12-23 21:11 tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-3___R.inp
-rw-r--r--        4586 2019-12-23 21:11 tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp
-rw-r--r--        4442 2019-12-23 21:11 tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-2__SR.inp
-rw-r--r--         620 2019-12-23 21:11 tests/Fist/regtest-excl-R/TEST_FILES_RESET
-rw-r--r--        4442 2019-12-23 21:11 tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-2___R.inp
-rw-r--r--        4586 2019-12-23 21:11 tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp
-rw-r--r--        4443 2019-12-23 21:11 tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-2___R.inp
-rw-r--r--        4587 2019-12-23 21:11 tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp
-rw-r--r--        4586 2019-12-23 21:11 tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp
-rw-r--r--        4586 2019-12-23 21:11 tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp
-rw-r--r--        4442 2019-12-23 21:11 tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-3___R.inp
-rw-r--r--        4585 2019-12-23 21:11 tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp
-rw-r--r--        4442 2019-12-23 21:11 tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-2__SR.inp
-rw-r--r--        4442 2019-12-23 21:11 tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-1__SR.inp
-rw-r--r--        4586 2019-12-23 21:11 tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp
-rw-r--r--        4586 2019-12-23 21:11 tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp
-rw-r--r--        4442 2019-12-23 21:11 tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-3__SR.inp
-rw-r--r--        4443 2019-12-23 21:11 tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-4___R.inp
-rw-r--r--        4443 2019-12-23 21:11 tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-2___R.inp
-rw-r--r--        4586 2019-12-23 21:11 tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp
-rw-r--r--        4442 2019-12-23 21:11 tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-2___R.inp
-rw-r--r--        4442 2019-12-23 21:11 tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-1__SR.inp
-rw-r--r--        4586 2019-12-23 21:11 tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp
-rw-r--r--        4442 2019-12-23 21:11 tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-1___R.inp
-rw-r--r--