.cardboardlint.yml
.coveragerc
.gitattributes
.gitignore
.gitmodules
.pycodestylerc
.pydocstylerc
.pylintrc
.travis.yml
AUTHORS
HEADER
LICENSE
README.md
pyproject.toml
requirements.txt
requirements_dev.txt
updateheaders.py
.github/pull_request_template.md
.github/ISSUE_TEMPLATE/bug-report.md
.github/ISSUE_TEMPLATE/feature-request.md
.github/ISSUE_TEMPLATE/question.md
.github/workflows/pypi_release.yaml
chemtools/__init__.py
chemtools/conceptual/__init__.py
chemtools/conceptual/base.py
chemtools/conceptual/cubic.py
chemtools/conceptual/exponential.py
chemtools/conceptual/general.py
chemtools/conceptual/leastnorm.py
chemtools/conceptual/linear.py
chemtools/conceptual/mixed.py
chemtools/conceptual/quadratic.py
chemtools/conceptual/rational.py
chemtools/conceptual/squareroot.py
chemtools/conceptual/utils.py
chemtools/conceptual/test/__init__.py
chemtools/conceptual/test/test_base.py
chemtools/conceptual/test/test_cubic.py
chemtools/conceptual/test/test_exponential.py
chemtools/conceptual/test/test_general.py
chemtools/conceptual/test/test_least_norm.py
chemtools/conceptual/test/test_linear.py
chemtools/conceptual/test/test_mixed.py
chemtools/conceptual/test/test_quadratic.py
chemtools/conceptual/test/test_rational.py
chemtools/conceptual/test/test_squareroot.py
chemtools/data/README
chemtools/data/__init__.py
chemtools/data/atom_01_H_N01_M2_ub3lyp_ccpvtz_g09.fchk
chemtools/data/atom_08_O_N08_M3_ub3lyp_ccpvtz_g09.fchk
chemtools/data/atom_08_O_N09_M2_ub3lyp_ccpvtz_g09.fchk
chemtools/data/c3h2o_q+0_ub3lyp_augccpvdz.fchk
chemtools/data/c4h4_ub3lyp_ccpvdz.fchk
chemtools/data/ch3_utpsstpss_321g.fchk
chemtools/data/ch4_rhf_ccpvdz.fchk
chemtools/data/ch4_uhf_ccpvdz.fchk
chemtools/data/ch4_uhf_ccpvdz.wfn
chemtools/data/data_cubegen_g09_C01_ch4_uhf_ccpvdz.npz
chemtools/data/data_elf_nciplot_h2o_dimer_pbe_sto3g.npz
chemtools/data/data_fortran_ch4_uhf_ccpvdz.npz
chemtools/data/data_horton_fchk_ch4_uhf_ccpvdz.npz
chemtools/data/data_horton_fchk_h2o_ub3lyp_ccpvtz.npz
chemtools/data/data_multiwfn36_fchk_c3h2o_q+0_ub3lyp_augccpvdz.npz
chemtools/data/data_multiwfn36_fchk_c4h4_ub3lyp_ccpvdz.npz
chemtools/data/data_multiwfn36_fchk_h2o_q+0_ub3lyp_ccpvtz.npz
chemtools/data/data_multiwfn36_fchk_li2_q+0_ub3lyp_ccpvdz.npz
chemtools/data/h2o_ab_basis_map_alpha.npy
chemtools/data/h2o_ab_basis_map_beta.npy
chemtools/data/h2o_coeff_ab_mo_alpha.npy
chemtools/data/h2o_coeff_ab_mo_beta.npy
chemtools/data/h2o_dimer_pbe_sto3g-dens.cube
chemtools/data/h2o_dimer_pbe_sto3g-elf.cube
chemtools/data/h2o_dimer_pbe_sto3g-grad.cube
chemtools/data/h2o_dimer_pbe_sto3g.fchk
chemtools/data/h2o_dimer_pbe_sto3g.wfn
chemtools/data/h2o_occupations_alpha.npy
chemtools/data/h2o_occupations_beta.npy
chemtools/data/h2o_olp_ab_ab_alpha.npy
chemtools/data/h2o_olp_ab_ab_beta.npy
chemtools/data/h2o_q+0_ub3lyp_ccpvtz.fchk
chemtools/data/h2o_q+1_ub3lyp_ccpvtz.fchk
chemtools/data/h2o_q-1_ub3lyp_ccpvtz.fchk
chemtools/data/h2o_rhf_sto3g.fchk
chemtools/data/h2o_rpbepbe_sto3g.fchk
chemtools/data/li2_q+0_ub3lyp_ccpvdz.fchk
chemtools/data/naclo4_ab_atom_indices.npy
chemtools/data/naclo4_coeff_ab_mmo.npy
