├── .gitignore ├── .travis.yml ├── AUTHORS ├── COPYING ├── HEADER ├── MANIFEST.in ├── README.md ├── cleancode.sh ├── cleanfiles.sh ├── conda ├── build.sh ├── conda_build_config.yaml └── meta.yaml ├── data ├── basis │ ├── 3-21++g(d).nwchem │ ├── 3-21g(d).nwchem │ ├── 3-21g.gbs │ ├── 3-21g.nwchem │ ├── 4-31g.nwchem │ ├── 6-31++g(d,p).nwchem │ ├── 6-31+g(d).nwchem │ ├── 6-31+g(d,p).nwchem │ ├── 6-31+g.nwchem │ ├── 6-31g(d).nwchem │ ├── 6-31g(d,p).nwchem │ ├── 6-31g.nwchem │ ├── ano-rcc.nwchem │ ├── aug-cc-pcvdz.nwchem │ ├── aug-cc-pcvqz.nwchem │ ├── aug-cc-pcvtz.nwchem │ ├── aug-cc-pv5z.nwchem │ ├── aug-cc-pv6z.nwchem │ ├── aug-cc-pvdz.nwchem │ ├── aug-cc-pvqz.nwchem │ ├── aug-cc-pvtz.nwchem │ ├── cc-pcvdz.nwchem │ ├── cc-pcvqz.nwchem │ ├── cc-pcvtz.nwchem │ ├── cc-pvdz.nwchem │ ├── cc-pvqz.nwchem │ ├── cc-pvtz.nwchem │ ├── def2-qzvp.nwchem │ ├── def2-qzvpd.nwchem │ ├── def2-svpd.nwchem │ ├── def2-tzvp.nwchem │ ├── def2-tzvpd.nwchem │ ├── sto-3g.gbs │ ├── sto-3g.nwchem │ └── sto-6g.nwchem ├── elements.csv ├── examples │ ├── getting_started │ │ └── first.py │ ├── grid │ │ └── expectation_r.py │ ├── hamiltonian │ │ ├── .gitignore │ │ ├── dump_fcidump_ao.py │ │ ├── dump_internal_ao.py │ │ ├── dump_internal_ao_fcidump.py │ │ ├── even_tempered_li.py │ │ ├── hubbard.py │ │ ├── hydrogen_ring.py │ │ ├── load_fcidump_ao.py │ │ └── load_internal_ao.py │ ├── hf_compare │ │ ├── README │ │ ├── compare.py │ │ ├── compare_rt.py │ │ └── mkinputs.py │ ├── hf_dft │ │ ├── .gitignore │ │ ├── rhf_h2_cholesky.py │ │ ├── rhf_n2_dense.py │ │ ├── rhf_water_cholesky.py │ │ ├── rhf_water_dense.py │ │ ├── rks_water_gga.py │ │ ├── rks_water_hybgga.py │ │ ├── rks_water_hybmgga.py │ │ ├── rks_water_lda.py │ │ ├── rks_water_mgga.py │ │ ├── rks_water_numgga.py │ │ ├── rks_water_numlda.py │ │ ├── uhf_methyl_cholesky.py │ │ ├── uhf_methyl_dense.py │ │ ├── uks_methyl_gga.py │ │ ├── uks_methyl_hybgga.py │ │ ├── uks_methyl_hybmgga.py │ │ ├── uks_methyl_lda.py │ │ ├── uks_methyl_mgga.py │ │ ├── uks_methyl_numgga.py │ │ └── uks_methyl_numlda.py │ └── wpart │ │ ├── .gitignore │ │ └── becke.py ├── grids │ ├── tv-13.7-3.txt │ ├── tv-13.7-4.txt │ ├── tv-13.7-5.txt │ ├── tv-13.7-6.txt │ ├── tv-13.7-7.txt │ └── tv-13.7-8.txt ├── refatoms │ ├── Makefile │ ├── README │ └── fixformat.py ├── references.bib └── test │ ├── 2h-azirine-cc.fchk │ ├── 2h-azirine-ci.fchk │ ├── 2h-azirine-mp2.fchk │ ├── 2h-azirine-mp3.fchk │ ├── 2h-azirine.xyz │ ├── CHGCAR.oxygen │ ├── CHGCAR.water │ ├── F.molden │ ├── FCIDUMP.molpro.h2 │ ├── FCIDUMP.molpro.h2-erf │ ├── FCIDUMP.psi4.h2 │ ├── LOCPOT.oxygen │ ├── POSCAR.cubicbn_cartesian │ ├── POSCAR.cubicbn_direct │ ├── POSCAR.water │ ├── aelta.cube │ ├── atom_001_001_hf_lan.fchk │ ├── atom_001_001_hf_sto3g.fchk │ ├── atom_001_002_hf_lan.fchk │ ├── atom_001_002_hf_sto3g.fchk │ ├── atom_006_005_hf_sto3g.fchk │ ├── atom_006_006_hf_sto3g.fchk │ ├── atom_006_007_hf_sto3g.fchk │ ├── atom_008_007_hf_lan.fchk │ ├── atom_008_007_hf_sto3g.fchk │ ├── atom_008_008_hf_lan.fchk │ ├── atom_008_008_hf_sto3g.fchk │ ├── atom_008_009_hf_lan.fchk │ ├── atom_008_009_hf_sto3g.fchk │ ├── atom_008_010_hf_lan.fchk │ ├── atom_014_011_hf_lan.fchk │ ├── atom_014_012_hf_lan.fchk │ ├── atom_014_013_hf_lan.fchk │ ├── atom_014_014_hf_lan.fchk │ ├── atom_o.cp2k.out │ ├── atom_om1.cp2k.out │ ├── atom_om2.cp2k.out │ ├── atom_op1.cp2k.out │ ├── atom_op2.cp2k.out │ ├── atom_si.cp2k.out │ ├── benzene-sto3g.fchk │ ├── carbon_gs_ae_contracted.cp2k.out │ ├── carbon_gs_ae_uncontracted.cp2k.out │ ├── carbon_gs_pp_contracted.cp2k.out │ ├── carbon_gs_pp_uncontracted.cp2k.out │ ├── carbon_sc_ae_contracted.cp2k.out │ ├── carbon_sc_ae_uncontracted.cp2k.out │ ├── carbon_sc_pp_contracted.cp2k.out │ ├── carbon_sc_pp_uncontracted.cp2k.out │ ├── ch3_hf_sto3g.fchk │ ├── ch3_rohf_sto3g_g03.fchk │ ├── co_ccpv5z_cart_hf_g03.fchk │ ├── co_ccpv5z_cart_hf_g03.log │ ├── co_ccpv5z_pure_hf_g03.fchk │ ├── co_ccpv5z_pure_hf_g03.log │ ├── co_pbe_sto3g.fchk │ ├── electron_repulsion_0_2_2_3.json │ ├── electron_repulsion_4_3_2_1.json │ ├── erf_repulsion_0_2_2_3.json │ ├── erf_repulsion_4_3_2_1.json │ ├── ethanol.mkl │ ├── h2.xyz │ ├── h2_ccpvqz.wfn │ ├── h2_sto3g.mkl │ ├── h2o.molden.input │ ├── h2o.xyz │ ├── h2o_sto3g.fchk │ ├── h2o_sto3g.log │ ├── h2o_sto3g.wfn │ ├── h2o_sto3g_decontracted.wfn │ ├── h3_hfs_321g.fchk │ ├── h3_pbe_321g.fchk │ ├── h_sto3g.fchk │ ├── he2_ghost_psi4_1.0.molden │ ├── he_d_orbital.fchk │ ├── he_d_orbital.log │ ├── he_d_orbital.wfn │ ├── he_p_orbital.fchk │ ├── he_p_orbital.log │ ├── he_p_orbital.wfn │ ├── he_s_orbital.fchk │ ├── he_s_orbital.wfn │ ├── he_s_virtual.fchk │ ├── he_s_virtual.wfn │ ├── he_sp_orbital.fchk │ ├── he_sp_orbital.wfn │ ├── he_spd_orbital.fchk │ ├── he_spd_orbital.wfn │ ├── he_spdf_orbital.fchk │ ├── he_spdf_orbital.wfn │ ├── he_spdfgh_orbital.fchk │ ├── he_spdfgh_orbital.wfn │ ├── he_spdfgh_virtual.fchk │ ├── he_spdfgh_virtual.wfn │ ├── helium_hf_sto3g.fchk │ ├── hf_sto3g.fchk │ ├── include_atomdb_cp2k_ppot.inc │ ├── include_atomdb_cp2k_valence.inc │ ├── include_atomdb_gaussian_basis.001_000_00 │ ├── include_atomdb_gaussian_basis.008_000_00 │ ├── jbw_coarse_aedens.cube │ ├── li2.mkl │ ├── li2.molden.input │ ├── li2.xyz │ ├── li_h_3-21G_hf_g09.fchk │ ├── li_sp_orbital.wfn │ ├── li_sp_virtual.wfn │ ├── lif_fci.wfn │ ├── lih_cation_fci.wfn │ ├── methyl.xyz │ ├── methyl_tpss_321g.fchk │ ├── monosilicic_acid_hf_lan.fchk │ ├── n2_hfs_sto3g.fchk │ ├── neon_turbomole_def2-qzvp.molden │ ├── nh3_molden_cart.molden │ ├── nh3_molden_pure.molden │ ├── nh3_molpro2012.molden │ ├── nh3_orca.molden │ ├── nh3_psi4.molden │ ├── nh3_psi4_1.0.molden │ ├── nh3_turbomole.molden │ ├── nitrogen-cc.fchk │ ├── nitrogen-ci.fchk │ ├── nitrogen-mp2.fchk │ ├── nitrogen-mp3.fchk │ ├── o2_cc_pvtz_cart.fchk │ ├── o2_cc_pvtz_pure.fchk │ ├── o2_uhf.wfn │ ├── o2_uhf_virtual.wfn │ ├── pro.atdens │ ├── template_atomdb_cp2k.in │ ├── template_atomdb_gaussian.in │ ├── template_atomdb_orca.in │ ├── water.xyz │ ├── water_b3lyp_ccpvtz.fchk │ ├── water_ccpvdz_cart_hf_g03.fchk │ ├── water_ccpvdz_cart_hf_g03.log │ ├── water_ccpvdz_pure_hf_g03.fchk │ ├── water_ccpvdz_pure_hf_g03.log │ ├── water_dimer_ghost.fchk │ ├── water_element.xyz │ ├── water_hfs_321g.fchk │ ├── water_m05_321g.fchk │ ├── water_number.xyz │ ├── water_sto3g_hf_g03.fchk │ └── water_sto3g_hf_g03.log ├── dependencies.json ├── doc ├── Makefile ├── _static │ └── custom.css ├── _templates │ └── footer.html ├── common.py ├── conf.py ├── doxygen.conf ├── horton.png ├── horton.svg ├── index.rst ├── intro_citing_horton.rst ├── intro_contact_information.rst ├── intro_horton_overview.rst ├── intro_license_information.rst ├── releaseinfo.py ├── tag_source_files.py ├── tech_api.rst ├── tech_dev.rst ├── tech_dev_checklist.rst ├── tech_dev_citing_papers.rst ├── tech_dev_conda_forge.rst ├── tech_dev_cython.rst ├── tech_dev_documentation.rst ├── tech_dev_examples.rst ├── tech_dev_git.rst.template ├── tech_dev_unit_tests.rst ├── tech_ref.rst ├── tech_ref_acronyms.rst ├── tech_ref_contributors.rst ├── tech_ref_dictionary.rst ├── tech_ref_file_formats.rst ├── tech_ref_gaussian_basis.rst ├── tech_ref_grids.rst ├── tech_ref_release_history.rst ├── tech_ref_release_planning.rst ├── update_basis.py ├── update_functionals.py ├── update_grids.py ├── update_hf_dft_examples.py ├── update_install_doc.py ├── update_lib_doc.py ├── update_literature.py ├── user_download_and_install.rst ├── user_download_and_install_linux.rst.template ├── user_download_and_install_mac.rst.template ├── user_download_and_install_package_manager.rst ├── user_download_and_install_setup_cfg.rst ├── user_download_and_install_troubleshooting.rst ├── user_download_and_install_windows.rst.template ├── user_estruct.rst ├── user_estruct_hf_dft.rst ├── user_getting_started.rst ├── user_hamiltonian.rst ├── user_hamiltonian_io.rst ├── user_hamiltonian_model.rst ├── user_hamiltonian_molecular.rst ├── user_other.rst ├── user_other_conversion.rst ├── user_other_numerical_integration.rst ├── user_postproc.rst ├── user_postproc_aim.rst └── user_postproc_espfit.rst ├── horton ├── __init__.py ├── cache.py ├── cell.cpp ├── cell.h ├── cell.pxd ├── cext.pxd ├── cext.pyx ├── constants.py ├── context.py ├── espfit │ ├── __init__.py │ ├── cext.pyx │ ├── cost.py │ ├── electrostatics.cpp │ ├── electrostatics.h │ ├── electrostatics.pxd │ ├── mask.cpp │ ├── mask.h │ ├── mask.pxd │ └── test │ │ ├── __init__.py │ │ ├── test_cext.py │ │ ├── test_cost.py │ │ └── test_mask.py ├── exceptions.py ├── gbasis │ ├── __init__.py │ ├── boys.cpp │ ├── boys.h │ ├── boys.pxd │ ├── boys_inc.cpp │ ├── calc.cpp │ ├── calc.h │ ├── cartpure.cpp │ ├── cartpure.h │ ├── cartpure.pxd │ ├── cext.pyx │ ├── cholesky.cpp │ ├── cholesky.h │ ├── cholesky.pxd │ ├── common.cpp │ ├── common.h │ ├── common.pxd │ ├── fns.cpp │ ├── fns.h │ ├── fns.pxd │ ├── gbasis.cpp │ ├── gbasis.h │ ├── gbasis.pxd │ ├── gbw.cpp │ ├── gbw.h │ ├── gbw.pxd │ ├── gobasis.py │ ├── ints.cpp │ ├── ints.h │ ├── ints.pxd │ ├── iobas.py │ ├── iter_gb.cpp │ ├── iter_gb.h │ ├── iter_gb.pxd │ ├── iter_pow.cpp │ ├── iter_pow.h │ ├── iter_pow.pxd │ └── test │ │ ├── __init__.py │ │ ├── test_boys.py │ │ ├── test_cartpure.py │ │ ├── test_cholesky.py │ │ ├── test_common.py │ │ ├── test_fns.py │ │ ├── test_gbw.py │ │ ├── test_gobasis.py │ │ ├── test_ints.py │ │ ├── test_iobas.py │ │ └── test_iter.py ├── grid │ ├── __init__.py │ ├── atgrid.py │ ├── base.py │ ├── becke.cpp │ ├── becke.h │ ├── becke.pxd │ ├── cext.pxd │ ├── cext.pyx │ ├── cubic_spline.cpp │ ├── cubic_spline.h │ ├── cubic_spline.pxd │ ├── evaluate.cpp │ ├── evaluate.h │ ├── evaluate.pxd │ ├── lebedev_laikov.cpp │ ├── lebedev_laikov.h │ ├── lebedev_laikov.pxd │ ├── molgrid.py │ ├── ode2.cpp │ ├── ode2.h │ ├── ode2.pxd │ ├── ode2.py │ ├── poisson.py │ ├── radial.py │ ├── rtransform.cpp │ ├── rtransform.h │ ├── rtransform.pxd │ ├── test │ │ ├── __init__.py │ │ ├── common.py │ │ ├── test_atgrid.py │ │ ├── test_base.py │ │ ├── test_becke.py │ │ ├── test_cubic_spline.py │ │ ├── test_lebedev_laikov.py │ │ ├── test_molgrid.py │ │ ├── test_ode2.py │ │ ├── test_poisson.py │ │ ├── test_radial.py │ │ ├── test_rtransform.py │ │ ├── test_uniform.py │ │ ├── test_utils.py │ │ └── test_visual.py │ ├── uniform.cpp │ ├── uniform.h │ ├── uniform.pxd │ ├── utils.cpp │ ├── utils.h │ ├── utils.pxd │ ├── utils.py │ └── visual.py ├── io │ ├── __init__.py │ ├── cp2k.py │ ├── cube.py │ ├── gaussian.py │ ├── internal.py │ ├── iodata.py │ ├── lockedh5.py │ ├── molden.py │ ├── molekel.py │ ├── molpro.py │ ├── test │ │ ├── __init__.py │ │ ├── common.py │ │ ├── test_cp2k.py │ │ ├── test_cube.py │ │ ├── test_gaussian.py │ │ ├── test_internal.py │ │ ├── test_iodata.py │ │ ├── test_lockedh5.py │ │ ├── test_molden.py │ │ ├── test_molekel.py │ │ ├── test_molpro.py │ │ ├── test_vasp.py │ │ ├── test_wfn.py │ │ └── test_xyz.py │ ├── utils.py │ ├── vasp.py │ ├── wfn.py │ └── xyz.py ├── log.py ├── meanfield │ ├── __init__.py │ ├── bond_order.py │ ├── builtin.py │ ├── cext.pyx │ ├── convergence.py │ ├── gridgroup.py │ ├── guess.py │ ├── hamiltonian.py │ ├── indextransform.py │ ├── libxc.py │ ├── observable.py │ ├── occ.py │ ├── orbitals.py │ ├── project.py │ ├── response.py │ ├── rotate.py │ ├── scf.py │ ├── scf_cdiis.py │ ├── scf_diis.py │ ├── scf_ediis.py │ ├── scf_ediis2.py │ ├── scf_oda.py │ ├── test │ │ ├── __init__.py │ │ ├── common.py │ │ ├── test_bond_order.py │ │ ├── test_builtin.py │ │ ├── test_gridgroup.py │ │ ├── test_guess.py │ │ ├── test_hamiltonian.py │ │ ├── test_indextransform.py │ │ ├── test_libxc.py │ │ ├── test_observable.py │ │ ├── test_occ.py │ │ ├── test_orbitals.py │ │ ├── test_project.py │ │ ├── test_response.py │ │ ├── test_rotate.py │ │ ├── test_scf.py │ │ ├── test_scf_cdiis.py │ │ ├── test_scf_ediis.py │ │ ├── test_scf_ediis2.py │ │ ├── test_scf_oda.py │ │ └── test_utils.py │ └── utils.py ├── modelhamiltonians │ ├── __init__.py │ ├── physmodham.py │ └── test │ │ ├── __init__.py │ │ └── test_hubbard.py ├── moments.cpp ├── moments.h ├── moments.pxd ├── moments.py ├── nucpot.cpp ├── nucpot.h ├── nucpot.pxd ├── part │ ├── __init__.py │ ├── base.py │ ├── becke.py │ ├── hirshfeld.py │ ├── hirshfeld_i.py │ ├── iterstock.py │ ├── mbis.py │ ├── mulliken.py │ ├── proatomdb.py │ ├── stockholder.py │ └── test │ │ ├── __init__.py │ │ ├── common.py │ │ ├── test_base.py │ │ ├── test_becke.py │ │ ├── test_mbis.py │ │ ├── test_mulliken.py │ │ ├── test_proatomdb.py │ │ └── test_wpart.py ├── periodic.py ├── quadprog.py ├── scripts │ ├── __init__.py │ ├── atomdb.py │ ├── common.py │ ├── espfit.py │ ├── hdf2csv.py │ ├── test │ │ ├── __init__.py │ │ ├── __init___.py │ │ ├── common.py │ │ ├── test_atomdb.py │ │ ├── test_common.py │ │ ├── test_convert.py │ │ ├── test_cubehead.py │ │ ├── test_espfit.py │ │ ├── test_hdf2csv.py │ │ └── test_wpart.py │ └── wpart.py ├── test │ ├── __init__.py │ ├── common.py │ ├── test_cache.py │ ├── test_cell.py │ ├── test_context.py │ ├── test_examples.py │ ├── test_log.py │ ├── test_moments.py │ ├── test_periodic.py │ ├── test_quadprog.py │ └── test_utils.py ├── units.py └── utils.py ├── scripts ├── horton-atomdb.py ├── horton-convert.py ├── horton-cubehead.py ├── horton-esp-cost.py ├── horton-esp-fit.py ├── horton-esp-gen.py ├── horton-esp-test.py ├── horton-hdf2csv.py ├── horton-regression-test.py └── horton-wpart.py ├── setup.py ├── tools ├── __init__.py ├── boys.py ├── codecleaner.py ├── convergence_tester │ ├── make_guesses.py │ ├── plot.py │ └── run_scf.py ├── harmonics.py ├── moments.py ├── qa │ ├── README │ ├── buildkite_build_horton_inplace.sh │ ├── buildkite_build_horton_install.sh │ ├── buildkite_common.sh │ ├── buildkite_doc_test.sh │ ├── buildkite_dynamic_code_analysis.sh │ ├── buildkite_dynamic_code_analysis2.sh │ ├── buildkite_merge_source.sh │ ├── buildkite_static_code_analysis.sh │ ├── buildkite_unit_test.sh │ ├── check_commits.py │ ├── check_names.py │ ├── common.sh │ ├── cpplint.py │ ├── fix_detached_head.sh │ ├── get_master.sh │ ├── install_cppcheck-1.73.sh │ ├── install_deps_extra.py │ ├── install_deps_extra_twobranches.sh │ ├── install_deps_pip.sh │ ├── install_libint-2.0.3.sh │ ├── install_libxc-3.0.0.sh │ ├── pycodestyle.ini │ ├── pylintrc │ ├── remove_old_wheels.py │ ├── simulate_trapdoor_pr.py │ ├── test_all_ancestor.sh │ ├── test_all_feature.sh │ ├── test_all_twobranches.sh │ ├── trapdoor.cfg │ ├── trapdoor.py │ ├── trapdoor_coverage.py │ ├── trapdoor_cppcheck.py │ ├── trapdoor_cpplint.py │ ├── trapdoor_doxygen.py │ ├── trapdoor_import.py │ ├── trapdoor_namespace.py │ ├── trapdoor_pycodestyle.py │ ├── trapdoor_pydocstyle.py │ └── trapdoor_pylint.py ├── stripfchk.py └── test_harmonics.py ├── updateheaders.py ├── updatesite.py └── updateversion.py /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/.gitignore -------------------------------------------------------------------------------- /.travis.yml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/.travis.yml -------------------------------------------------------------------------------- /AUTHORS: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/AUTHORS -------------------------------------------------------------------------------- /COPYING: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/COPYING -------------------------------------------------------------------------------- /HEADER: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/HEADER -------------------------------------------------------------------------------- /MANIFEST.in: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/MANIFEST.in -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/README.md -------------------------------------------------------------------------------- /cleancode.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/cleancode.sh -------------------------------------------------------------------------------- /cleanfiles.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/cleanfiles.sh -------------------------------------------------------------------------------- /conda/build.