├── .github └── workflows │ ├── build_champ_intel.yml │ ├── build_champ_trexio_qmckl.yml │ ├── build_champ_unit_test.yml │ ├── build_documentation_devel.yml │ ├── debug_champ_intel_and_gnu.yml │ ├── docker-image.yml │ ├── docker-publish.yml │ └── test_python.yml ├── .gitignore ├── .gitmodules ├── CMakeLists.txt ├── CMakeModules ├── FindBanner.cmake ├── FindFortranFormat.cmake ├── FindGitInfo.cmake ├── FindMKL.cmake ├── FindQMCKL.cmake ├── FindSIMD.cmake ├── FindSystemInfo.cmake └── FindTREXIO.cmake ├── CODEOWNERS ├── Code_of_conduct.md ├── Contributing.md ├── Doxyfile ├── LICENSE ├── README.md ├── compile-fujitsu ├── compile-gnu ├── compile-intel ├── compile-intel.qmckl ├── compile-nvfortran ├── docker └── GNU │ └── Dockerfile ├── docs ├── Doxyfile ├── README.md ├── logo_small.jpg ├── notes_jastrow.pdf └── trexio.png ├── lib ├── CMakeLists.txt └── pspline │ ├── CMakeLists.txt │ ├── Makefile.orig │ ├── bcspeval.f │ ├── bcspline.f │ ├── fvtricub.f │ ├── ibc_ck.f │ ├── mktricub.f │ ├── mktricubw.f │ ├── original.tar │ ├── r8bcspeval.f │ ├── r8bcspline.f │ ├── r8fvtricub.f │ ├── r8fvtricub_orig.f │ ├── r8mktricub.f │ ├── r8mktricubw.f │ ├── r8splinck.f │ ├── r8tcspeval.f │ ├── r8tcspline.f │ ├── r8v_spline.f │ ├── r8zonfind.f │ ├── splinck.f │ ├── tcspeval.f │ ├── tcspline.f │ ├── v_spline.f │ └── zonfind.f ├── pool ├── BFD │ ├── BASIS_gamess │ │ ├── BFD_Basis.EXTBAS │ │ ├── BFD_Basis.newH │ │ └── pVDZ │ │ │ ├── Al │ │ │ ├── Ar │ │ │ ├── B │ │ │ ├── Be │ │ │ ├── C │ │ │ ├── Cl │ │ │ ├── F │ │ │ ├── H │ │ │ ├── He │ │ │ ├── Li │ │ │ ├── Mg │ │ │ ├── N │ │ │ ├── Na │ │ │ ├── Ne │ │ │ ├── O │ │ │ ├── P │ │ │ ├── S │ │ │ └── Si │ ├── ECP_champ │ │ ├── BFD.gauss_ecp.dat.Al │ │ ├── BFD.gauss_ecp.dat.Ar │ │ ├── BFD.gauss_ecp.dat.B │ │ ├── BFD.gauss_ecp.dat.Be │ │ ├── BFD.gauss_ecp.dat.C │ │ ├── BFD.gauss_ecp.dat.Cl │ │ ├── BFD.gauss_ecp.dat.F │ │ ├── BFD.gauss_ecp.dat.H │ │ ├── BFD.gauss_ecp.dat.He │ │ ├── BFD.gauss_ecp.dat.Li │ │ ├── BFD.gauss_ecp.dat.Mg │ │ ├── BFD.gauss_ecp.dat.N │ │ ├── BFD.gauss_ecp.dat.Na │ │ ├── BFD.gauss_ecp.dat.Ne │ │ ├── BFD.gauss_ecp.dat.P │ │ ├── BFD.gauss_ecp.dat.S │ │ └── BFD.gauss_ecp.dat.Si │ └── ECP_gamess │ │ ├── Al │ │ ├── Ar │ │ ├── B │ │ ├── Be │ │ ├── C │ │ ├── Cl │ │ ├── F │ │ ├── H │ │ ├── He │ │ ├── Li │ │ ├── Mg │ │ ├── N │ │ ├── Na │ │ ├── Ne │ │ ├── O │ │ ├── P │ │ ├── S │ │ └── Si ├── global.inp ├── jastrow.0 ├── opt.inp └── vmc.inp ├── src ├── CMakeLists.txt ├── INFO.md ├── dmc │ ├── CMakeLists.txt │ ├── acues1.f90 │ ├── acues1_gpop.f90 │ ├── acues1_reduce.f90 │ ├── acuest.f90 │ ├── acuest_gpop.f90 │ ├── assignment.f90 │ ├── averages.f90 │ ├── branching.f90 │ ├── dmc.f90 │ ├── dmc_ae_mov1.f90 │ ├── dmc_ps_mov1.f90 │ ├── dumper.f90 │ ├── dumper_gpop.f90 │ ├── finwrt.f90 │ ├── hpsiedmc.f90 │ ├── init.f90 │ ├── main.f90 │ ├── mc_configs.f90 │ ├── mmpol_dmc.f90 │ ├── mmpol_reduce.f90 │ ├── move_walker.f90 │ ├── multideterminant_tmove.f90 │ ├── nonloc_grid.f90 │ ├── optwf_dmc.f90 │ ├── pcm_dmc.f90 │ ├── pcm_reduce.f90 │ ├── prop_dmc.f90 │ ├── prop_reduce.f90 │ ├── redistribute.f90 │ ├── restart.f90 │ ├── restart_gpop.f90 │ ├── splitj.f90 │ ├── walksav_det.f90 │ ├── walksav_jas.f90 │ └── zerest.f90 ├── module │ ├── CMakeLists.txt │ ├── m_allocation.f90 │ ├── m_atom.f90 │ ├── m_basis.f90 │ ├── m_coefs.f90 │ ├── m_common.f90 │ ├── m_constant.f90 │ ├── m_control.f90 │ ├── m_deriv.f90 │ ├── m_det.f90 │ ├── m_dmc.f90 │ ├── m_efield.f90 │ ├── m_error.f90 │ ├── m_estimators.f90 │ ├── m_ewald.f90 │ ├── m_force.f90 │ ├── m_force_analytic.f90 │ ├── m_force_pth.f90 │ ├── m_gradhess.f90 │ ├── m_grdnt.f90 │ ├── m_grid.f90 │ ├── m_input.f90 │ ├── m_jastrow.f90 │ ├── m_kinds.f90 │ ├── m_metropolis.f90 │ ├── m_mixderiv.f90 │ ├── m_mmpol.f90 │ ├── m_mpi.f90 │ ├── m_mstates.f90 │ ├── m_multiple_geo.f90 │ ├── m_optci.f90 │ ├── m_optorb.f90 │ ├── m_optwf.f90 │ ├── m_optwf_func.f90 │ ├── m_pathak.f90 │ ├── m_pcm.f90 │ ├── m_periodic_table.F90 │ ├── m_prop.f90 │ ├── m_pseudo.f90 │ ├── m_qmckl.F90 │ ├── m_sampling.f90 │ ├── m_save.f90 │ ├── m_slater.f90 │ ├── m_sr.f90 │ ├── m_state_avrg.f90 │ ├── m_timer.f90 │ ├── m_trexio.F90 │ ├── m_vd.f90 │ └── m_vmc.f90 ├── parser │ ├── CMakeLists.txt │ ├── LICENSE │ ├── fdf.F90 │ ├── io_fdf.F90 │ ├── parse.F90 │ ├── prec.F90 │ └── utils.F90 └── vmc │ ├── .vscode │ └── settings.json │ ├── 3dgrid.f90 │ ├── 3dgrid_orbitals.f90 │ ├── CMakeLists.txt │ ├── acuest.f90 │ ├── acuest_reduce.f90 │ ├── acuest_write.f90 │ ├── array_resize_utils.f90 │ ├── array_utils.f90 │ ├── basis_fns.f90 │ ├── bxmatrices.f90 │ ├── cuspexact4.f90 │ ├── cuspinit4.f90 │ ├── davidson.f90 │ ├── davidson_wrap.f90 │ ├── deriv_jastrow1.f90 │ ├── deriv_jastrow4.f90 │ ├── deriv_jastrow_qmckl.f90 │ ├── deriv_nonloc.f90 │ ├── deriv_nonlpsi.f90 │ ├── determinant.f90 │ ├── determinant_psig.f90 │ ├── determinant_psit.f90 │ ├── determinante.f90 │ ├── determinante_psit.f90 │ ├── detsav.f90 │ ├── distances.f90 │ ├── dumper.f90 │ ├── dumper_more.f90 │ ├── efield.f90 │ ├── ewald.f90 │ ├── fetch_parameters.f90 │ ├── fin_reduce.f90 │ ├── find_image.f90 │ ├── finwrt.f90 │ ├── finwrt_more.f90 │ ├── fitting.f90 │ ├── force_analy_reduce.f90 │ ├── force_analytic.f90 │ ├── gammai.f90 │ ├── gauss.f90 │ ├── get_norbterm.f90 │ ├── hpsi.f90 │ ├── hpsie.f90 │ ├── jassav.f90 │ ├── jastrow.f90 │ ├── jastrow1.f90 │ ├── jastrow1e.f90 │ ├── jastrow4.f90 │ ├── jastrow4e.f90 │ ├── jastrow_qmckl.f90 │ ├── jastrowe.f90 │ ├── lapack_wrapper.f90 │ ├── main.f90 │ ├── matinv.f90 │ ├── mc_configs.f90 │ ├── metrop_driftdif.f90 │ ├── metrop_mov1_driftdif.f90 │ ├── metrop_mov1_slat.f90 │ ├── metrop_slat.f90 │ ├── misc_grdnts.f90 │ ├── mmpol.f90 │ ├── mmpol_reduce.f90 │ ├── mmpol_vmc.f90 │ ├── multideterminant.f90 │ ├── multideterminante.f90 │ ├── multiple_states.f90 │ ├── multiply_slmi_mderiv.f90 │ ├── nodes_distance.f90 │ ├── nonloc.f90 │ ├── nonloc_pot.f90 │ ├── nonlpsi.f90 │ ├── olbfgs.f90 │ ├── optci.f90 │ ├── optci_reduce.f90 │ ├── optgeo_convcartzmat.f90 │ ├── optgeo_coords_int.f90 │ ├── optgeo_hessian.f90 │ ├── optgeo_lib.f90 │ ├── optjas.f90 │ ├── optjas_reduce.f90 │ ├── optorb.f90 │ ├── optorb_reduce.f90 │ ├── optwf.f90 │ ├── optwf_dl.f90 │ ├── optwf_handle_wf.f90 │ ├── optwf_lib.f90 │ ├── optwf_lin_dav.f90 │ ├── optwf_lin_dav_extra.f90 │ ├── optwf_lin_dav_more.f90 │ ├── optwf_lin_matrix.f90 │ ├── optwf_matrix_corsamp.f90 │ ├── optwf_mix_sa.f90 │ ├── optwf_olbfgs.f90 │ ├── optwf_olbfgs_more.f90 │ ├── optwf_sr.f90 │ ├── optwf_sr_more.f90 │ ├── optwf_vmc.f90 │ ├── optx_jas_ci.f90 │ ├── optx_jas_ci_reduce.f90 │ ├── optx_jas_orb.f90 │ ├── optx_jas_orb_reduce.f90 │ ├── optx_orb_ci.f90 │ ├── optx_orb_ci_reduce.f90 │ ├── orbitals.f90 │ ├── orbitals_no_qmckl.f90 │ ├── orbitals_qmckl.f90 │ ├── orbitals_qmckl_periodic.f90 │ ├── ortho_orbitals.f90 │ ├── parser.f90 │ ├── pcm.f90 │ ├── pcm_3dgrid.f90 │ ├── pcm_reduce.f90 │ ├── pcm_vmc.f90 │ ├── pot.f90 │ ├── pot_local.f90 │ ├── prop_reduce.f90 │ ├── prop_vmc.f90 │ ├── properties.f90 │ ├── qmmm_bspline.f90 │ ├── qmmm_density.f90 │ ├── qmmm_modules.f90 │ ├── qmmm_placeholder.f90 │ ├── qmmm_pot.f90 │ ├── qmmm_writecube.f90 │ ├── random.f90 │ ├── read_bas_num.f90 │ ├── read_data_parser.f90 │ ├── read_data_trexio.f90 │ ├── readps_gauss.f90 │ ├── regterg.f90 │ ├── rotqua.f90 │ ├── scale_dist.f90 │ ├── set_input_data.f90 │ ├── sites.f90 │ ├── slm.f90 │ ├── splfit.f90 │ ├── spline2.f90 │ ├── store_diag_hs.f90 │ ├── strech.f90 │ ├── verify_orbitals.f90 │ ├── vmc.f90 │ ├── write_orb_loc.f90 │ └── xoroshiro256starstar.c ├── tests ├── CI_test │ ├── CMakeLists.txt │ ├── DMC-C4H6-ci1010_pVTZ-500-dets │ │ ├── DMC_C4H6_ci1010_pVTZ_500-dets_butadiene.sh │ │ ├── TZ_1M_500.det │ │ ├── champ_v3_trexio_order_ci1010_pVTZ_1_orbitals.lcao │ │ ├── ci1010_pVTZ_1_symmetry.sym │ │ ├── conversion │ │ │ ├── BFD-T.bfinfo │ │ │ ├── butadiene.xyz │ │ │ ├── champ_v3_BFD-T_basis_pointers.bfinfo │ │ │ ├── champ_v3_butadiene.xyz │ │ │ ├── champ_v3_trexio_order_ci1010_pVTZ_1_orbitals.lcao │ │ │ ├── ci1010_pVTZ_1_orbitals.lcao │ │ │ └── script_conversion.script │ │ ├── dmc.inp │ │ ├── jastrow.der │ │ ├── jastrow_good_b3lyp.0 │ │ ├── mc_configs │ │ └── pool │ │ │ ├── BFD-T.basis.C │ │ │ ├── BFD-T.basis.H │ │ │ ├── BFD.gauss_ecp.dat.C │ │ │ ├── BFD.gauss_ecp.dat.H │ │ │ ├── champ_v3_BFD-T_basis_pointers.bfinfo │ │ │ ├── champ_v3_butadiene.xyz │ │ │ └── gamess_ci1010_pVTZ_1.hdf5 │ ├── DMC-TREXIO-water-DFT-jas2body_tau0.05 │ │ ├── DMC_TREXIO_H2O_DFT_2body_tau0.05_water.sh │ │ ├── H2O_DFT.hdf5 │ │ ├── champ_v3_trexio_order_orbitals.lcao │ │ ├── conversion │ │ │ ├── champ_v2_H2O_DFT_geom.xyz │ │ │ ├── champ_v2_trexio_H2O_DFT_with_g.bfinfo │ │ │ ├── champ_v3_champ_v2_H2O_DFT_geom.xyz │ │ │ ├── champ_v3_champ_v2_trexio_H2O_DFT_with_g_basis_pointers.bfinfo │ │ │ ├── champ_v3_trexio_order_orbitals.lcao │ │ │ ├── orbitals.final_optall │ │ │ └── script_conversion.script │ │ ├── dmc_h2o_dft_jas2body_tau0.05.inp │ │ ├── jastrow.final_optall │ │ ├── pool │ │ │ ├── BFD-aug-cc-pVDZ.basis.H │ │ │ ├── BFD-aug-cc-pVDZ.basis.O │ │ │ ├── champ_v3_champ_v2_H2O_DFT_geom.xyz │ │ │ ├── champ_v3_champ_v2_trexio_H2O_DFT_with_g_basis_pointers.bfinfo │ │ │ └── orbitals.final_optall │ │ ├── setup │ │ │ ├── H2O_DFT.hdf5 │ │ │ └── trexio_water_dft.script │ │ └── vmc_h2o_dft_jas2body.inp │ ├── VMC-C4H6-ci1010_SDT_pVTZ-1522-dets │ │ ├── VMC_C4H6_ci1010_SDT_pVTZ_1522-dets_butadiene_optimization.update_this_test │ │ ├── champ_v2_gamess_ci1010_SDT_pVTZ_determinants.det │ │ ├── champ_v2_gamess_ci1010_SDT_pVTZ_symmetry.sym │ │ ├── champ_v3_trexio_order_champ_v2_gamess_ci1010_SDT_pVTZ_orbitals.lcao │ │ ├── conversion │ │ │ ├── BFD-T.bfinfo │ │ │ ├── butadiene.xyz │ │ │ ├── champ_v2_gamess_ci1010_SDT_pVTZ_orbitals.lcao │ │ │ ├── champ_v3_BFD-T_basis_pointers.bfinfo │ │ │ ├── champ_v3_butadiene.xyz │ │ │ ├── champ_v3_trexio_order_champ_v2_gamess_ci1010_SDT_pVTZ_orbitals.lcao │ │ │ └── script_conversion.script │ │ ├── jastrow.der │ │ ├── jastrow_good_b3lyp.0 │ │ ├── pool │ │ │ ├── BFD-T.basis.C │ │ │ ├── BFD-T.basis.H │ │ │ ├── BFD.gauss_ecp.dat.C │ │ │ ├── BFD.gauss_ecp.dat.H │ │ │ ├── champ_v3_BFD-T_basis_pointers.bfinfo │ │ │ └── champ_v3_butadiene.xyz │ │ └── vmc_optimization_1522.inp │ ├── VMC-C4H6-ci1010_pVTZ-00500-dets │ │ ├── TZ_1M_500.det │ │ ├── VMC_C4H6_ci1010_pVTZ_500-dets_butadiene_optimization.sh │ │ ├── champ_v3_trexio_order_ci1010_pVTZ_1_orbitals.lcao │ │ ├── ci1010_pVTZ_1_symmetry.sym │ │ ├── conversion │ │ │ ├── BFD-T.bfinfo │ │ │ ├── butadiene.xyz │ │ │ ├── champ_v3_BFD-T_basis_pointers.bfinfo │ │ │ ├── champ_v3_butadiene.xyz │ │ │ ├── champ_v3_trexio_order_ci1010_pVTZ_1_orbitals.lcao │ │ │ ├── ci1010_pVTZ_1_orbitals.lcao │ │ │ └── script_conversion.script │ │ ├── jastrow.der │ │ ├── jastrow_good_b3lyp.0 │ │ ├── pool │ │ │ ├── BFD-T.basis.C │ │ │ ├── BFD-T.basis.H │ │ │ ├── BFD.gauss_ecp.dat.C │ │ │ ├── BFD.gauss_ecp.dat.H │ │ │ ├── champ_v3_BFD-T_basis_pointers.bfinfo │ │ │ ├── champ_v3_butadiene.xyz │ │ │ └── gamess_ci1010_pVTZ_1.hdf5 │ │ └── vmc_optimization_500.inp │ ├── VMC-C4H6-ci1010_pVTZ-05000-dets │ │ ├── TZ_1M_5k.det │ │ ├── VMC_C4H6_ci1010_pVTZ_5000-dets_butadiene_optimization.sh │ │ ├── champ_v3_trexio_order_ci1010_pVTZ_1_orbitals.lcao │ │ ├── ci1010_pVTZ_1_symmetry.sym │ │ ├── conversion │ │ │ ├── BFD-T.bfinfo │ │ │ ├── butadiene.xyz │ │ │ ├── champ_v3_BFD-T_basis_pointers.bfinfo │ │ │ ├── champ_v3_butadiene.xyz │ │ │ ├── champ_v3_trexio_order_ci1010_pVTZ_1_orbitals.lcao │ │ │ ├── ci1010_pVTZ_1_orbitals.lcao │ │ │ └── script_conversion.script │ │ ├── jastrow.der │ │ ├── jastrow_good_b3lyp.0 │ │ ├── pool │ │ │ ├── BFD-T.basis.C │ │ │ ├── BFD-T.basis.H │ │ │ ├── BFD.gauss_ecp.dat.C │ │ │ ├── BFD.gauss_ecp.dat.H │ │ │ ├── champ_v3_BFD-T_basis_pointers.bfinfo │ │ │ ├── champ_v3_butadiene.xyz │ │ │ └── gamess_ci1010_pVTZ_1.hdf5 │ │ └── vmc_optimization_5000.inp │ ├── VMC-C4H6-ci1010_pVTZ-15000-dets │ │ ├── TZ_1M_15k.det │ │ ├── VMC_C4H6_ci1010_pVTZ_15000-dets_butadiene_optimization.sh │ │ ├── champ_v3_trexio_order_ci1010_pVTZ_1_orbitals.lcao │ │ ├── ci1010_pVTZ_1_symmetry.sym │ │ ├── conversion │ │ │ ├── BFD-T.bfinfo │ │ │ ├── butadiene.xyz │ │ │ ├── champ_v3_BFD-T_basis_pointers.bfinfo │ │ │ ├── champ_v3_butadiene.xyz │ │ │ ├── champ_v3_trexio_order_ci1010_pVTZ_1_orbitals.lcao │ │ │ ├── ci1010_pVTZ_1_orbitals.lcao │ │ │ └── script_conversion.script │ │ ├── jastrow.der │ │ ├── jastrow_good_b3lyp.0 │ │ ├── pool │ │ │ ├── BFD-T.basis.C │ │ │ ├── BFD-T.basis.H │ │ │ ├── BFD.gauss_ecp.dat.C │ │ │ ├── BFD.gauss_ecp.dat.H │ │ │ ├── champ_v3_BFD-T_basis_pointers.bfinfo │ │ │ ├── champ_v3_butadiene.xyz │ │ │ └── gamess_ci1010_pVTZ_1.hdf5 │ │ └── vmc_optimization_15000.inp │ ├── VMC-C4H6-ci44_pVQZ_20_dets_12_csf_noopt │ │ ├── VMC_C4H6_ci44_pVQZ_20-dets_12-csf_energy-only_butadiene.sh │ │ ├── champ_v2_gamess_ci44_pVQZ_cart.det │ │ ├── champ_v2_gamess_ci44_pVQZ_cart.sym │ │ ├── champ_v3_trexio_order_champ_v2_gamess_ci44_pVQZ_cart.lcao │ │ ├── conversion │ │ │ ├── butadiene_champ_v2_gamess_ci44_pVQZ_1_geom.xyz │ │ │ ├── champ_v2_gamess_ci44_pVQZ.bfinfo │ │ │ ├── champ_v2_gamess_ci44_pVQZ_cart.lcao │ │ │ ├── champ_v3_butadiene_champ_v2_gamess_ci44_pVQZ_1_geom.xyz │ │ │ ├── champ_v3_champ_v2_gamess_ci44_pVQZ_basis_pointers.bfinfo │ │ │ ├── champ_v3_trexio_order_champ_v2_gamess_ci44_pVQZ_cart.lcao │ │ │ └── script_conversion.script │ │ ├── jastrow.der │ │ ├── jastrow_good_b3lyp.0 │ │ ├── pool │ │ │ ├── BFD-Q.basis.C │ │ │ ├── BFD-Q.basis.H │ │ │ ├── BFD.gauss_ecp.dat.C │ │ │ ├── BFD.gauss_ecp.dat.H │ │ │ ├── champ_v3_butadiene_champ_v2_gamess_ci44_pVQZ_1_geom.xyz │ │ │ └── champ_v3_champ_v2_gamess_ci44_pVQZ_basis_pointers.bfinfo │ │ └── vmc_noopt_ci44.inp │ ├── VMC-C4H6-ci44_pVQZ_20_dets_12_csf_optall │ │ ├── VMC_C4H6_ci44_pVQZ_20-dets_12-csf_optimization_butadiene.sh │ │ ├── champ_v2_gamess_ci44_pVQZ_cart.det │ │ ├── champ_v2_gamess_ci44_pVQZ_cart.sym │ │ ├── champ_v3_trexio_order_champ_v2_gamess_ci44_pVQZ_cart.lcao │ │ ├── conversion │ │ │ ├── butadiene_champ_v2_gamess_ci44_pVQZ_1_geom.xyz │ │ │ ├── champ_v2_gamess_ci44_pVQZ.bfinfo │ │ │ ├── champ_v2_gamess_ci44_pVQZ_cart.lcao │ │ │ ├── champ_v3_butadiene_champ_v2_gamess_ci44_pVQZ_1_geom.xyz │ │ │ ├── champ_v3_champ_v2_gamess_ci44_pVQZ_basis_pointers.bfinfo │ │ │ ├── champ_v3_trexio_order_champ_v2_gamess_ci44_pVQZ_cart.lcao │ │ │ └── script_conversion.script │ │ ├── jastrow.der │ │ ├── jastrow_good_b3lyp.0 │ │ ├── pool │ │ │ ├── BFD-Q.basis.C │ │ │ ├── BFD-Q.basis.H │ │ │ ├── BFD.gauss_ecp.dat.C │ │ │ ├── BFD.gauss_ecp.dat.H │ │ │ ├── champ_v3_butadiene_champ_v2_gamess_ci44_pVQZ_1_geom.xyz │ │ │ └── champ_v3_champ_v2_gamess_ci44_pVQZ_basis_pointers.bfinfo │ │ └── vmc_optall_ci44.inp │ ├── VMC-C4H6-ras1022_Q_optWF+geo-64000dets │ │ ├── VMC_C4H6_ras1022_SDT_pVQZ_geometry_optimization_64000-dets_butadiene.sh │ │ ├── champ_v3_trexio_order_ras1022_SDT_pVQZ_orbitals.lcao │ │ ├── conversion │ │ │ ├── BFD-Q.bfinfo │ │ │ ├── butadiene.xyz │ │ │ ├── champ_v3_BFD-Q_basis_pointers.bfinfo │ │ │ ├── champ_v3_butadiene.xyz │ │ │ ├── champ_v3_trexio_order_ras1022_SDT_pVQZ_orbitals.lcao │ │ │ ├── ras1022_SDT_pVQZ_orbitals.lcao │ │ │ └── script_conversion.script │ │ ├── jastrow.der │ │ ├── jastrow_optimal.1_start │ │ ├── pool │ │ │ ├── BFD-Q.basis.C │ │ │ ├── BFD-Q.basis.H │ │ │ ├── BFD.gauss_ecp.dat.C │ │ │ ├── BFD.gauss_ecp.dat.H │ │ │ ├── champ_v3_BFD-Q_basis_pointers.bfinfo │ │ │ ├── champ_v3_butadiene.xyz │ │ │ └── gamess_ras1022_SDT_pVQZ.hdf5 │ │ ├── ras1022_SDT_pVQZ_determinants_state1.det │ │ ├── ras1022_SDT_pVQZ_symmetry.sym │ │ └── vmc_opt_ras1022_pVQZ_65000.inp │ ├── VMC-H2 │ │ ├── VMC_H2_STO-CVB1_corsamp_hydrogen.sh │ │ ├── VMC_H2_STO-CVB1_energy_hydrogen.sh │ │ ├── champ_v3_trexio_order_rhf.sto_cvb1.lcao │ │ ├── conversion │ │ │ ├── champ_v3_h2.xyz │ │ │ ├── champ_v3_sto_cvb1_basis_pointers.bfinfo │ │ │ ├── champ_v3_trexio_order_rhf.sto_cvb1.lcao │ │ │ ├── h2.xyz │ │ │ ├── rhf.sto_cvb1.lcao │ │ │ ├── script_conversion.script │ │ │ └── sto_cvb1.bfinfo │ │ ├── jastrow.0 │ │ ├── jastrow.der │ │ ├── pool │ │ │ ├── champ_v3_h2.xyz │ │ │ ├── champ_v3_sto_cvb1_basis_pointers.bfinfo │ │ │ └── sto_cvb1.basis.H │ │ ├── revised_vmc.inp │ │ ├── revised_vmc_corsamp.inp │ │ ├── revised_vmc_lin.inp │ │ ├── rhf.det │ │ └── rhf.sto_cvb1.sym │ ├── VMC-HNO-cipsi_322_dets_143_csfs_noopt │ │ ├── VMC-HNO-cipsi_322_dets_143_csfs_noopt.sh │ │ ├── champ_v2_cas129_symmetry.sym │ │ ├── conversion │ │ │ ├── cas129.hdf5 │ │ │ ├── cas129_b3lyp_BFD-dan-normf0-525475-2to300.ezfio.tar.gz │ │ │ ├── cas129_b3lyp_BFD-dan-normf0.out │ │ │ ├── champ_v2_cas129_geom.xyz │ │ │ ├── champ_v2_cas129_symmetry.sym │ │ │ ├── champ_v3_cas129_basis_pointers.bfinfo │ │ │ ├── champ_v3_cas129_trexio_orbitals.lcao │ │ │ └── command_to_convert │ │ ├── description │ │ ├── jastrow.der │ │ ├── pool │ │ │ ├── BFD.basis.H │ │ │ ├── BFD.basis.N │ │ │ ├── BFD.basis.O │ │ │ ├── BFD.gauss_ecp.dat.H │ │ │ ├── BFD.gauss_ecp.dat.N │ │ │ ├── BFD.gauss_ecp.dat.O │ │ │ ├── champ_v2_cas129_geom.xyz │ │ │ └── champ_v3_cas129_basis_pointers.bfinfo │ │ ├── start.det │ │ ├── start.jas │ │ ├── start.orb │ │ └── vmc.inp │ ├── VMC-HNO-cipsi_322_dets_143_csfs_optall │ │ ├── VMC-HNO-cipsi_322_dets_143_csfs_optall.sh │ │ ├── champ_v2_cas129_symmetry.sym │ │ ├── conversion │ │ │ ├── cas129.hdf5 │ │ │ ├── cas129_b3lyp_BFD-dan-normf0-525475-2to300.ezfio.tar.gz │ │ │ ├── cas129_b3lyp_BFD-dan-normf0.out │ │ │ ├── champ_v2_cas129_geom.xyz │ │ │ ├── champ_v2_cas129_symmetry.sym │ │ │ ├── champ_v3_cas129_basis_pointers.bfinfo │ │ │ ├── champ_v3_cas129_trexio_orbitals.lcao │ │ │ └── command_to_convert │ │ ├── description │ │ ├── jastrow.der │ │ ├── more_reference_data │ │ │ ├── E_err_steps05_nblk1000_core_1 │ │ │ ├── E_err_steps05_nblk250_core_1 │ │ │ ├── E_err_steps05_nblk250_core_2 │ │ │ ├── E_err_steps05_nblk500_core_1 │ │ │ ├── E_err_steps10_nblk1000_core_1 │ │ │ ├── READ │ │ │ └── plot_E.p │ │ ├── pool │ │ │ ├── BFD.basis.H │ │ │ ├── BFD.basis.N │ │ │ ├── BFD.basis.O │ │ │ ├── BFD.gauss_ecp.dat.H │ │ │ ├── BFD.gauss_ecp.dat.N │ │ │ ├── BFD.gauss_ecp.dat.O │ │ │ ├── champ_v2_cas129_geom.xyz │ │ │ └── champ_v3_cas129_basis_pointers.bfinfo │ │ ├── start.det │ │ ├── start.jas │ │ ├── start.orb │ │ └── vmc.inp │ ├── VMC-PSB2-36_dets-20_csfs_ci44_BFD-Da │ │ ├── VMC-PSB2-36_dets-20_csfs_ci44_mixn.sh │ │ ├── champ_v2_gamess_PSB2_casci44.det │ │ ├── champ_v2_gamess_PSB2_casci44.sym │ │ ├── champ_v3_trexio_order_champ_v2_gamess_PSB2_casci44.lcao │ │ ├── conversion │ │ │ ├── bfd-dz.bfinfo │ │ │ ├── casci44-dz.geometry.xyz │ │ │ ├── champ_v2_gamess_PSB2_casci44.lcao │ │ │ ├── champ_v3_bfd-dz_basis_pointers.bfinfo │ │ │ ├── champ_v3_casci44-dz.geometry.xyz │ │ │ ├── champ_v3_trexio_order_champ_v2_gamess_PSB2_casci44.lcao │ │ │ └── script_conversion.script │ │ ├── jastrow.der │ │ ├── jastrow_initial │ │ ├── pool │ │ │ ├── BFD.gauss_ecp.dat.C │ │ │ ├── BFD.gauss_ecp.dat.H │ │ │ ├── BFD.gauss_ecp.dat.N │ │ │ ├── bfd-dz.basis.C │ │ │ ├── bfd-dz.basis.H │ │ │ ├── bfd-dz.basis.N │ │ │ ├── champ_v3_bfd-dz_basis_pointers.bfinfo │ │ │ └── champ_v3_casci44-dz.geometry.xyz │ │ └── revised_psb2_mix_n.inp │ ├── VMC-PSB3-400_dets-175_csfs_ci66_BFD-Da │ │ ├── VMC_PSB3_400-dets_175-csfs_ci66_BFD-Da_lin_free_optimization.sh.inactive │ │ ├── VMC_PSB3_400-dets_175-csfs_ci66_BFD-Da_regterg_optimization.inactive │ │ ├── champ_v3_trexio_order_ci66_BFD-Da_sa2.lcao │ │ ├── ci66_BFD-Da_sa2.sym │ │ ├── conversion │ │ │ ├── BFD-Da.bfinfo │ │ │ ├── champ_v3_BFD-Da_basis_pointers.bfinfo │ │ │ ├── champ_v3_psb3_PBE0_cc-pVQZ.xyz │ │ │ ├── champ_v3_trexio_order_ci66_BFD-Da_sa2.lcao │ │ │ ├── ci66_BFD-Da_sa2.lcao │ │ │ ├── psb3_PBE0_cc-pVQZ.xyz │ │ │ └── script_conversion.script │ │ ├── det_optjci │ │ ├── jastrow.der │ │ ├── jastrow_optjci │ │ ├── pool │ │ │ ├── BFD-Da.basis.C │ │ │ ├── BFD-Da.basis.H │ │ │ ├── BFD-Da.basis.N │ │ │ ├── BFD.gauss_ecp.dat.C │ │ │ ├── BFD.gauss_ecp.dat.H │ │ │ ├── BFD.gauss_ecp.dat.N │ │ │ ├── champ_v3_BFD-Da_basis_pointers.bfinfo │ │ │ └── champ_v3_psb3_PBE0_cc-pVQZ.xyz │ │ ├── revised_free.inp │ │ └── revised_regterg.inp │ ├── VMC-TREXIO-CH2O-excited-8724-dets-BFD-aug-cc-pVDZ │ │ ├── COH2_ES.trexio │ │ ├── VMC_CH2O_excited_8724-dets_BFD-aug-cc-pVDZ_formaldehyde_energy.script │ │ ├── VMC_TREXIO_CH2O_excited_8724-dets_BFD-aug-cc-pVDZ_formaldehyde_energy.sh │ │ ├── champ_v2_COH2_ES_determinants.det │ │ ├── champ_v2_COH2_ES_symmetry.sym │ │ ├── champ_v3_trexio_order_champ_v2_COH2_ES_orbitals.lcao │ │ ├── conversion │ │ │ ├── champ_v2_COH2_ES_geom.xyz │ │ │ ├── champ_v2_COH2_ES_orbitals.lcao │ │ │ ├── champ_v2_COH2_ES_with_g.bfinfo │ │ │ ├── champ_v3_champ_v2_COH2_ES_geom.xyz │ │ │ ├── champ_v3_champ_v2_COH2_ES_with_g_basis_pointers.bfinfo │ │ │ ├── champ_v3_trexio_order_champ_v2_COH2_ES_orbitals.lcao │ │ │ └── script_conversion.script │ │ ├── jastrow.der │ │ ├── jastrow.start │ │ ├── pool │ │ │ ├── BFD-aug-cc-pVDZ.basis.C │ │ │ ├── BFD-aug-cc-pVDZ.basis.H │ │ │ ├── BFD-aug-cc-pVDZ.basis.O │ │ │ ├── ECP.gauss_ecp.dat.C │ │ │ ├── ECP.gauss_ecp.dat.H │ │ │ ├── ECP.gauss_ecp.dat.O │ │ │ ├── champ_v3_champ_v2_COH2_ES_geom.xyz │ │ │ └── champ_v3_champ_v2_COH2_ES_with_g_basis_pointers.bfinfo │ │ ├── setup_ES │ │ │ ├── COH2_ES.trexio │ │ │ └── trexio_formaldehyde.script │ │ ├── trexio_vmc_COH2_excited_state.inp │ │ └── vmc_COH2_excited_state.inp │ ├── VMC-TREXIO-CH2O-ground-1862-dets-BFD-aug-cc-pVDZ │ │ ├── COH2_GS.trexio │ │ ├── VMC_TREXIO_CH2O_ground_1862-dets_BFD-aug-cc-pVDZ_formaldehyde_energy.sh │ │ ├── champ_v2_COH2_GS_determinants.det │ │ ├── champ_v2_COH2_GS_symmetry.sym │ │ ├── champ_v2_COH2_GS_trexio_orbitals.lcao │ │ ├── jastrow.der │ │ ├── jastrow.start │ │ ├── pool │ │ │ ├── BFD-aug-cc-pVDZ.basis.C │ │ │ ├── BFD-aug-cc-pVDZ.basis.H │ │ │ ├── BFD-aug-cc-pVDZ.basis.O │ │ │ ├── ECP.gauss_ecp.dat.C │ │ │ ├── ECP.gauss_ecp.dat.H │ │ │ ├── ECP.gauss_ecp.dat.O │ │ │ ├── champ_v2_COH2_GS_basis_pointers.bfinfo │ │ │ ├── champ_v2_COH2_GS_geom.xyz │ │ │ └── champ_v3_COH2_GS_basis_pointers.bfinfo │ │ ├── setup_GS │ │ │ ├── COH2_GS.trexio │ │ │ └── trexio_formaldehyde.script │ │ ├── trexio_vmc_COH2_gs.inp │ │ └── vmc_COH2_gs.inp │ ├── VMC-TREXIO-H2O-3body-Jastrow │ │ ├── VMC_TREXIO_H2O_3body_jastrow_water.sh │ │ ├── jastrow_3body.jas │ │ ├── pool │ │ │ ├── ccECP.gauss_ecp.dat.H │ │ │ └── ccECP.gauss_ecp.dat.O │ │ ├── single.det │ │ ├── vmc.inp │ │ └── water_c2v_LDA.hdf5 │ ├── VMC-TREXIO-H2O-DFT-optall │ │ ├── H2O_DFT.hdf5 │ │ ├── VMC_TREXIO_H2O_DFT_optimization_water.sh │ │ ├── jastrow.der │ │ ├── jastrow.dft_optimal_2body │ │ ├── setup │ │ │ ├── H2O_DFT.hdf5 │ │ │ └── trexio_water_dft.script │ │ └── vmc_h2o_dft_optall.inp │ ├── VMC-TREXIO-QMCKL-C2H6O-optorb │ │ ├── VMC_TREXIO_QMCKL_C2H6O_ethanol_optimization.sh │ │ ├── ethanol.hdf5 │ │ ├── ethanol_rhf.det │ │ ├── jastrow.der │ │ ├── jastrow_optimized.jas │ │ └── vmc_ethanol_opt.inp │ ├── VMC-TREXIO-text-hdf5-backend-comparison │ │ ├── VMC_TREXIO_text_hdf5_backend_comparison_butadiene_energy_ci1010_pVTZ.sh │ │ ├── gamess_butadiene_ci1010_pVTZ.hdf5 │ │ ├── gamess_butadiene_ci1010_pVTZ │ │ │ ├── .lock │ │ │ ├── ao.txt │ │ │ ├── basis.txt │ │ │ ├── determinant.txt │ │ │ ├── determinant_coefficient.txt │ │ │ ├── determinant_coefficient.txt.size │ │ │ ├── determinant_list.txt │ │ │ ├── ecp.txt │ │ │ ├── electron.txt │ │ │ ├── metadata.txt │ │ │ ├── mo.txt │ │ │ └── nucleus.txt │ │ ├── hdf5.sh │ │ ├── jastrow.der │ │ ├── jastrow_good_b3lyp.0 │ │ ├── pool │ │ │ ├── BFD.gauss_ecp.dat.C │ │ │ └── BFD.gauss_ecp.dat.H │ │ ├── text.sh │ │ ├── vmc_opt_ci1010_pVTZ_1522_hdf5.inp │ │ └── vmc_opt_ci1010_pVTZ_1522_text.inp │ └── VMC-jas1-Hlattice-force_analy │ │ ├── VMC-jas1-Hlattice-force_analy.sh │ │ ├── box.txt │ │ ├── determinant.det │ │ ├── force_reference │ │ ├── geo │ │ ├── jastrow_optimal │ │ ├── orbitals_optimal │ │ ├── pool │ │ ├── BASISGRID.basis.H │ │ ├── ECP.gauss_ecp.dat.H │ │ └── basis_pointers.bfinfo │ │ └── vmc.inp ├── CMakeLists.txt └── unit_test │ ├── CMakeLists.txt │ ├── run_tests.sh │ ├── test_electron_repulsion.f90 │ ├── test_matinv.f90 │ └── test_rng.f90 └── tools ├── CMakeLists.txt ├── cartesian_conversion.py ├── check_memory └── gmemchk.awk ├── compare_forces.py ├── compare_value.py ├── convert_lcao_to_trexio.py ├── dmc_walkalize ├── walk_clean.f ├── walkaliz2.f ├── walkaliz3.f ├── walkaliz4.f └── walkaliz5.f ├── forces_shell_scripts ├── gamess_extract_pseudonatorb.sh ├── qmc_optgeo_extract_data_from_Iterdata.sh └── qmc_optgeo_extract_geo_path.sh ├── interface ├── CMakeLists.txt ├── gamess2qmc ├── gamess2qmc_try ├── getvec.pl └── grid2 ├── jastrow_numterms └── nterms4.f ├── trex_tools ├── COH2_GS.trexio ├── _test.py ├── benzene.hdf5 ├── butadiene_ci1010_pVTZ.hdf5 ├── butadiene_ci44_pVDZ.hdf5 ├── script_benzene.sh ├── script_butadiene_ci1010_pVTZ.sh ├── script_butadiene_ci44_pVDZ.sh ├── script_formaldehyde.sh └── trex2champ.py └── zmatrix_tools ├── babel-1.6 ├── README.1ST ├── addh.c ├── addh2.c ├── aromatic.c ├── assbnd.c ├── asstypes.c ├── babel.h ├── bblmacs.h ├── bblmast.h ├── bbltyp.h ├── block.c ├── bndord.c ├── bo.c ├── buildct.c ├── combine.c ├── convert.c ├── delatms.c ├── delh2o.c ├── element.lis ├── filesrch.c ├── fileutil.c ├── gastchg.c ├── gauss.hdr ├── htoend.c ├── int2cart.c ├── intcart.c ├── menus.c ├── miniums.c ├── molwt.c ├── new.lis ├── nodummy.c ├── orient.c ├── precip.c ├── printbad.c ├── progress.c ├── psgvb.hdr ├── quanta.lis ├── rdalch.c ├── rdampout.c ├── rdbalst.c ├── rdbgf.c ├── rdboogie.c ├── rdc3d.c ├── rdcacao.c ├── rdcadpac.c ├── rdcharmm.c ├── rdcsd.c ├── rddock.c ├── rddpdb.c ├── rdelmnts.c ├── rdfdat.c ├── rdfeat.c ├── rdfract.c ├── rdg96.c ├── rdgamout.c ├── rdgauout.c ├── rdgzmat.c ├── rdhin.c ├── rdinsite.c ├── rdint.c ├── rdirc.c ├── rdisis.c ├── rdm3d.c ├── rdmacmod.c ├── rdmacmol.c ├── rdmdl.c ├── rdmicro.c ├── rdmm2.c ├── rdmm2in.c ├── rdmm3.c ├── rdmolen.c ├── rdmopac.c ├── rdmopcrt.c ├── rdpcmod.c ├── rdpdb.c ├── rdprep.c ├── rdpsgout.c ├── rdpsgvin.c ├── rdquanta.c ├── rdschak.c ├── rdshelx.c ├── rdsmiles.c ├── rdspart.c ├── rdspmm.c ├── rdspsemi.c ├── rdsybmol.c ├── rdsybyl.c ├── rdtypes.c ├── rdunichm.c ├── rdwiz.c ├── rdxed.c ├── rdxyz.c ├── renum.c ├── report.c ├── rings.c ├── ringutil.c ├── sets.c ├── smilesto.c ├── spline.c ├── strngutl.c ├── tokenst.c ├── tosmiles.c ├── tree.c ├── typbybo.c ├── types.lis ├── umslist.c ├── utils.c ├── vectors.c ├── wralch.c ├── wrbalst.c ├── wrbgf.c ├── wrbmin.c ├── wrbox.c ├── wrc3d.c ├── wrcacao.c ├── wrcache.c ├── wrcacint.c ├── wrchdrw.c ├── wrcontmp.c ├── wrcsr.c ├── wrcssr.c ├── wrdock.c ├── wrdpdb.c ├── wrfeat.c ├── wrfh.c ├── wrg96.c ├── wrgamess.c ├── wrgau.c ├── wrgaucrt.c ├── wrhin.c ├── wricon.c ├── wrint.c ├── wrisis.c ├── wrm3d.c ├── wrmaccs.c ├── wrmacmod.c ├── wrmcmol.c ├── wrmdl.c ├── wrmicro.c ├── wrmimic.c ├── wrmiv.c ├── wrmm2.c ├── wrmm3.c ├── wrmopac.c ├── wrpcmod.c ├── wrpdb.c ├── wrpsgv.c ├── wrpsgvz.c ├── wrsmiles.c ├── wrspart.c ├── wrsybmol.c ├── wrsybyl.c ├── wrtinker.c ├── wrtorlst.c ├── wrunichm.c ├── wrwiz.c ├── wrxed.c └── wrxyz.c └── src ├── cart2zmat.x ├── cart2zmat_molden.x ├── 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