chemtools/data/naclo4_coeff_ab_mo.npy
chemtools/data/naclo4_coeff_ab_quambo.npy
chemtools/data/naclo4_coeff_ab_quao.npy
chemtools/data/naclo4_occupations.npy
chemtools/data/naclo4_olp_aao_aao.npy
chemtools/data/naclo4_olp_aao_ab.npy
chemtools/data/naclo4_olp_ab_ab.npy
chemtools/data/naclo4_qab_atom_indices.npy
chemtools/data/o2_uhf.fchk
chemtools/data/o2_uhf.wfn
chemtools/data/o2_uhf_virtual.fchk
chemtools/data/o2_uhf_virtual.wfn
chemtools/data/water_b3lyp_sto3g.fchk
chemtools/data/examples/__init__.py
chemtools/data/examples/acrolein_q+0.fchk
chemtools/data/examples/acrolein_q+1.fchk
chemtools/data/examples/acrolein_q-1.fchk
chemtools/data/examples/aniline_protonated_q+0.fchk
chemtools/data/examples/aniline_protonated_q+1.fchk
chemtools/data/examples/aniline_protonated_q+2.fchk
chemtools/data/examples/aniline_q+0.fchk
chemtools/data/examples/aniline_q+1.fchk
chemtools/data/examples/aniline_q-1.fchk
chemtools/data/examples/atom_kr.fchk
chemtools/data/examples/benzene_q+0.fchk
chemtools/data/examples/benzene_q+1.fchk
chemtools/data/examples/benzene_q-1.fchk
chemtools/data/examples/c4h4.fchk
chemtools/data/examples/ch2nh2_q+0.fchk
chemtools/data/examples/ch2nh2_q+1.fchk
chemtools/data/examples/ch2nh2_q+2.fchk
chemtools/data/examples/ch2o_q+0.fchk
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chemtools/data/examples/ch2o_q-1.fchk
chemtools/data/examples/ch4.fchk
chemtools/data/examples/coh2_q+0_ub3lyp_6311g.fchk
chemtools/data/examples/coh2_q+1_ub3lyp_6311g.fchk
chemtools/data/examples/coh2_q-1_ub3lyp_6311g.fchk
chemtools/data/examples/cyclobutadiene_q+0.fchk
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chemtools/data/examples/cyclooctatetraene_planer_q+1.fchk
chemtools/data/examples/cyclooctatetraene_planer_q-1.fchk
chemtools/data/examples/cyclopropenium_oxide.fchk
chemtools/data/examples/cyclopropenium_q+0.fchk
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chemtools/data/examples/cyclopropenium_q+2.fchk
chemtools/data/examples/cyclopropenium_q-1.fchk
chemtools/data/examples/dichloropyrazine25.fchk
chemtools/data/examples/dichloropyridine26_q+0.fchk
chemtools/data/examples/dichloropyridine26_q+1.fchk
chemtools/data/examples/dichloropyridine26_q-1.fchk
chemtools/data/examples/ethane.fchk
chemtools/data/examples/ethene.fchk
chemtools/data/examples/ethyne.fchk
chemtools/data/examples/formamide_q+0.fchk
chemtools/data/examples/formamide_q+1.fchk
chemtools/data/examples/formamide_q-1.fchk
chemtools/data/examples/formic_acid_dimer.fchk
chemtools/data/examples/furan_q+0.fchk
chemtools/data/examples/furan_q+1.fchk
chemtools/data/examples/furan_q-1.fchk
chemtools/data/examples/h2o.fchk
chemtools/data/examples/h2o_dimer.fchk
chemtools/data/examples/malondialdehyde_enol.fchk
chemtools/data/examples/malondialdehyde_keto.fchk
chemtools/data/examples/nh3.fchk
chemtools/data/examples/pyridine_q+0.fchk
chemtools/data/examples/pyridine_q+1.fchk
chemtools/data/examples/pyridine_q-1.fchk
chemtools/data/examples/pyrrole_q+0.fchk
chemtools/data/examples/pyrrole_q+1.fchk
chemtools/data/examples/pyrrole_q-1.fchk
chemtools/data/examples/scl2.fchk
