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| mrchem/mrchem-1.1.3/.circleci |
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| mrchem/mrchem-1.1.3/.githooks/LICENSE-Python |
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| mrchem/mrchem-1.1.3/.github |
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| mrchem/mrchem-1.1.3/cmake |
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| mrchem/mrchem-1.1.3/share/sad_basis/C.bas |
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| mrchem/mrchem-1.1.3/share/sad_basis/Ca.bas |
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| mrchem/mrchem-1.1.3/share/sad_basis/Cd.bas |
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| mrchem/mrchem-1.1.3/share/sad_basis/Cd.dens |
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| mrchem/mrchem-1.1.3/share/sad_basis/Cl.bas |
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| mrchem/mrchem-1.1.3/share/sad_basis/Co.bas |
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| mrchem/mrchem-1.1.3/share/sad_basis/Cu.bas |
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| mrchem/mrchem-1.1.3/share/sad_basis/F.bas |
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| mrchem/mrchem-1.1.3/share/sad_basis/Fe.bas |
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| mrchem/mrchem-1.1.3/share/sad_basis/Ge.bas |
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| mrchem/mrchem-1.1.3/share/sad_basis/H.bas |
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| mrchem/mrchem-1.1.3/share/sad_basis/He.bas |
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| mrchem/mrchem-1.1.3/share/sad_basis/In.bas |
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| mrchem/mrchem-1.1.3/share/sad_basis/K.bas |
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| mrchem/mrchem-1.1.3/share/sad_basis/Li.bas |
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| mrchem/mrchem-1.1.3/share/sad_basis/Mg.bas |
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| mrchem/mrchem-1.1.3/share/sad_basis/Mg.dens |
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| mrchem/mrchem-1.1.3/share/sad_basis/Mn.bas |
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| mrchem/mrchem-1.1.3/share/sad_basis/Mn.dens |
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| mrchem/mrchem-1.1.3/share/sad_basis/Mo.bas |
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| mrchem/mrchem-1.1.3/share/sad_basis/N.bas |
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| mrchem/mrchem-1.1.3/share/sad_basis/Na.bas |
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| mrchem/mrchem-1.1.3/share/sad_basis/Ne.bas |
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| mrchem/mrchem-1.1.3/share/sad_basis/Ne.dens |
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| mrchem/mrchem-1.1.3/share/sad_basis/Ni.bas |
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| mrchem/mrchem-1.1.3/share/sad_basis/Ni.dens |
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| mrchem/mrchem-1.1.3/share/sad_basis/O.bas |
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| mrchem/mrchem-1.1.3/share/sad_basis/P.bas |
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| mrchem/mrchem-1.1.3/share/sad_basis/Pd.bas |
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| mrchem/mrchem-1.1.3/share/sad_basis/Rb.bas |
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| mrchem/mrchem-1.1.3/share/sad_basis/Rh.bas |
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| mrchem/mrchem-1.1.3/share/sad_basis/Rh.dens |
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| mrchem/mrchem-1.1.3/share/sad_basis/Ru.bas |
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| mrchem/mrchem-1.1.3/share/sad_basis/Ru.dens |
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| mrchem/mrchem-1.1.3/share/sad_basis/S.bas |
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| mrchem/mrchem-1.1.3/share/sad_basis/S.dens |
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| mrchem/mrchem-1.1.3/share/sad_basis/Sb.bas |
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| mrchem/mrchem-1.1.3/share/sad_basis/Sb.dens |
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| mrchem/mrchem-1.1.3/share/sad_basis/Sc.bas |
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| mrchem/mrchem-1.1.3/share/sad_basis/Sc.dens |
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| mrchem/mrchem-1.1.3/share/sad_basis/Se.bas |
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| mrchem/mrchem-1.1.3/share/sad_basis/Se.dens |
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| mrchem/mrchem-1.1.3/share/sad_basis/Si.bas |
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| mrchem/mrchem-1.1.3/share/sad_basis/Si.dens |
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| mrchem/mrchem-1.1.3/share/sad_basis/Sn.bas |
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| mrchem/mrchem-1.1.3/share/sad_basis/Sn.dens |
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| mrchem/mrchem-1.1.3/share/sad_basis/Sr.bas |
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| mrchem/mrchem-1.1.3/share/sad_basis/Sr.dens |
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| mrchem/mrchem-1.1.3/share/sad_basis/Tc.bas |
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| mrchem/mrchem-1.1.3/share/sad_basis/Te.bas |
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| mrchem/mrchem-1.1.3/share/sad_basis/Te.dens |
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| mrchem/mrchem-1.1.3/share/sad_basis/Ti.bas |
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| mrchem/mrchem-1.1.3/share/sad_basis/Ti.dens |