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/conda/build.sh -------------------------------------------------------------------------------- /conda/conda_build_config.yaml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/conda/conda_build_config.yaml -------------------------------------------------------------------------------- /conda/meta.yaml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/conda/meta.yaml -------------------------------------------------------------------------------- /data/basis/3-21++g(d).nwchem: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/basis/3-21++g(d).nwchem -------------------------------------------------------------------------------- /data/basis/3-21g(d).nwchem: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/basis/3-21g(d).nwchem -------------------------------------------------------------------------------- /data/basis/3-21g.gbs: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/basis/3-21g.gbs -------------------------------------------------------------------------------- /data/basis/3-21g.nwchem: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/basis/3-21g.nwchem -------------------------------------------------------------------------------- /data/basis/4-31g.nwchem: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/basis/4-31g.nwchem -------------------------------------------------------------------------------- /data/basis/6-31++g(d,p).nwchem: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/basis/6-31++g(d,p).nwchem -------------------------------------------------------------------------------- /data/basis/6-31+g(d).nwchem: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/basis/6-31+g(d).nwchem -------------------------------------------------------------------------------- /data/basis/6-31+g(d,p).nwchem: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/basis/6-31+g(d,p).nwchem -------------------------------------------------------------------------------- /data/basis/6-31+g.nwchem: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/basis/6-31+g.nwchem -------------------------------------------------------------------------------- /data/basis/6-31g(d).nwchem: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/basis/6-31g(d).nwchem -------------------------------------------------------------------------------- /data/basis/6-31g(d,p).nwchem: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/basis/6-31g(d,p).nwchem -------------------------------------------------------------------------------- /data/basis/6-31g.nwchem: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/basis/6-31g.nwchem -------------------------------------------------------------------------------- /data/basis/ano-rcc.nwchem: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/basis/ano-rcc.nwchem -------------------------------------------------------------------------------- /data/basis/aug-cc-pcvdz.nwchem: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/basis/aug-cc-pcvdz.nwchem -------------------------------------------------------------------------------- /data/basis/aug-cc-pcvqz.nwchem: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/basis/aug-cc-pcvqz.nwchem -------------------------------------------------------------------------------- /data/basis/aug-cc-pcvtz.nwchem: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/basis/aug-cc-pcvtz.nwchem -------------------------------------------------------------------------------- /data/basis/aug-cc-pv5z.nwchem: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/basis/aug-cc-pv5z.nwchem -------------------------------------------------------------------------------- /data/basis/aug-cc-pv6z.nwchem: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/basis/aug-cc-pv6z.nwchem -------------------------------------------------------------------------------- /data/basis/aug-cc-pvdz.nwchem: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/basis/aug-cc-pvdz.nwchem -------------------------------------------------------------------------------- /data/basis/aug-cc-pvqz.nwchem: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/basis/aug-cc-pvqz.nwchem -------------------------------------------------------------------------------- /data/basis/aug-cc-pvtz.nwchem: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/basis/aug-cc-pvtz.nwchem -------------------------------------------------------------------------------- /data/basis/cc-pcvdz.nwchem: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/basis/cc-pcvdz.nwchem -------------------------------------------------------------------------------- /data/basis/cc-pcvqz.nwchem: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/basis/cc-pcvqz.nwchem -------------------------------------------------------------------------------- /data/basis/cc-pcvtz.nwchem: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/basis/cc-pcvtz.nwchem -------------------------------------------------------------------------------- /data/basis/cc-pvdz.nwchem: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/basis/cc-pvdz.nwchem -------------------------------------------------------------------------------- /data/basis/cc-pvqz.nwchem: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/basis/cc-pvqz.nwchem -------------------------------------------------------------------------------- /data/basis/cc-pvtz.nwchem: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/basis/cc-pvtz.nwchem -------------------------------------------------------------------------------- /data/basis/def2-qzvp.nwchem: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/basis/def2-qzvp.nwchem -------------------------------------------------------------------------------- /data/basis/def2-qzvpd.nwchem: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/basis/def2-qzvpd.nwchem -------------------------------------------------------------------------------- /data/basis/def2-svpd.nwchem: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/basis/def2-svpd.nwchem -------------------------------------------------------------------------------- /data/basis/def2-tzvp.nwchem: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/basis/def2-tzvp.nwchem -------------------------------------------------------------------------------- /data/basis/def2-tzvpd.nwchem: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/basis/def2-tzvpd.nwchem -------------------------------------------------------------------------------- /data/basis/sto-3g.gbs: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/basis/sto-3g.gbs -------------------------------------------------------------------------------- /data/basis/sto-3g.nwchem: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/basis/sto-3g.nwchem -------------------------------------------------------------------------------- /data/basis/sto-6g.nwchem: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/basis/sto-6g.nwchem -------------------------------------------------------------------------------- /data/elements.csv: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/elements.csv -------------------------------------------------------------------------------- /data/examples/getting_started/first.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/examples/getting_started/first.py -------------------------------------------------------------------------------- /data/examples/grid/expectation_r.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/examples/grid/expectation_r.py -------------------------------------------------------------------------------- /data/examples/hamiltonian/.gitignore: -------------------------------------------------------------------------------- 1 | *FCIDUMP* 2 | ring.xyz 3 | -------------------------------------------------------------------------------- /data/examples/hamiltonian/dump_fcidump_ao.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/examples/hamiltonian/dump_fcidump_ao.py -------------------------------------------------------------------------------- /data/examples/hamiltonian/dump_internal_ao.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/examples/hamiltonian/dump_internal_ao.py -------------------------------------------------------------------------------- /data/examples/hamiltonian/dump_internal_ao_fcidump.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/examples/hamiltonian/dump_internal_ao_fcidump.py -------------------------------------------------------------------------------- /data/examples/hamiltonian/even_tempered_li.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/examples/hamiltonian/even_tempered_li.py -------------------------------------------------------------------------------- /data/examples/hamiltonian/hubbard.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/examples/hamiltonian/hubbard.py -------------------------------------------------------------------------------- /data/examples/hamiltonian/hydrogen_ring.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/examples/hamiltonian/hydrogen_ring.py -------------------------------------------------------------------------------- /data/examples/hamiltonian/load_fcidump_ao.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/examples/hamiltonian/load_fcidump_ao.py -------------------------------------------------------------------------------- /data/examples/hamiltonian/load_internal_ao.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/examples/hamiltonian/load_internal_ao.py -------------------------------------------------------------------------------- /data/examples/hf_compare/README: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/examples/hf_compare/README -------------------------------------------------------------------------------- /data/examples/hf_compare/compare.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/examples/hf_compare/compare.py -------------------------------------------------------------------------------- /data/examples/hf_compare/compare_rt.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/examples/hf_compare/compare_rt.py -------------------------------------------------------------------------------- /data/examples/hf_compare/mkinputs.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/examples/hf_compare/mkinputs.py -------------------------------------------------------------------------------- /data/examples/hf_dft/.gitignore: -------------------------------------------------------------------------------- 1 | *.molden 2 | *FCIDUMP* 3 | -------------------------------------------------------------------------------- /data/examples/hf_dft/rhf_h2_cholesky.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/examples/hf_dft/rhf_h2_cholesky.py -------------------------------------------------------------------------------- /data/examples/hf_dft/rhf_n2_dense.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/examples/hf_dft/rhf_n2_dense.py -------------------------------------------------------------------------------- /data/examples/hf_dft/rhf_water_cholesky.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/examples/hf_dft/rhf_water_cholesky.py -------------------------------------------------------------------------------- /data/examples/hf_dft/rhf_water_dense.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/examples/hf_dft/rhf_water_dense.py -------------------------------------------------------------------------------- /data/examples/hf_dft/rks_water_gga.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/examples/hf_dft/rks_water_gga.py -------------------------------------------------------------------------------- /data/examples/hf_dft/rks_water_hybgga.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/examples/hf_dft/rks_water_hybgga.py -------------------------------------------------------------------------------- /data/examples/hf_dft/rks_water_hybmgga.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/examples/hf_dft/rks_water_hybmgga.py -------------------------------------------------------------------------------- /data/examples/hf_dft/rks_water_lda.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/examples/hf_dft/rks_water_lda.py -------------------------------------------------------------------------------- /data/examples/hf_dft/rks_water_mgga.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/examples/hf_dft/rks_water_mgga.py -------------------------------------------------------------------------------- /data/examples/hf_dft/rks_water_numgga.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/examples/hf_dft/rks_water_numgga.py -------------------------------------------------------------------------------- /data/examples/hf_dft/rks_water_numlda.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/examples/hf_dft/rks_water_numlda.py -------------------------------------------------------------------------------- /data/examples/hf_dft/uhf_methyl_cholesky.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/examples/hf_dft/uhf_methyl_cholesky.py -------------------------------------------------------------------------------- /data/examples/hf_dft/uhf_methyl_dense.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/examples/hf_dft/uhf_methyl_dense.py -------------------------------------------------------------------------------- /data/examples/hf_dft/uks_methyl_gga.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/examples/hf_dft/uks_methyl_gga.py -------------------------------------------------------------------------------- /data/examples/hf_dft/uks_methyl_hybgga.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/examples/hf_dft/uks_methyl_hybgga.py -------------------------------------------------------------------------------- /data/examples/hf_dft/uks_methyl_hybmgga.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/examples/hf_dft/uks_methyl_hybmgga.py -------------------------------------------------------------------------------- /data/examples/hf_dft/uks_methyl_lda.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/examples/hf_dft/uks_methyl_lda.py -------------------------------------------------------------------------------- /data/examples/hf_dft/uks_methyl_mgga.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/examples/hf_dft/uks_methyl_mgga.py -------------------------------------------------------------------------------- /data/examples/hf_dft/uks_methyl_numgga.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/examples/hf_dft/uks_methyl_numgga.py -------------------------------------------------------------------------------- /data/examples/hf_dft/uks_methyl_numlda.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/examples/hf_dft/uks_methyl_numlda.py -------------------------------------------------------------------------------- /data/examples/wpart/.gitignore: -------------------------------------------------------------------------------- 1 | charges.txt 2 | -------------------------------------------------------------------------------- /data/examples/wpart/becke.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/examples/wpart/becke.py -------------------------------------------------------------------------------- /data/grids/tv-13.7-3.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/grids/tv-13.7-3.txt -------------------------------------------------------------------------------- /data/grids/tv-13.7-4.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/grids/tv-13.7-4.txt -------------------------------------------------------------------------------- /data/grids/tv-13.7-5.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/grids/tv-13.7-5.txt -------------------------------------------------------------------------------- /data/grids/tv-13.7-6.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/grids/tv-13.7-6.txt -------------------------------------------------------------------------------- /data/grids/tv-13.7-7.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/grids/tv-13.7-7.txt -------------------------------------------------------------------------------- /data/grids/tv-13.7-8.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/grids/tv-13.7-8.txt -------------------------------------------------------------------------------- /data/refatoms/Makefile: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/refatoms/Makefile -------------------------------------------------------------------------------- /data/refatoms/README: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/refatoms/README -------------------------------------------------------------------------------- /data/refatoms/fixformat.