LICENSE
MANIFEST
MANIFEST.in
README
setup.cfg
setup.py
Data/basis-ra-ano.dat
Data/basis-rn-ano-nofg.py
Data/basis-rn-ano.dat
Data/basis-rn-ano.py
Data/basis_321.dat
Data/basis_631.dat
Data/basis_631.py
Data/basis_6311pp_2d_2p.dat
Data/basis_6311pp_3d_3p.dat
Data/basis_6311pp_3df_3pd.dat
Data/basis_6311ss.dat
Data/basis_631ppss.dat
Data/basis_631ss.dat
Data/basis_ccpvdz.dat
Data/basis_ccpvtz.dat
Data/basis_ccpvtzmf.dat
Data/basis_converter.py
Data/basis_converter_jaguar.py
Data/basis_dzvp.dat
Data/basis_lacvp.dat
Data/basis_lacvp.py
Data/basis_sto3g.dat
Data/basis_sto6g.dat
Data/lebedev_write.py
Data/legendre_write.py
Doc/Makefile
Doc/basis-shell.rst
Doc/conf.py
Doc/index.html
Doc/index.rst
Doc/notes
Doc/_build/pyq.tgz
Doc/_build/doctrees/PyQuante.doctree
Doc/_build/doctrees/environment.pickle
Doc/_build/doctrees/index.doctree
Doc/_build/html/.buildinfo
Doc/_build/html/genindex.html
Doc/_build/html/index.html
Doc/_build/html/objects.inv
Doc/_build/html/search.html
Doc/_build/html/searchindex.js
Doc/_build/html/_sources/PyQuante.txt
Doc/_build/html/_sources/index.txt
Doc/_build/html/_static/basic.css
Doc/_build/html/_static/default.css
Doc/_build/html/_static/doctools.js
Doc/_build/html/_static/file.png
Doc/_build/html/_static/jquery.js
Doc/_build/html/_static/minus.png
Doc/_build/html/_static/plus.png
Doc/_build/html/_static/pygments.css
Doc/_build/html/_static/searchtools.js
Doc/_build/latex/Makefile
Doc/_build/latex/fncychap.sty
Doc/_build/latex/howto.cls
Doc/_build/latex/manual.cls
Doc/_build/latex/python.ist
Doc/_build/latex/sphinx.sty
Doc/_build/latex/tabulary.sty
MobiCode/mobimol.py
MobiCode/mobihf/ABLD.BAT
MobiCode/mobihf/CMOBIHF.PYD
MobiCode/mobihf/bld.inf
MobiCode/mobihf/build_all.cmd
MobiCode/mobihf/cmobihf.cpp
MobiCode/mobihf/cmobihf.h
MobiCode/mobihf/cmobihf.mmp
MobiCode/mobihf/mobihf.py
OtherScripts/env.csh
OtherScripts/h2_jk.py
OtherScripts/h4_jk.py
PyQuante/AnalyticDerivatives.py
PyQuante/Atom.py
PyQuante/AtomicGrid.py
PyQuante/Bunch.py
PyQuante/CGBF.py
PyQuante/CI.py
PyQuante/CachedIntindex.py
PyQuante/Constants.py
PyQuante/Convergence.py
PyQuante/DFunctionals.py
PyQuante/DFunctionalsOld.py
PyQuante/DMP.py
PyQuante/Dynamics.py
PyQuante/EN2.py
PyQuante/Element.py
PyQuante/GridPoint.py
PyQuante/HFGF.py
PyQuante/Ints.py
PyQuante/LA2.py
PyQuante/Lebedev.py
PyQuante/Legendre.py
PyQuante/MG2.py
PyQuante/MINDO3.py
PyQuante/MINDO3_Parameters.py
PyQuante/MP.py
PyQuante/Minimizers.py
PyQuante/MolecularGrid.py
PyQuante/Molecule.py
PyQuante/NEB.py
PyQuante/NumWrap.py
PyQuante/OEP.py
PyQuante/PGBF.py
PyQuante/PyQuante2.py
PyQuante/Slater.py
PyQuante/Solvers.py
PyQuante/TestMolecules.py
PyQuante/ThomasFermi.py
PyQuante/Util.py
PyQuante/Wavefunction.py
PyQuante/__init__.py
PyQuante/dft.py
PyQuante/fermi_dirac.py
PyQuante/force.py
PyQuante/hartree_fock.py
PyQuante/hgp.py
PyQuante/leapfrog.py
PyQuante/logger.py
PyQuante/optimize.py
PyQuante/pressure.py
PyQuante/pyints.py
PyQuante/qmmd.py
PyQuante/rohf.py
PyQuante/rys.py
PyQuante/settings.py
PyQuante/test_expmat.py
PyQuante/test_getsh.py
PyQuante.egg-info/PKG-INFO
PyQuante.egg-info/SOURCES.txt
PyQuante.egg-info/dependency_links.txt
PyQuante.egg-info/top_level.txt
PyQuante/Basis/Tools.py
PyQuante/Basis/__init__.py
PyQuante/Basis/basis.py
PyQuante/Basis/ccpvdz.py
PyQuante/Basis/ccpvtz.py
PyQuante/Basis/dzvp.py
PyQuante/Basis/lacvp.py
PyQuante/Basis/p321.py
PyQuante/Basis/p631.py
PyQuante/Basis/p6311pp_2d_2p.py