chemtools/data/examples/secl2.fchk
chemtools/data/examples/sefbr.fchk
chemtools/data/examples/images/ch2o-ff_fmo.jpg
chemtools/data/examples/images/ch2o-ffm_fd.jpg
chemtools/data/examples/images/ch2o_dual_fmo.jpg
chemtools/data/examples/images/elf080_ch2o_q+0.jpg
chemtools/data/examples/images/elf080_chonh2_hyperbolic.jpg
chemtools/data/examples/images/elf080_h2o_dimer.jpg
chemtools/data/examples/images/esp_dichloropyridine26_q+0.png
chemtools/data/examples/images/esp_scl2.png
chemtools/data/examples/images/local_ip.jpg
chemtools/data/examples/images/lol055_ch2o_q+0.jpg
chemtools/data/examples/images/lol055_chonh2.jpg
chemtools/data/examples/images/lol055_chonh2_hyperbolic.jpg
chemtools/data/examples/images/mo0037_38_dichloropyridine.jpg
chemtools/data/examples/images/mo0045_h2o.png
chemtools/data/examples/images/nci_formic_acid_dimer.jpg
chemtools/data/examples/images/nci_h2o_dimer.jpg
chemtools/data/examples/images/top_c4h4.jpg
chemtools/denstools/__init__.py
chemtools/denstools/densbased.py
chemtools/denstools/test/__init__.py
chemtools/denstools/test/test_densbased.py
chemtools/orbstools/__init__.py
chemtools/orbstools/orthogonalization.py
chemtools/orbstools/partition.py
chemtools/orbstools/quasi.py
chemtools/orbstools/tests/test_orthogonalization.py
chemtools/orbstools/tests/test_partition.py
chemtools/orbstools/tests/test_quasi.py
chemtools/outputs/__init__.py
chemtools/outputs/plot.py
chemtools/outputs/vmd.py
chemtools/outputs/test/__init__.py
chemtools/outputs/test/test_vmd.py
chemtools/scripts/__init__.py
chemtools/scripts/chemtools_conceptual.py
chemtools/scripts/chemtools_elf.py
chemtools/scripts/chemtools_esp.py
chemtools/scripts/chemtools_lol.py
chemtools/scripts/chemtools_mot.py
chemtools/scripts/chemtools_nci.py
chemtools/scripts/common.py
chemtools/scripts/main.py
chemtools/toolbox/__init__.py
chemtools/toolbox/conceptual.py
chemtools/toolbox/densbased.py
chemtools/toolbox/dftbased.py
chemtools/toolbox/interactions.py
chemtools/toolbox/iqa.py
chemtools/toolbox/kinetic.py
chemtools/toolbox/motbased.py
chemtools/toolbox/oxidation.py
chemtools/toolbox/topology.py
chemtools/toolbox/utils.py
chemtools/toolbox/test/__init__.py
chemtools/toolbox/test/test_conceptual_condensed.py
chemtools/toolbox/test/test_conceptual_global.py
chemtools/toolbox/test/test_conceptual_local.py
chemtools/toolbox/test/test_densbased.py
chemtools/toolbox/test/test_dftbased.py
chemtools/toolbox/test/test_elf.py
chemtools/toolbox/test/test_iqa.py
chemtools/toolbox/test/test_kinetic.py
chemtools/toolbox/test/test_nci.py
chemtools/toolbox/test/test_oxidation.py
chemtools/toolbox/test/test_partition.py
chemtools/toolbox/test/test_topology.py
chemtools/toolbox/test/test_utils.py
chemtools/topology/__init__.py
chemtools/topology/critical.py
chemtools/topology/point.py
chemtools/topology/test/__init__.py
chemtools/topology/test/test_critical.py
chemtools/topology/test/test_point.py
chemtools/utils/__init__.py
chemtools/utils/cube.py
chemtools/utils/mesh.py
chemtools/utils/utils.py
chemtools/utils/test/__init__.py
chemtools/utils/test/test_cube.py
chemtools/utils/test/test_mesh.py