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/refatoms/fixformat.py -------------------------------------------------------------------------------- /data/references.bib: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/references.bib -------------------------------------------------------------------------------- /data/test/2h-azirine-cc.fchk: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/2h-azirine-cc.fchk -------------------------------------------------------------------------------- /data/test/2h-azirine-ci.fchk: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/2h-azirine-ci.fchk -------------------------------------------------------------------------------- /data/test/2h-azirine-mp2.fchk: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/2h-azirine-mp2.fchk -------------------------------------------------------------------------------- /data/test/2h-azirine-mp3.fchk: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/2h-azirine-mp3.fchk -------------------------------------------------------------------------------- /data/test/2h-azirine.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/2h-azirine.xyz -------------------------------------------------------------------------------- /data/test/CHGCAR.oxygen: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/CHGCAR.oxygen -------------------------------------------------------------------------------- /data/test/CHGCAR.water: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/CHGCAR.water -------------------------------------------------------------------------------- /data/test/F.molden: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/F.molden -------------------------------------------------------------------------------- /data/test/FCIDUMP.molpro.h2: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/FCIDUMP.molpro.h2 -------------------------------------------------------------------------------- /data/test/FCIDUMP.molpro.h2-erf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/FCIDUMP.molpro.h2-erf -------------------------------------------------------------------------------- /data/test/FCIDUMP.psi4.h2: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/FCIDUMP.psi4.h2 -------------------------------------------------------------------------------- /data/test/LOCPOT.oxygen: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/LOCPOT.oxygen -------------------------------------------------------------------------------- /data/test/POSCAR.cubicbn_cartesian: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/POSCAR.cubicbn_cartesian -------------------------------------------------------------------------------- /data/test/POSCAR.cubicbn_direct: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/POSCAR.cubicbn_direct -------------------------------------------------------------------------------- /data/test/POSCAR.water: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/POSCAR.water -------------------------------------------------------------------------------- /data/test/aelta.cube: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/aelta.cube -------------------------------------------------------------------------------- /data/test/atom_001_001_hf_lan.fchk: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/atom_001_001_hf_lan.fchk -------------------------------------------------------------------------------- /data/test/atom_001_001_hf_sto3g.fchk: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/atom_001_001_hf_sto3g.fchk -------------------------------------------------------------------------------- /data/test/atom_001_002_hf_lan.fchk: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/atom_001_002_hf_lan.fchk -------------------------------------------------------------------------------- /data/test/atom_001_002_hf_sto3g.fchk: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/atom_001_002_hf_sto3g.fchk -------------------------------------------------------------------------------- /data/test/atom_006_005_hf_sto3g.fchk: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/atom_006_005_hf_sto3g.fchk -------------------------------------------------------------------------------- /data/test/atom_006_006_hf_sto3g.fchk: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/atom_006_006_hf_sto3g.fchk -------------------------------------------------------------------------------- /data/test/atom_006_007_hf_sto3g.fchk: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/atom_006_007_hf_sto3g.fchk -------------------------------------------------------------------------------- /data/test/atom_008_007_hf_lan.fchk: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/atom_008_007_hf_lan.fchk -------------------------------------------------------------------------------- /data/test/atom_008_007_hf_sto3g.fchk: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/atom_008_007_hf_sto3g.fchk -------------------------------------------------------------------------------- /data/test/atom_008_008_hf_lan.fchk: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/atom_008_008_hf_lan.fchk -------------------------------------------------------------------------------- /data/test/atom_008_008_hf_sto3g.fchk: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/atom_008_008_hf_sto3g.fchk -------------------------------------------------------------------------------- /data/test/atom_008_009_hf_lan.fchk: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/atom_008_009_hf_lan.fchk -------------------------------------------------------------------------------- /data/test/atom_008_009_hf_sto3g.fchk: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/atom_008_009_hf_sto3g.fchk -------------------------------------------------------------------------------- /data/test/atom_008_010_hf_lan.fchk: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/atom_008_010_hf_lan.fchk -------------------------------------------------------------------------------- /data/test/atom_014_011_hf_lan.fchk: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/atom_014_011_hf_lan.fchk -------------------------------------------------------------------------------- /data/test/atom_014_012_hf_lan.fchk: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/atom_014_012_hf_lan.fchk -------------------------------------------------------------------------------- /data/test/atom_014_013_hf_lan.fchk: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/atom_014_013_hf_lan.fchk -------------------------------------------------------------------------------- /data/test/atom_014_014_hf_lan.fchk: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/atom_014_014_hf_lan.fchk -------------------------------------------------------------------------------- /data/test/atom_o.cp2k.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/atom_o.cp2k.out -------------------------------------------------------------------------------- /data/test/atom_om1.cp2k.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/atom_om1.cp2k.out -------------------------------------------------------------------------------- /data/test/atom_om2.cp2k.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/atom_om2.cp2k.out -------------------------------------------------------------------------------- /data/test/atom_op1.cp2k.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/atom_op1.cp2k.out -------------------------------------------------------------------------------- /data/test/atom_op2.cp2k.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/atom_op2.cp2k.out -------------------------------------------------------------------------------- /data/test/atom_si.cp2k.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/atom_si.cp2k.out -------------------------------------------------------------------------------- /data/test/benzene-sto3g.fchk: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/benzene-sto3g.fchk -------------------------------------------------------------------------------- /data/test/carbon_gs_ae_contracted.cp2k.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/carbon_gs_ae_contracted.cp2k.out -------------------------------------------------------------------------------- /data/test/carbon_gs_ae_uncontracted.cp2k.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/carbon_gs_ae_uncontracted.cp2k.out -------------------------------------------------------------------------------- /data/test/carbon_gs_pp_contracted.cp2k.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/carbon_gs_pp_contracted.cp2k.out -------------------------------------------------------------------------------- /data/test/carbon_gs_pp_uncontracted.cp2k.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/carbon_gs_pp_uncontracted.cp2k.out -------------------------------------------------------------------------------- /data/test/carbon_sc_ae_contracted.cp2k.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/carbon_sc_ae_contracted.cp2k.out -------------------------------------------------------------------------------- /data/test/carbon_sc_ae_uncontracted.cp2k.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/carbon_sc_ae_uncontracted.cp2k.out -------------------------------------------------------------------------------- /data/test/carbon_sc_pp_contracted.cp2k.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/carbon_sc_pp_contracted.cp2k.out -------------------------------------------------------------------------------- /data/test/carbon_sc_pp_uncontracted.cp2k.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/carbon_sc_pp_uncontracted.cp2k.out -------------------------------------------------------------------------------- /data/test/ch3_hf_sto3g.fchk: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/ch3_hf_sto3g.fchk -------------------------------------------------------------------------------- /data/test/ch3_rohf_sto3g_g03.fchk: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/ch3_rohf_sto3g_g03.fchk -------------------------------------------------------------------------------- /data/test/co_ccpv5z_cart_hf_g03.fchk: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/co_ccpv5z_cart_hf_g03.fchk -------------------------------------------------------------------------------- /data/test/co_ccpv5z_cart_hf_g03.log: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/co_ccpv5z_cart_hf_g03.log -------------------------------------------------------------------------------- /data/test/co_ccpv5z_pure_hf_g03.fchk: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/co_ccpv5z_pure_hf_g03.fchk -------------------------------------------------------------------------------- /data/test/co_ccpv5z_pure_hf_g03.log: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/co_ccpv5z_pure_hf_g03.log -------------------------------------------------------------------------------- /data/test/co_pbe_sto3g.fchk: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/co_pbe_sto3g.fchk -------------------------------------------------------------------------------- /data/test/electron_repulsion_0_2_2_3.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/electron_repulsion_0_2_2_3.json -------------------------------------------------------------------------------- /data/test/electron_repulsion_4_3_2_1.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/electron_repulsion_4_3_2_1.json -------------------------------------------------------------------------------- /data/test/erf_repulsion_0_2_2_3.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/erf_repulsion_0_2_2_3.json -------------------------------------------------------------------------------- /data/test/erf_repulsion_4_3_2_1.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/erf_repulsion_4_3_2_1.json -------------------------------------------------------------------------------- /data/test/ethanol.mkl: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/ethanol.mkl -------------------------------------------------------------------------------- /data/test/h2.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/h2.xyz -------------------------------------------------------------------------------- /data/test/h2_ccpvqz.wfn: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/h2_ccpvqz.wfn -------------------------------------------------------------------------------- /data/test/h2_sto3g.mkl: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/h2_sto3g.mkl -------------------------------------------------------------------------------- /data/test/h2o.molden.input: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/h2o.molden.input -------------------------------------------------------------------------------- /data/test/h2o.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/h2o.xyz -------------------------------------------------------------------------------- /data/test/h2o_sto3g.fchk: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/h2o_sto3g.fchk -------------------------------------------------------------------------------- /data/test/h2o_sto3g.log: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/h2o_sto3g.log -------------------------------------------------------------------------------- /data/test/h2o_sto3g.wfn: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/h2o_sto3g.wfn -------------------------------------------------------------------------------- /data/test/h2o_sto3g_decontracted.wfn: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/h2o_sto3g_decontracted.wfn -------------------------------------------------------------------------------- /data/test/h3_hfs_321g.fchk: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/h3_hfs_321g.fchk -------------------------------------------------------------------------------- /data/test/h3_pbe_321g.fchk: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/h3_pbe_321g.fchk -------------------------------------------------------------------------------- /data/test/h_sto3g.fchk: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/h_sto3g.fchk -------------------------------------------------------------------------------- /data/test/he2_ghost_psi4_1.0.molden: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/he2_ghost_psi4_1.0.molden -------------------------------------------------------------------------------- /data/test/he_d_orbital.fchk: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/he_d_orbital.fchk -------------------------------------------------------------------------------- /data/test/he_d_orbital.log: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/he_d_orbital.log -------------------------------------------------------------------------------- /data/test/he_d_orbital.wfn: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/he_d_orbital.wfn -------------------------------------------------------------------------------- /data/test/he_p_orbital.fchk: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/he_p_orbital.fchk -------------------------------------------------------------------------------- /data/test/he_p_orbital.log: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/he_p_orbital.log -------------------------------------------------------------------------------- /data/test/he_p_orbital.wfn: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/he_p_orbital.wfn -------------------------------------------------------------------------------- /data/test/he_s_orbital.fchk: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/he_s_orbital.fchk -------------------------------------------------------------------------------- /data/test/he_s_orbital.wfn: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/he_s_orbital.wfn -------------------------------------------------------------------------------- /data/test/he_s_virtual.fchk: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/he_s_virtual.fchk -------------------------------------------------------------------------------- /data/test/he_s_virtual.wfn: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/he_s_virtual.wfn -------------------------------------------------------------------------------- /data/test/he_sp_orbital.fchk: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/he_sp_orbital.fchk -------------------------------------------------------------------------------- /data/test/he_sp_orbital.wfn: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/he_sp_orbital.wfn -------------------------------------------------------------------------------- /data/test/he_spd_orbital.fchk: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/he_spd_orbital.fchk -------------------------------------------------------------------------------- /data/test/he_spd_orbital.wfn: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/he_spd_orbital.wfn -------------------------------------------------------------------------------- /data/test/he_spdf_orbital.fchk: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/he_spdf_orbital.fchk -------------------------------------------------------------------------------- /data/test/he_spdf_orbital.wfn: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/he_spdf_orbital.wfn -------------------------------------------------------------------------------- /data/test/he_spdfgh_orbital.fchk: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/he_spdfgh_orbital.fchk -------------------------------------------------------------------------------- /data/test/he_spdfgh_orbital.wfn: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/he_spdfgh_orbital.wfn -------------------------------------------------------------------------------- /data/test/he_spdfgh_virtual.fchk: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/he_spdfgh_virtual.fchk -------------------------------------------------------------------------------- /data/test/he_spdfgh_virtual.wfn: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/he_spdfgh_virtual.wfn -------------------------------------------------------------------------------- /data/test/helium_hf_sto3g.fchk: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/helium_hf_sto3g.fchk -------------------------------------------------------------------------------- /data/test/hf_sto3g.fchk: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/hf_sto3g.fchk -------------------------------------------------------------------------------- /data/test/include_atomdb_cp2k_ppot.inc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/include_atomdb_cp2k_ppot.inc -------------------------------------------------------------------------------- /data/test/include_atomdb_cp2k_valence.inc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/include_atomdb_cp2k_valence.inc -------------------------------------------------------------------------------- /data/test/include_atomdb_gaussian_basis.001_000_00: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/include_atomdb_gaussian_basis.001_000_00 -------------------------------------------------------------------------------- /data/test/include_atomdb_gaussian_basis.008_000_00: -------------------------------------------------------------------------------- 1 | O 0 2 | 6-31+G(d) 3 | **** 4 | -------------------------------------------------------------------------------- /data/test/jbw_coarse_aedens.cube: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/jbw_coarse_aedens.cube -------------------------------------------------------------------------------- /data/test/li2.mkl: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/li2.mkl -------------------------------------------------------------------------------- /data/test/li2.molden.input: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/li2.molden.input -------------------------------------------------------------------------------- /data/test/li2.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/li2.xyz -------------------------------------------------------------------------------- /data/test/li_h_3-21G_hf_g09.fchk: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/li_h_3-21G_hf_g09.fchk -------------------------------------------------------------------------------- /data/test/li_sp_orbital.wfn: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/li_sp_orbital.wfn -------------------------------------------------------------------------------- /data/test/li_sp_virtual.wfn: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/li_sp_virtual.wfn -------------------------------------------------------------------------------- /data/test/lif_fci.wfn: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/lif_fci.wfn -------------------------------------------------------------------------------- /data/test/lih_cation_fci.wfn: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/lih_cation_fci.wfn -------------------------------------------------------------------------------- /data/test/methyl.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/methyl.xyz -------------------------------------------------------------------------------- /data/test/methyl_tpss_321g.fchk: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/methyl_tpss_321g.fchk -------------------------------------------------------------------------------- /data/test/monosilicic_acid_hf_lan.fchk: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/monosilicic_acid_hf_lan.fchk -------------------------------------------------------------------------------- /data/test/n2_hfs_sto3g.fchk: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/n2_hfs_sto3g.fchk -------------------------------------------------------------------------------- /data/test/neon_turbomole_def2-qzvp.molden: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/neon_turbomole_def2-qzvp.molden -------------------------------------------------------------------------------- /data/test/nh3_molden_cart.molden: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/nh3_molden_cart.molden -------------------------------------------------------------------------------- /data/test/nh3_molden_pure.molden: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/nh3_molden_pure.molden -------------------------------------------------------------------------------- /data/test/nh3_molpro2012.molden: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/nh3_molpro2012.molden -------------------------------------------------------------------------------- /data/test/nh3_orca.molden: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/nh3_orca.molden -------------------------------------------------------------------------------- /data/test/nh3_psi4.molden: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/nh3_psi4.molden -------------------------------------------------------------------------------- /data/test/nh3_psi4_1.0.molden: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/nh3_psi4_1.0.molden -------------------------------------------------------------------------------- /data/test/nh3_turbomole.molden: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/nh3_turbomole.molden -------------------------------------------------------------------------------- /data/test/nitrogen-cc.fchk: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/nitrogen-cc.fchk -------------------------------------------------------------------------------- /data/test/nitrogen-ci.fchk: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/nitrogen-ci.fchk -------------------------------------------------------------------------------- /data/test/nitrogen-mp2.fchk: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/nitrogen-mp2.fchk -------------------------------------------------------------------------------- /data/test/nitrogen-mp3.fchk: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/nitrogen-mp3.fchk -------------------------------------------------------------------------------- /data/test/o2_cc_pvtz_cart.fchk: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/o2_cc_pvtz_cart.fchk -------------------------------------------------------------------------------- /data/test/o2_cc_pvtz_pure.fchk: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/o2_cc_pvtz_pure.fchk -------------------------------------------------------------------------------- /data/test/o2_uhf.wfn: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/o2_uhf.wfn -------------------------------------------------------------------------------- /data/test/o2_uhf_virtual.wfn: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/o2_uhf_virtual.wfn -------------------------------------------------------------------------------- /data/test/pro.atdens: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/pro.atdens -------------------------------------------------------------------------------- /data/test/template_atomdb_cp2k.in: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/template_atomdb_cp2k.in -------------------------------------------------------------------------------- /data/test/template_atomdb_gaussian.in: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/template_atomdb_gaussian.in -------------------------------------------------------------------------------- /data/test/template_atomdb_orca.in: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/template_atomdb_orca.in -------------------------------------------------------------------------------- /data/test/water.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/water.xyz -------------------------------------------------------------------------------- /data/test/water_b3lyp_ccpvtz.fchk: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/water_b3lyp_ccpvtz.fchk -------------------------------------------------------------------------------- /data/test/water_ccpvdz_cart_hf_g03.fchk: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/water_ccpvdz_cart_hf_g03.fchk -------------------------------------------------------------------------------- /data/test/water_ccpvdz_cart_hf_g03.log: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/water_ccpvdz_cart_hf_g03.log -------------------------------------------------------------------------------- /data/test/water_ccpvdz_pure_hf_g03.fchk: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/water_ccpvdz_pure_hf_g03.fchk -------------------------------------------------------------------------------- /data/test/water_ccpvdz_pure_hf_g03.log: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/water_ccpvdz_pure_hf_g03.log -------------------------------------------------------------------------------- /data/test/water_dimer_ghost.fchk: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/water_dimer_ghost.fchk -------------------------------------------------------------------------------- /data/test/water_element.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/water_element.xyz -------------------------------------------------------------------------------- /data/test/water_hfs_321g.fchk: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/water_hfs_321g.fchk -------------------------------------------------------------------------------- /data/test/water_m05_321g.fchk: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/water_m05_321g.fchk -------------------------------------------------------------------------------- /data/test/water_number.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/water_number.xyz -------------------------------------------------------------------------------- /data/test/water_sto3g_hf_g03.fchk: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/water_sto3g_hf_g03.fchk -------------------------------------------------------------------------------- /data/test/water_sto3g_hf_g03.log: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/data/test/water_sto3g_hf_g03.log -------------------------------------------------------------------------------- /dependencies.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/dependencies.json -------------------------------------------------------------------------------- /doc/Makefile: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/doc/Makefile -------------------------------------------------------------------------------- /doc/_static/custom.css: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/doc/_static/custom.css -------------------------------------------------------------------------------- /doc/_templates/footer.html: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/doc/_templates/footer.html -------------------------------------------------------------------------------- /doc/common.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/doc/common.py -------------------------------------------------------------------------------- /doc/conf.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/doc/conf.py -------------------------------------------------------------------------------- /doc/doxygen.conf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/doc/doxygen.conf -------------------------------------------------------------------------------- /doc/horton.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/doc/horton.png -------------------------------------------------------------------------------- /doc/horton.svg: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/doc/horton.svg -------------------------------------------------------------------------------- /doc/index.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/doc/index.rst -------------------------------------------------------------------------------- /doc/intro_citing_horton.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/doc/intro_citing_horton.rst -------------------------------------------------------------------------------- /doc/intro_contact_information.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/doc/intro_contact_information.rst -------------------------------------------------------------------------------- /doc/intro_horton_overview.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/doc/intro_horton_overview.rst -------------------------------------------------------------------------------- /doc/intro_license_information.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/doc/intro_license_information.rst -------------------------------------------------------------------------------- /doc/releaseinfo.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/doc/releaseinfo.py -------------------------------------------------------------------------------- /doc/tag_source_files.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/doc/tag_source_files.py -------------------------------------------------------------------------------- /doc/tech_api.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/doc/tech_api.rst -------------------------------------------------------------------------------- /doc/tech_dev.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/doc/tech_dev.rst -------------------------------------------------------------------------------- /doc/tech_dev_checklist.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/doc/tech_dev_checklist.rst -------------------------------------------------------------------------------- /doc/tech_dev_citing_papers.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/doc/tech_dev_citing_papers.rst -------------------------------------------------------------------------------- /doc/tech_dev_conda_forge.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/doc/tech_dev_conda_forge.rst -------------------------------------------------------------------------------- /doc/tech_dev_cython.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/doc/tech_dev_cython.rst -------------------------------------------------------------------------------- /doc/tech_dev_documentation.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/doc/tech_dev_documentation.rst -------------------------------------------------------------------------------- /doc/tech_dev_examples.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/doc/tech_dev_examples.rst -------------------------------------------------------------------------------- /doc/tech_dev_git.rst.template: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/doc/tech_dev_git.rst.template -------------------------------------------------------------------------------- /doc/tech_dev_unit_tests.