PyQuante/Basis/p6311pp_3d_3p.py
PyQuante/Basis/p6311pp_3df_3pd.py
PyQuante/Basis/p6311ss.py
PyQuante/Basis/p631ppss.py
PyQuante/Basis/p631ss.py
PyQuante/Basis/sto3g.py
PyQuante/Basis/sto6g.py
PyQuante/IO/Cube.py
PyQuante/IO/Data.py
PyQuante/IO/Handlers.py
PyQuante/IO/Jaguar.py
PyQuante/IO/Matlab.py
PyQuante/IO/Molf.py
PyQuante/IO/OpenBabelBackend.py
PyQuante/IO/PyQuanteBackend.py
PyQuante/IO/XYZ.py
PyQuante/IO/__init__.py
PyQuante/IO/FormatHandlers/CML.py
PyQuante/IO/FormatHandlers/HandlerList.py
PyQuante/IO/FormatHandlers/XYZ.py
PyQuante/IO/FormatHandlers/__init__.py
Src/chgp.c
Src/chgp.h
Src/cints.c
Src/cints.h
Src/crys.c
Src/crys.h
Src/PyQuante/__init__.py
Src/PyQuante/clibint.c
Src/PyQuante/clibint.pyx
Src/PyQuante/contracted_gto.c
Src/PyQuante/contracted_gto.pxd
Src/PyQuante/contracted_gto.pyx
Src/PyQuante/primitive_gto.c
Src/PyQuante/primitive_gto.pxd
Src/PyQuante/primitive_gto.pyx
Src/PyQuante/shell.c
Src/PyQuante/shell.pxd
Src/PyQuante/shell.pyx
Src/lib/clibint.c
Src/lib/clibint.h
Src/lib/contracted-gto.c
Src/lib/contracted-gto.h
Src/lib/primitive-gto.c
Src/lib/primitive-gto.h
Src/lib/shell.c
Src/lib/shell.h
Src/lib/utils/CuTest.c
Src/lib/utils/CuTest.h
Src/lib/utils/crys.c
Src/lib/utils/crys.h
Src/lib/utils/math.c
Src/lib/utils/math.h
Src/lib/utils/swap.c
Src/lib/utils/swap.h
Src/lib/utils/xmlreader.c
Src/lib/utils/xmlreader.h
Src/lib/utils/tests/AllTests.c
Src/lib/utils/tests/SConscript
Src/lib/utils/tests/TestMath.c
Src/lib/utils/tests/gmon.out
Src/lib/utils/tests/test_Fm.py
Src/tools/tests_template/AllTests.c
Src/tools/tests_template/CuTestTest.c
Tests/.gdb_history
Tests/DFTSweet.py
Tests/MiniSweet.py
Tests/MultipoleTest.py
Tests/StephenGibson.py
Tests/TessSweet.py
Tests/UnitSweet.py
Tests/WaterSweet.py
Tests/analtic_forcetest.py
Tests/be_oep.py
Tests/ch4_mp2.py
Tests/cpbe_test.py
Tests/dens_grad_test.py
Tests/func_deriv_check.py
Tests/gamess_uk_atoms.py
Tests/h2.py
Tests/h2_cis.py
Tests/h2_dft.py
Tests/h2_dissoc_dft.py
Tests/h2_ft_dft.py
Tests/h2_ft_hf.py
Tests/h2_mp2.py
Tests/h2o.py
Tests/h2o_dft.py
Tests/h2o_mindo.py
Tests/h_dft.py
Tests/he.py
Tests/he_dft.py
Tests/he_mp2.py
Tests/integrals.py
Tests/li_dft.py
Tests/li_ft_dft.py
Tests/lih_dft.py
Tests/lih_dissoc_dft.py
Tests/lih_float_basis.py
Tests/lih_mp2.py
Tests/ne.py
Tests/no_uhf.py
Tests/numerical_forcetest.py
Tests/numpy_tests.py
Tests/odft_suite.py
Tests/oh_mindo.py
Tests/ohm.py
Tests/output_test.py
Tests/pople_family_atoms.py
Tests/runalltests.py
Tests/sciunittest.py
Tests/test_cint.py
Tests/test_en2.py
Tests/test_exx.py
Tests/test_funcs.py
Tests/test_io.py
Tests/test_mopac_forces.py
Tests/cython_tests/test_bfs.py
Tests/cython_tests/test_run.py
Tests/test_io_data/eth.gamin
Tests/test_io_data/eth.gau
Tests/test_io_data/eth.gzmat
Tests/test_io_data/ethmat.nw
Tests/test_io_data/ethmat.pdb
Tests/test_io_data/ethmat.xyz
Tests/test_io_data/h2.cml
Tests/test_io_data/h2_pyq.xyz
f77ints/Makefile
f77ints/cints_f77wrap.c
f77ints/fints.f
f77ints/test.f
f77ints/test_cint.f
qchem_generator/Makefile
qchem_generator/README
qchem_generator/bs
qchem_generator/cints.c
qchem_generator/cints.h
qchem_generator/h2.c
qchem_generator/h2_sto.c
qchem_generator/h2o.c
qchem_generator/linalg.c
qchem_generator/linalg.h
qchem_generator/main_template.c
qchem_generator/make_hf_driver.py
qchem_generator/qc.c
qchem_generator/qc.h
qchem_generator/qchem_generator.txt
qchem_generator/test_linalg.c