chemtools/utils/test/test_utils.py
chemtools/wrappers/__init__.py
chemtools/wrappers/grid.py
chemtools/wrappers/molecule.py
chemtools/wrappers/part.py
chemtools/wrappers/test/test_grid.py
chemtools/wrappers/test/test_molecule.py
chemtools/wrappers/test/test_part.py
doc/Makefile
doc/conf.py
doc/hover_win_generator.py
doc/index.rst
doc/intro_about.rst
doc/intro_citing.rst
doc/intro_conduct.rst
doc/intro_contact.rst
doc/intro_license.rst
doc/make.bat
doc/references.bib
doc/sci_doc_conceptual.rst
doc/sci_doc_condensedtool.rst
doc/sci_doc_dftbased.rst
doc/sci_doc_dftbased_dens.rst
doc/sci_doc_dftbased_esp.rst
doc/sci_doc_dftbased_it.rst
doc/sci_doc_dftbased_ked.rst
doc/sci_doc_global_exponential.rst
doc/sci_doc_global_general.rst
doc/sci_doc_global_linear.rst
doc/sci_doc_global_quadratic.rst
doc/sci_doc_global_rational.rst
doc/sci_doc_globaltool.rst
doc/sci_doc_local_linear.rst
doc/sci_doc_local_quadratic.rst
doc/sci_doc_localtool.rst
doc/sci_doc_nci.rst
doc/sci_doc_orbitaltool.rst
doc/sci_doc_zref.rst
doc/tech_api.rst
doc/tech_dev.rst
doc/usr_doc_installation.rst
doc/usr_doc_quick_start.rst
doc/_static/CDFT-GCP.png
doc/_static/CDFT.png
doc/_static/H2O-CH4-BCO-nci.jpg
doc/_static/H2O_dimer_dens_rdg.jpg
doc/_static/chemtools_favicon.ico
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doc/_templates/autosummary/base.rst
doc/_templates/autosummary/class.rst
doc/_templates/autosummary/function.rst
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examples/README.txt
examples/conceptual/README.txt
examples/conceptual/ex001_gloabl_quadratic_energy_fmo.py
examples/conceptual/ex002_global_quadratic_energy_fd.py
examples/conceptual/ex003_global_linear_energy_fmo.py
examples/conceptual/ex004_global_linear_energy_fd.py
examples/conceptual/ex005_local_linear_ff_fmo_plot.py
examples/conceptual/ex006_local_linear_ff_fd_plot.py
examples/conceptual/ex007_local_linear_dual_fmo_plot.py
examples/conceptual/ex008_global_energy_models_fmo_plot.py
examples/conceptual/ex009_global_energy_models_fd_plot.py
examples/conceptual/ex010_local_quadratic_ff_fmo_contour_plot.py
examples/density/README.txt
examples/density/ex001_local_ip_plot.py
examples/elf/README.txt
examples/elf/ex001_elf_plot.py
examples/elf/ex002_elf_plot.py
examples/elf/ex003_elf_plot.py
examples/elf/ex004_elf_plot.py
examples/esp/README.txt
examples/esp/ex001_esp_plot.py
examples/esp/ex002_esp_plot.py
examples/lol/README.txt
examples/lol/ex001_lol_plot.py
examples/lol/ex002_lol_plot.py
examples/lol/ex003_lol_plot.py
examples/nci/README.txt
examples/nci/ex001_nci_plot.py
examples/nci/ex002_nci_plot.py
examples/nci/ex003_nci_plot.py
examples/orbital/README.txt
examples/orbital/ex001_mot_plot.py
examples/orbital/ex002_mot_plot.py
examples/topology/README.txt
examples/topology/ex001_top_plot.py
qc_chemtools.egg-info/PKG-INFO
qc_chemtools.egg-info/SOURCES.txt
qc_chemtools.egg-info/dependency_links.txt
qc_chemtools.egg-info/requires.txt
qc_chemtools.egg-info/scm_file_list.json
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tools/gitversion.py
tools/rug.py
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