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/doc/tech_dev_unit_tests.rst -------------------------------------------------------------------------------- /doc/tech_ref.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/doc/tech_ref.rst -------------------------------------------------------------------------------- /doc/tech_ref_acronyms.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/doc/tech_ref_acronyms.rst -------------------------------------------------------------------------------- /doc/tech_ref_contributors.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/doc/tech_ref_contributors.rst -------------------------------------------------------------------------------- /doc/tech_ref_dictionary.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/doc/tech_ref_dictionary.rst -------------------------------------------------------------------------------- /doc/tech_ref_file_formats.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/doc/tech_ref_file_formats.rst -------------------------------------------------------------------------------- /doc/tech_ref_gaussian_basis.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/doc/tech_ref_gaussian_basis.rst -------------------------------------------------------------------------------- /doc/tech_ref_grids.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/doc/tech_ref_grids.rst -------------------------------------------------------------------------------- /doc/tech_ref_release_history.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/doc/tech_ref_release_history.rst -------------------------------------------------------------------------------- /doc/tech_ref_release_planning.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/doc/tech_ref_release_planning.rst -------------------------------------------------------------------------------- /doc/update_basis.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/doc/update_basis.py -------------------------------------------------------------------------------- /doc/update_functionals.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/doc/update_functionals.py -------------------------------------------------------------------------------- /doc/update_grids.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/doc/update_grids.py -------------------------------------------------------------------------------- /doc/update_hf_dft_examples.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/doc/update_hf_dft_examples.py -------------------------------------------------------------------------------- /doc/update_install_doc.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/doc/update_install_doc.py -------------------------------------------------------------------------------- /doc/update_lib_doc.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/doc/update_lib_doc.py -------------------------------------------------------------------------------- /doc/update_literature.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/doc/update_literature.py -------------------------------------------------------------------------------- /doc/user_download_and_install.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/doc/user_download_and_install.rst -------------------------------------------------------------------------------- /doc/user_download_and_install_linux.rst.template: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/doc/user_download_and_install_linux.rst.template -------------------------------------------------------------------------------- /doc/user_download_and_install_mac.rst.template: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/doc/user_download_and_install_mac.rst.template -------------------------------------------------------------------------------- /doc/user_download_and_install_package_manager.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/doc/user_download_and_install_package_manager.rst -------------------------------------------------------------------------------- /doc/user_download_and_install_setup_cfg.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/doc/user_download_and_install_setup_cfg.rst -------------------------------------------------------------------------------- /doc/user_download_and_install_troubleshooting.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/doc/user_download_and_install_troubleshooting.rst -------------------------------------------------------------------------------- /doc/user_download_and_install_windows.rst.template: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/doc/user_download_and_install_windows.rst.template -------------------------------------------------------------------------------- /doc/user_estruct.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/doc/user_estruct.rst -------------------------------------------------------------------------------- /doc/user_estruct_hf_dft.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/doc/user_estruct_hf_dft.rst -------------------------------------------------------------------------------- /doc/user_getting_started.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/doc/user_getting_started.rst -------------------------------------------------------------------------------- /doc/user_hamiltonian.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/doc/user_hamiltonian.rst -------------------------------------------------------------------------------- /doc/user_hamiltonian_io.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/doc/user_hamiltonian_io.rst -------------------------------------------------------------------------------- /doc/user_hamiltonian_model.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/doc/user_hamiltonian_model.rst -------------------------------------------------------------------------------- /doc/user_hamiltonian_molecular.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/doc/user_hamiltonian_molecular.rst -------------------------------------------------------------------------------- /doc/user_other.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/doc/user_other.rst -------------------------------------------------------------------------------- /doc/user_other_conversion.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/doc/user_other_conversion.rst -------------------------------------------------------------------------------- /doc/user_other_numerical_integration.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/doc/user_other_numerical_integration.rst -------------------------------------------------------------------------------- /doc/user_postproc.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/doc/user_postproc.rst -------------------------------------------------------------------------------- /doc/user_postproc_aim.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/doc/user_postproc_aim.rst -------------------------------------------------------------------------------- /doc/user_postproc_espfit.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/doc/user_postproc_espfit.rst -------------------------------------------------------------------------------- /horton/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/__init__.py -------------------------------------------------------------------------------- /horton/cache.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/cache.py -------------------------------------------------------------------------------- /horton/cell.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/cell.cpp -------------------------------------------------------------------------------- /horton/cell.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/cell.h -------------------------------------------------------------------------------- /horton/cell.pxd: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/cell.pxd -------------------------------------------------------------------------------- /horton/cext.pxd: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/cext.pxd -------------------------------------------------------------------------------- /horton/cext.pyx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/cext.pyx -------------------------------------------------------------------------------- /horton/constants.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/constants.py -------------------------------------------------------------------------------- /horton/context.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/context.py -------------------------------------------------------------------------------- /horton/espfit/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/espfit/__init__.py -------------------------------------------------------------------------------- /horton/espfit/cext.pyx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/espfit/cext.pyx -------------------------------------------------------------------------------- /horton/espfit/cost.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/espfit/cost.py -------------------------------------------------------------------------------- /horton/espfit/electrostatics.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/espfit/electrostatics.cpp -------------------------------------------------------------------------------- /horton/espfit/electrostatics.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/espfit/electrostatics.h -------------------------------------------------------------------------------- /horton/espfit/electrostatics.pxd: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/espfit/electrostatics.pxd -------------------------------------------------------------------------------- /horton/espfit/mask.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/espfit/mask.cpp -------------------------------------------------------------------------------- /horton/espfit/mask.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/espfit/mask.h -------------------------------------------------------------------------------- /horton/espfit/mask.pxd: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/espfit/mask.pxd -------------------------------------------------------------------------------- /horton/espfit/test/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/espfit/test/__init__.py -------------------------------------------------------------------------------- /horton/espfit/test/test_cext.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/espfit/test/test_cext.py -------------------------------------------------------------------------------- /horton/espfit/test/test_cost.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/espfit/test/test_cost.py -------------------------------------------------------------------------------- /horton/espfit/test/test_mask.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/espfit/test/test_mask.py -------------------------------------------------------------------------------- /horton/exceptions.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/exceptions.py -------------------------------------------------------------------------------- /horton/gbasis/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/gbasis/__init__.py -------------------------------------------------------------------------------- /horton/gbasis/boys.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/gbasis/boys.cpp -------------------------------------------------------------------------------- /horton/gbasis/boys.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/gbasis/boys.h -------------------------------------------------------------------------------- /horton/gbasis/boys.pxd: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/gbasis/boys.pxd -------------------------------------------------------------------------------- /horton/gbasis/boys_inc.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/gbasis/boys_inc.cpp -------------------------------------------------------------------------------- /horton/gbasis/calc.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/gbasis/calc.cpp -------------------------------------------------------------------------------- /horton/gbasis/calc.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/gbasis/calc.h -------------------------------------------------------------------------------- /horton/gbasis/cartpure.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/gbasis/cartpure.cpp -------------------------------------------------------------------------------- /horton/gbasis/cartpure.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/gbasis/cartpure.h -------------------------------------------------------------------------------- /horton/gbasis/cartpure.pxd: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/gbasis/cartpure.pxd -------------------------------------------------------------------------------- /horton/gbasis/cext.pyx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/gbasis/cext.pyx -------------------------------------------------------------------------------- /horton/gbasis/cholesky.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/gbasis/cholesky.cpp -------------------------------------------------------------------------------- /horton/gbasis/cholesky.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/gbasis/cholesky.h -------------------------------------------------------------------------------- /horton/gbasis/cholesky.pxd: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/gbasis/cholesky.pxd -------------------------------------------------------------------------------- /horton/gbasis/common.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/gbasis/common.cpp -------------------------------------------------------------------------------- /horton/gbasis/common.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/gbasis/common.h -------------------------------------------------------------------------------- /horton/gbasis/common.pxd: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/gbasis/common.pxd -------------------------------------------------------------------------------- /horton/gbasis/fns.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/gbasis/fns.cpp -------------------------------------------------------------------------------- /horton/gbasis/fns.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/gbasis/fns.h -------------------------------------------------------------------------------- /horton/gbasis/fns.pxd: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/gbasis/fns.pxd -------------------------------------------------------------------------------- /horton/gbasis/gbasis.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/gbasis/gbasis.cpp -------------------------------------------------------------------------------- /horton/gbasis/gbasis.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/gbasis/gbasis.h -------------------------------------------------------------------------------- /horton/gbasis/gbasis.pxd: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/gbasis/gbasis.pxd -------------------------------------------------------------------------------- /horton/gbasis/gbw.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/gbasis/gbw.cpp -------------------------------------------------------------------------------- /horton/gbasis/gbw.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/gbasis/gbw.h -------------------------------------------------------------------------------- /horton/gbasis/gbw.pxd: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/gbasis/gbw.pxd -------------------------------------------------------------------------------- /horton/gbasis/gobasis.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/gbasis/gobasis.py -------------------------------------------------------------------------------- /horton/gbasis/ints.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/gbasis/ints.cpp -------------------------------------------------------------------------------- /horton/gbasis/ints.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/gbasis/ints.h -------------------------------------------------------------------------------- /horton/gbasis/ints.pxd: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/gbasis/ints.pxd -------------------------------------------------------------------------------- /horton/gbasis/iobas.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/gbasis/iobas.py -------------------------------------------------------------------------------- /horton/gbasis/iter_gb.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/gbasis/iter_gb.cpp -------------------------------------------------------------------------------- /horton/gbasis/iter_gb.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/gbasis/iter_gb.h -------------------------------------------------------------------------------- /horton/gbasis/iter_gb.pxd: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/gbasis/iter_gb.pxd -------------------------------------------------------------------------------- /horton/gbasis/iter_pow.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/gbasis/iter_pow.cpp -------------------------------------------------------------------------------- /horton/gbasis/iter_pow.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/gbasis/iter_pow.h -------------------------------------------------------------------------------- /horton/gbasis/iter_pow.pxd: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/gbasis/iter_pow.pxd -------------------------------------------------------------------------------- /horton/gbasis/test/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/gbasis/test/__init__.py -------------------------------------------------------------------------------- /horton/gbasis/test/test_boys.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/gbasis/test/test_boys.py -------------------------------------------------------------------------------- /horton/gbasis/test/test_cartpure.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/gbasis/test/test_cartpure.py -------------------------------------------------------------------------------- /horton/gbasis/test/test_cholesky.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/gbasis/test/test_cholesky.py -------------------------------------------------------------------------------- /horton/gbasis/test/test_common.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/gbasis/test/test_common.py -------------------------------------------------------------------------------- /horton/gbasis/test/test_fns.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/gbasis/test/test_fns.py -------------------------------------------------------------------------------- /horton/gbasis/test/test_gbw.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/gbasis/test/test_gbw.py -------------------------------------------------------------------------------- /horton/gbasis/test/test_gobasis.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/gbasis/test/test_gobasis.py -------------------------------------------------------------------------------- /horton/gbasis/test/test_ints.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/gbasis/test/test_ints.py -------------------------------------------------------------------------------- /horton/gbasis/test/test_iobas.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/gbasis/test/test_iobas.py -------------------------------------------------------------------------------- /horton/gbasis/test/test_iter.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/gbasis/test/test_iter.py -------------------------------------------------------------------------------- /horton/grid/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/grid/__init__.py -------------------------------------------------------------------------------- /horton/grid/atgrid.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/grid/atgrid.py -------------------------------------------------------------------------------- /horton/grid/base.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/grid/base.py -------------------------------------------------------------------------------- /horton/grid/becke.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/grid/becke.cpp -------------------------------------------------------------------------------- /horton/grid/becke.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/grid/becke.h -------------------------------------------------------------------------------- /horton/grid/becke.pxd: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/grid/becke.pxd -------------------------------------------------------------------------------- /horton/grid/cext.pxd: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/grid/cext.pxd -------------------------------------------------------------------------------- /horton/grid/cext.pyx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/grid/cext.pyx -------------------------------------------------------------------------------- /horton/grid/cubic_spline.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/grid/cubic_spline.cpp -------------------------------------------------------------------------------- /horton/grid/cubic_spline.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/grid/cubic_spline.h -------------------------------------------------------------------------------- /horton/grid/cubic_spline.pxd: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/grid/cubic_spline.pxd -------------------------------------------------------------------------------- /horton/grid/evaluate.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/grid/evaluate.cpp -------------------------------------------------------------------------------- /horton/grid/evaluate.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/grid/evaluate.h -------------------------------------------------------------------------------- /horton/grid/evaluate.pxd: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/grid/evaluate.pxd -------------------------------------------------------------------------------- /horton/grid/lebedev_laikov.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/grid/lebedev_laikov.cpp -------------------------------------------------------------------------------- /horton/grid/lebedev_laikov.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/grid/lebedev_laikov.h -------------------------------------------------------------------------------- /horton/grid/lebedev_laikov.pxd: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/grid/lebedev_laikov.pxd -------------------------------------------------------------------------------- /horton/grid/molgrid.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/grid/molgrid.py -------------------------------------------------------------------------------- /horton/grid/ode2.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/grid/ode2.cpp -------------------------------------------------------------------------------- /horton/grid/ode2.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/grid/ode2.h -------------------------------------------------------------------------------- /horton/grid/ode2.pxd: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/grid/ode2.pxd -------------------------------------------------------------------------------- /horton/grid/ode2.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/grid/ode2.py -------------------------------------------------------------------------------- /horton/grid/poisson.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/grid/poisson.py -------------------------------------------------------------------------------- /horton/grid/radial.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/grid/radial.py -------------------------------------------------------------------------------- /horton/grid/rtransform.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/grid/rtransform.cpp -------------------------------------------------------------------------------- /horton/grid/rtransform.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/grid/rtransform.h -------------------------------------------------------------------------------- /horton/grid/rtransform.pxd: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/grid/rtransform.pxd -------------------------------------------------------------------------------- /horton/grid/test/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/grid/test/__init__.py -------------------------------------------------------------------------------- /horton/grid/test/common.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/grid/test/common.py -------------------------------------------------------------------------------- /horton/grid/test/test_atgrid.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/grid/test/test_atgrid.py -------------------------------------------------------------------------------- /horton/grid/test/test_base.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/grid/test/test_base.py -------------------------------------------------------------------------------- /horton/grid/test/test_becke.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/grid/test/test_becke.py -------------------------------------------------------------------------------- /horton/grid/test/test_cubic_spline.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/grid/test/test_cubic_spline.py -------------------------------------------------------------------------------- /horton/grid/test/test_lebedev_laikov.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/grid/test/test_lebedev_laikov.py -------------------------------------------------------------------------------- /horton/grid/test/test_molgrid.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/grid/test/test_molgrid.py -------------------------------------------------------------------------------- /horton/grid/test/test_ode2.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/grid/test/test_ode2.py -------------------------------------------------------------------------------- /horton/grid/test/test_poisson.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/grid/test/test_poisson.py -------------------------------------------------------------------------------- /horton/grid/test/test_radial.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/grid/test/test_radial.py -------------------------------------------------------------------------------- /horton/grid/test/test_rtransform.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/grid/test/test_rtransform.py -------------------------------------------------------------------------------- /horton/grid/test/test_uniform.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/grid/test/test_uniform.py -------------------------------------------------------------------------------- /horton/grid/test/test_utils.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/grid/test/test_utils.py -------------------------------------------------------------------------------- /horton/grid/test/test_visual.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/grid/test/test_visual.py -------------------------------------------------------------------------------- /horton/grid/uniform.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/grid/uniform.cpp -------------------------------------------------------------------------------- /horton/grid/uniform.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/grid/uniform.h -------------------------------------------------------------------------------- /horton/grid/uniform.pxd: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/grid/uniform.pxd -------------------------------------------------------------------------------- /horton/grid/utils.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/grid/utils.cpp -------------------------------------------------------------------------------- /horton/grid/utils.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/grid/utils.h -------------------------------------------------------------------------------- /horton/grid/utils.pxd: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/grid/utils.pxd -------------------------------------------------------------------------------- /horton/grid/utils.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/grid/utils.py -------------------------------------------------------------------------------- /horton/grid/visual.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/grid/visual.py -------------------------------------------------------------------------------- /horton/io/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/io/__init__.py -------------------------------------------------------------------------------- /horton/io/cp2k.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/io/cp2k.py -------------------------------------------------------------------------------- /horton/io/cube.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/io/cube.py -------------------------------------------------------------------------------- /horton/io/gaussian.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/io/gaussian.py -------------------------------------------------------------------------------- /horton/io/internal.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/io/internal.py -------------------------------------------------------------------------------- /horton/io/iodata.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/io/iodata.py -------------------------------------------------------------------------------- /horton/io/lockedh5.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/io/lockedh5.py -------------------------------------------------------------------------------- /horton/io/molden.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/io/molden.py -------------------------------------------------------------------------------- /horton/io/molekel.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/io/molekel.py -------------------------------------------------------------------------------- /horton/io/molpro.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/io/molpro.py -------------------------------------------------------------------------------- /horton/io/test/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/io/test/__init__.py -------------------------------------------------------------------------------- /horton/io/test/common.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/io/test/common.py -------------------------------------------------------------------------------- /horton/io/test/test_cp2k.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/io/test/test_cp2k.py -------------------------------------------------------------------------------- /horton/io/test/test_cube.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/io/test/test_cube.py -------------------------------------------------------------------------------- /horton/io/test/test_gaussian.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/io/test/test_gaussian.py -------------------------------------------------------------------------------- /horton/io/test/test_internal.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/io/test/test_internal.py -------------------------------------------------------------------------------- /horton/io/test/test_iodata.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/io/test/test_iodata.py -------------------------------------------------------------------------------- /horton/io/test/test_lockedh5.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/io/test/test_lockedh5.py -------------------------------------------------------------------------------- /horton/io/test/test_molden.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/io/test/test_molden.py -------------------------------------------------------------------------------- /horton/io/test/test_molekel.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/io/test/test_molekel.py -------------------------------------------------------------------------------- /horton/io/test/test_molpro.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/io/test/test_molpro.py -------------------------------------------------------------------------------- /horton/io/test/test_vasp.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/io/test/test_vasp.py -------------------------------------------------------------------------------- /horton/io/test/test_wfn.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/io/test/test_wfn.py -------------------------------------------------------------------------------- /horton/io/test/test_xyz.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/io/test/test_xyz.py -------------------------------------------------------------------------------- /horton/io/utils.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/io/utils.py -------------------------------------------------------------------------------- /horton/io/vasp.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/io/vasp.py -------------------------------------------------------------------------------- /horton/io/wfn.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/io/wfn.py -------------------------------------------------------------------------------- /horton/io/xyz.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/io/xyz.py -------------------------------------------------------------------------------- /horton/log.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/log.py -------------------------------------------------------------------------------- /horton/meanfield/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/meanfield/__init__.py -------------------------------------------------------------------------------- /horton/meanfield/bond_order.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/meanfield/bond_order.py -------------------------------------------------------------------------------- /horton/meanfield/builtin.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/meanfield/builtin.py -------------------------------------------------------------------------------- /horton/meanfield/cext.pyx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/meanfield/cext.pyx -------------------------------------------------------------------------------- /horton/meanfield/convergence.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/meanfield/convergence.py -------------------------------------------------------------------------------- /horton/meanfield/gridgroup.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/meanfield/gridgroup.py -------------------------------------------------------------------------------- /horton/meanfield/guess.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/meanfield/guess.py -------------------------------------------------------------------------------- /horton/meanfield/hamiltonian.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/meanfield/hamiltonian.py -------------------------------------------------------------------------------- /horton/meanfield/indextransform.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/meanfield/indextransform.py -------------------------------------------------------------------------------- /horton/meanfield/libxc.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/meanfield/libxc.py -------------------------------------------------------------------------------- /horton/meanfield/observable.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/meanfield/observable.py -------------------------------------------------------------------------------- /horton/meanfield/occ.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/meanfield/occ.py -------------------------------------------------------------------------------- /horton/meanfield/orbitals.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/meanfield/orbitals.py -------------------------------------------------------------------------------- /horton/meanfield/project.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/meanfield/project.py -------------------------------------------------------------------------------- /horton/meanfield/response.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/meanfield/response.py -------------------------------------------------------------------------------- /horton/meanfield/rotate.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/meanfield/rotate.py -------------------------------------------------------------------------------- /horton/meanfield/scf.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/meanfield/scf.py -------------------------------------------------------------------------------- /horton/meanfield/scf_cdiis.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/meanfield/scf_cdiis.py -------------------------------------------------------------------------------- /horton/meanfield/scf_diis.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/meanfield/scf_diis.py -------------------------------------------------------------------------------- /horton/meanfield/scf_ediis.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/meanfield/scf_ediis.py -------------------------------------------------------------------------------- /horton/meanfield/scf_ediis2.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/meanfield/scf_ediis2.py -------------------------------------------------------------------------------- /horton/meanfield/scf_oda.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/meanfield/scf_oda.py -------------------------------------------------------------------------------- /horton/meanfield/test/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/meanfield/test/__init__.py -------------------------------------------------------------------------------- /horton/meanfield/test/common.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/meanfield/test/common.py -------------------------------------------------------------------------------- /horton/meanfield/test/test_bond_order.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/meanfield/test/test_bond_order.py -------------------------------------------------------------------------------- /horton/meanfield/test/test_builtin.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/meanfield/test/test_builtin.py -------------------------------------------------------------------------------- /horton/meanfield/test/test_gridgroup.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/meanfield/test/test_gridgroup.py -------------------------------------------------------------------------------- /horton/meanfield/test/test_guess.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/meanfield/test/test_guess.py -------------------------------------------------------------------------------- /horton/meanfield/test/test_hamiltonian.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/meanfield/test/test_hamiltonian.py -------------------------------------------------------------------------------- /horton/meanfield/test/test_indextransform.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/meanfield/test/test_indextransform.py -------------------------------------------------------------------------------- /horton/meanfield/test/test_libxc.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/meanfield/test/test_libxc.py -------------------------------------------------------------------------------- /horton/meanfield/test/test_observable.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/meanfield/test/test_observable.py -------------------------------------------------------------------------------- /horton/meanfield/test/test_occ.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/meanfield/test/test_occ.py -------------------------------------------------------------------------------- /horton/meanfield/test/test_orbitals.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/meanfield/test/test_orbitals.py -------------------------------------------------------------------------------- /horton/meanfield/test/test_project.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/meanfield/test/test_project.py -------------------------------------------------------------------------------- /horton/meanfield/test/test_response.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/meanfield/test/test_response.py -------------------------------------------------------------------------------- /horton/meanfield/test/test_rotate.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/meanfield/test/test_rotate.py -------------------------------------------------------------------------------- /horton/meanfield/test/test_scf.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/meanfield/test/test_scf.py -------------------------------------------------------------------------------- /horton/meanfield/test/test_scf_cdiis.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/meanfield/test/test_scf_cdiis.py -------------------------------------------------------------------------------- /horton/meanfield/test/test_scf_ediis.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/meanfield/test/test_scf_ediis.py -------------------------------------------------------------------------------- /horton/meanfield/test/test_scf_ediis2.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/meanfield/test/test_scf_ediis2.py -------------------------------------------------------------------------------- /horton/meanfield/test/test_scf_oda.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/meanfield/test/test_scf_oda.py -------------------------------------------------------------------------------- /horton/meanfield/test/test_utils.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/meanfield/test/test_utils.py -------------------------------------------------------------------------------- /horton/meanfield/utils.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/meanfield/utils.py -------------------------------------------------------------------------------- /horton/modelhamiltonians/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/modelhamiltonians/__init__.py -------------------------------------------------------------------------------- /horton/modelhamiltonians/physmodham.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/modelhamiltonians/physmodham.py -------------------------------------------------------------------------------- /horton/modelhamiltonians/test/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/modelhamiltonians/test/__init__.py -------------------------------------------------------------------------------- /horton/modelhamiltonians/test/test_hubbard.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/modelhamiltonians/test/test_hubbard.py -------------------------------------------------------------------------------- /horton/moments.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/moments.cpp -------------------------------------------------------------------------------- /horton/moments.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/moments.h -------------------------------------------------------------------------------- /horton/moments.pxd: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/moments.pxd -------------------------------------------------------------------------------- /horton/moments.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/moments.py -------------------------------------------------------------------------------- /horton/nucpot.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/nucpot.cpp -------------------------------------------------------------------------------- /horton/nucpot.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/nucpot.h -------------------------------------------------------------------------------- /horton/nucpot.pxd: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/nucpot.pxd -------------------------------------------------------------------------------- /horton/part/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/part/__init__.py -------------------------------------------------------------------------------- /horton/part/base.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/part/base.py -------------------------------------------------------------------------------- /horton/part/becke.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/part/becke.py -------------------------------------------------------------------------------- /horton/part/hirshfeld.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/part/hirshfeld.py -------------------------------------------------------------------------------- /horton/part/hirshfeld_i.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/part/hirshfeld_i.py -------------------------------------------------------------------------------- /horton/part/iterstock.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/part/iterstock.py -------------------------------------------------------------------------------- /horton/part/mbis.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/part/mbis.py -------------------------------------------------------------------------------- /horton/part/mulliken.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/part/mulliken.py -------------------------------------------------------------------------------- /horton/part/proatomdb.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/part/proatomdb.py -------------------------------------------------------------------------------- /horton/part/stockholder.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/part/stockholder.py -------------------------------------------------------------------------------- /horton/part/test/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/part/test/__init__.py -------------------------------------------------------------------------------- /horton/part/test/common.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/part/test/common.py -------------------------------------------------------------------------------- /horton/part/test/test_base.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/part/test/test_base.py -------------------------------------------------------------------------------- /horton/part/test/test_becke.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/part/test/test_becke.py -------------------------------------------------------------------------------- /horton/part/test/test_mbis.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/part/test/test_mbis.py -------------------------------------------------------------------------------- /horton/part/test/test_mulliken.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/part/test/test_mulliken.py -------------------------------------------------------------------------------- /horton/part/test/test_proatomdb.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/part/test/test_proatomdb.py -------------------------------------------------------------------------------- /horton/part/test/test_wpart.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/part/test/test_wpart.py -------------------------------------------------------------------------------- /horton/periodic.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/periodic.py -------------------------------------------------------------------------------- /horton/quadprog.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/quadprog.py -------------------------------------------------------------------------------- /horton/scripts/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/scripts/__init__.py -------------------------------------------------------------------------------- /horton/scripts/atomdb.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/scripts/atomdb.py -------------------------------------------------------------------------------- /horton/scripts/common.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/scripts/common.py -------------------------------------------------------------------------------- /horton/scripts/espfit.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/scripts/espfit.py -------------------------------------------------------------------------------- /horton/scripts/hdf2csv.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/scripts/hdf2csv.py -------------------------------------------------------------------------------- /horton/scripts/test/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/scripts/test/__init__.py -------------------------------------------------------------------------------- /horton/scripts/test/__init___.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/scripts/test/__init___.py -------------------------------------------------------------------------------- /horton/scripts/test/common.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/scripts/test/common.py -------------------------------------------------------------------------------- /horton/scripts/test/test_atomdb.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/scripts/test/test_atomdb.py -------------------------------------------------------------------------------- /horton/scripts/test/test_common.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/scripts/test/test_common.py -------------------------------------------------------------------------------- /horton/scripts/test/test_convert.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/scripts/test/test_convert.py -------------------------------------------------------------------------------- /horton/scripts/test/test_cubehead.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/scripts/test/test_cubehead.py -------------------------------------------------------------------------------- /horton/scripts/test/test_espfit.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/scripts/test/test_espfit.py -------------------------------------------------------------------------------- /horton/scripts/test/test_hdf2csv.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/scripts/test/test_hdf2csv.py -------------------------------------------------------------------------------- /horton/scripts/test/test_wpart.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/scripts/test/test_wpart.py -------------------------------------------------------------------------------- /horton/scripts/wpart.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/scripts/wpart.py -------------------------------------------------------------------------------- /horton/test/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/test/__init__.py -------------------------------------------------------------------------------- /horton/test/common.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/test/common.py -------------------------------------------------------------------------------- /horton/test/test_cache.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/test/test_cache.py -------------------------------------------------------------------------------- /horton/test/test_cell.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/test/test_cell.py -------------------------------------------------------------------------------- /horton/test/test_context.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/test/test_context.py -------------------------------------------------------------------------------- /horton/test/test_examples.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/test/test_examples.py -------------------------------------------------------------------------------- /horton/test/test_log.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/test/test_log.py -------------------------------------------------------------------------------- /horton/test/test_moments.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/test/test_moments.py -------------------------------------------------------------------------------- /horton/test/test_periodic.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/test/test_periodic.py -------------------------------------------------------------------------------- /horton/test/test_quadprog.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/test/test_quadprog.py -------------------------------------------------------------------------------- /horton/test/test_utils.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/test/test_utils.py -------------------------------------------------------------------------------- /horton/units.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/units.py -------------------------------------------------------------------------------- /horton/utils.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/horton/utils.py -------------------------------------------------------------------------------- /scripts/horton-atomdb.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/scripts/horton-atomdb.py -------------------------------------------------------------------------------- /scripts/horton-convert.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/scripts/horton-convert.py -------------------------------------------------------------------------------- /scripts/horton-cubehead.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/scripts/horton-cubehead.py -------------------------------------------------------------------------------- /scripts/horton-esp-cost.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/scripts/horton-esp-cost.py -------------------------------------------------------------------------------- /scripts/horton-esp-fit.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/scripts/horton-esp-fit.py -------------------------------------------------------------------------------- /scripts/horton-esp-gen.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/scripts/horton-esp-gen.py -------------------------------------------------------------------------------- /scripts/horton-esp-test.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/scripts/horton-esp-test.py -------------------------------------------------------------------------------- /scripts/horton-hdf2csv.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/scripts/horton-hdf2csv.py -------------------------------------------------------------------------------- /scripts/horton-regression-test.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/scripts/horton-regression-test.py -------------------------------------------------------------------------------- /scripts/horton-wpart.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/scripts/horton-wpart.py -------------------------------------------------------------------------------- /setup.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/setup.py -------------------------------------------------------------------------------- /tools/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/tools/__init__.py -------------------------------------------------------------------------------- /tools/boys.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/tools/boys.py -------------------------------------------------------------------------------- /tools/codecleaner.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/tools/codecleaner.py -------------------------------------------------------------------------------- /tools/convergence_tester/make_guesses.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/tools/convergence_tester/make_guesses.py -------------------------------------------------------------------------------- /tools/convergence_tester/plot.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/tools/convergence_tester/plot.py -------------------------------------------------------------------------------- /tools/convergence_tester/run_scf.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/tools/convergence_tester/run_scf.py -------------------------------------------------------------------------------- /tools/harmonics.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/tools/harmonics.py -------------------------------------------------------------------------------- /tools/moments.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/tools/moments.py -------------------------------------------------------------------------------- /tools/qa/README: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/tools/qa/README -------------------------------------------------------------------------------- /tools/qa/buildkite_build_horton_inplace.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/tools/qa/buildkite_build_horton_inplace.sh -------------------------------------------------------------------------------- /tools/qa/buildkite_build_horton_install.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/tools/qa/buildkite_build_horton_install.sh -------------------------------------------------------------------------------- /tools/qa/buildkite_common.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/tools/qa/buildkite_common.sh -------------------------------------------------------------------------------- /tools/qa/buildkite_doc_test.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/tools/qa/buildkite_doc_test.sh -------------------------------------------------------------------------------- /tools/qa/buildkite_dynamic_code_analysis.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/tools/qa/buildkite_dynamic_code_analysis.sh -------------------------------------------------------------------------------- /tools/qa/buildkite_dynamic_code_analysis2.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/tools/qa/buildkite_dynamic_code_analysis2.sh -------------------------------------------------------------------------------- /tools/qa/buildkite_merge_source.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/tools/qa/buildkite_merge_source.sh -------------------------------------------------------------------------------- /tools/qa/buildkite_static_code_analysis.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/tools/qa/buildkite_static_code_analysis.sh -------------------------------------------------------------------------------- /tools/qa/buildkite_unit_test.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/tools/qa/buildkite_unit_test.sh -------------------------------------------------------------------------------- /tools/qa/check_commits.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/tools/qa/check_commits.py -------------------------------------------------------------------------------- /tools/qa/check_names.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/tools/qa/check_names.py -------------------------------------------------------------------------------- /tools/qa/common.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/tools/qa/common.sh -------------------------------------------------------------------------------- /tools/qa/cpplint.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/tools/qa/cpplint.py -------------------------------------------------------------------------------- /tools/qa/fix_detached_head.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/tools/qa/fix_detached_head.sh -------------------------------------------------------------------------------- /tools/qa/get_master.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/tools/qa/get_master.sh -------------------------------------------------------------------------------- /tools/qa/install_cppcheck-1.73.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/tools/qa/install_cppcheck-1.73.sh -------------------------------------------------------------------------------- /tools/qa/install_deps_extra.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/tools/qa/install_deps_extra.py -------------------------------------------------------------------------------- /tools/qa/install_deps_extra_twobranches.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/tools/qa/install_deps_extra_twobranches.sh -------------------------------------------------------------------------------- /tools/qa/install_deps_pip.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/tools/qa/install_deps_pip.sh -------------------------------------------------------------------------------- /tools/qa/install_libint-2.0.3.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/tools/qa/install_libint-2.0.3.sh -------------------------------------------------------------------------------- /tools/qa/install_libxc-3.0.0.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/tools/qa/install_libxc-3.0.0.sh -------------------------------------------------------------------------------- /tools/qa/pycodestyle.ini: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/tools/qa/pycodestyle.ini -------------------------------------------------------------------------------- /tools/qa/pylintrc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/tools/qa/pylintrc -------------------------------------------------------------------------------- /tools/qa/remove_old_wheels.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/tools/qa/remove_old_wheels.py -------------------------------------------------------------------------------- /tools/qa/simulate_trapdoor_pr.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/tools/qa/simulate_trapdoor_pr.py -------------------------------------------------------------------------------- /tools/qa/test_all_ancestor.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/tools/qa/test_all_ancestor.sh -------------------------------------------------------------------------------- /tools/qa/test_all_feature.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/tools/qa/test_all_feature.sh -------------------------------------------------------------------------------- /tools/qa/test_all_twobranches.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/tools/qa/test_all_twobranches.sh -------------------------------------------------------------------------------- /tools/qa/trapdoor.cfg: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/tools/qa/trapdoor.cfg -------------------------------------------------------------------------------- /tools/qa/trapdoor.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/tools/qa/trapdoor.py -------------------------------------------------------------------------------- /tools/qa/trapdoor_coverage.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/tools/qa/trapdoor_coverage.py -------------------------------------------------------------------------------- /tools/qa/trapdoor_cppcheck.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/tools/qa/trapdoor_cppcheck.py -------------------------------------------------------------------------------- /tools/qa/trapdoor_cpplint.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/tools/qa/trapdoor_cpplint.py -------------------------------------------------------------------------------- /tools/qa/trapdoor_doxygen.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/tools/qa/trapdoor_doxygen.py -------------------------------------------------------------------------------- /tools/qa/trapdoor_import.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/tools/qa/trapdoor_import.py -------------------------------------------------------------------------------- /tools/qa/trapdoor_namespace.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/tools/qa/trapdoor_namespace.py -------------------------------------------------------------------------------- /tools/qa/trapdoor_pycodestyle.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/tools/qa/trapdoor_pycodestyle.py -------------------------------------------------------------------------------- /tools/qa/trapdoor_pydocstyle.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/tools/qa/trapdoor_pydocstyle.py -------------------------------------------------------------------------------- /tools/qa/trapdoor_pylint.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/tools/qa/trapdoor_pylint.py -------------------------------------------------------------------------------- /tools/stripfchk.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/tools/stripfchk.py -------------------------------------------------------------------------------- /tools/test_harmonics.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/tools/test_harmonics.py -------------------------------------------------------------------------------- /updateheaders.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/updateheaders.py -------------------------------------------------------------------------------- /updatesite.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/updatesite.py -------------------------------------------------------------------------------- /updateversion.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/horton/HEAD/updateversion.py --------------------------------------------------------------------------------