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| mrchem/mrchem-1.1.3/share/sad_basis/V.bas |
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| mrchem/mrchem-1.1.3/share/sad_basis/V.dens |
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| mrchem/mrchem-1.1.3/share/sad_basis/Xe.bas |
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| mrchem/mrchem-1.1.3/share/sad_basis/Xe.dens |
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| mrchem/mrchem-1.1.3/share/sad_basis/Y.bas |
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| mrchem/mrchem-1.1.3/share/sad_basis/Y.dens |
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| mrchem/mrchem-1.1.3/share/sad_basis/Zn.bas |
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| mrchem/mrchem-1.1.3/share/sad_basis/Zn.dens |
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| mrchem/mrchem-1.1.3/share/sad_basis/Zr.bas |
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| mrchem/mrchem-1.1.3/share/sad_basis/Zr.dens |
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| mrchem/mrchem-1.1.3/src |
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| mrchem/mrchem-1.1.3/src/CMakeLists.txt |
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| mrchem/mrchem-1.1.3/src/CMakeLists.txt.object |
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| mrchem/mrchem-1.1.3/src/CMakeLists.txt.rpath |
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| mrchem/mrchem-1.1.3/src/driver.cpp |
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| mrchem/mrchem-1.1.3/src/driver.h |
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| mrchem/mrchem-1.1.3/src/mrchem.cpp |
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| mrchem/mrchem-1.1.3/src/mrchem.h |
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| mrchem/mrchem-1.1.3/src/properties |
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| mrchem/mrchem-1.1.3/src/properties/SCFEnergy.h |
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| mrchem/mrchem-1.1.3/src/qmfunctions |
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| mrchem/mrchem-1.1.3/src/qmfunctions/CMakeLists.txt |
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| mrchem/mrchem-1.1.3/src/qmfunctions/qmfunction_fwd.h |
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| mrchem/mrchem-1.1.3/src/qmfunctions/qmfunction_utils.cpp |
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| mrchem/mrchem-1.1.3/src/qmfunctions/qmfunction_utils.h |
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| mrchem/mrchem-1.1.3/src/qmoperators |
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| mrchem/mrchem-1.1.3/src/qmoperators/CMakeLists.txt |
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| mrchem/mrchem-1.1.3/src/qmoperators/QMDerivative.cpp |
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| mrchem/mrchem-1.1.3/src/qmoperators/QMIdentity.cpp |
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| mrchem/mrchem-1.1.3/src/qmoperators/QMIdentity.h |
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| mrchem/mrchem-1.1.3/src/qmoperators/qmoperator_utils.cpp |
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| mrchem/mrchem-1.1.3/src/qmoperators/qmoperator_utils.h |
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| mrchem/mrchem-1.1.3/src/qmoperators/QMPotential.cpp |
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| mrchem/mrchem-1.1.3/src/qmoperators/QMPotential.h |
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| mrchem/mrchem-1.1.3/src/qmoperators/QMSpin.cpp |
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| mrchem/mrchem-1.1.3/src/qmoperators/QMSpin.h |
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| mrchem/mrchem-1.1.3/src/qmoperators/one_electron |
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| mrchem/mrchem-1.1.3/src/qmoperators/one_electron/AngularMomentumOperator.h |
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| mrchem/mrchem-1.1.3/src/qmoperators/one_electron/CMakeLists.txt |
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| mrchem/mrchem-1.1.3/src/qmoperators/one_electron/DeltaOperator.h |
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| mrchem/mrchem-1.1.3/src/qmoperators/one_electron/DistanceOperator.h |
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| mrchem/mrchem-1.1.3/src/qmoperators/one_electron/IdentityOperator.h |
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| mrchem/mrchem-1.1.3/src/qmoperators/one_electron/KineticOperator.h |
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| mrchem/mrchem-1.1.3/src/qmoperators/one_electron/MagneticFieldOperator.h |
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| mrchem/mrchem-1.1.3/src/qmoperators/one_electron/MomentumOperator.h |
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| mrchem/mrchem-1.1.3/src/qmoperators/one_electron/NablaOperator.h |
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| mrchem/mrchem-1.1.3/src/qmoperators/one_electron/NuclearGradientOperator.h |
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| mrchem/mrchem-1.1.3/src/qmoperators/one_electron/NuclearOperator.cpp |
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| mrchem/mrchem-1.1.3/src/qmoperators/one_electron/NuclearOperator.h |
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| mrchem/mrchem-1.1.3/src/qmoperators/one_electron/PositionOperator.h |
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| mrchem/mrchem-1.1.3/src/qmoperators/one_electron/SpinOperator.h |
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| mrchem/mrchem-1.1.3/src/qmoperators/one_electron/ZoraKineticOperator.h |
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| mrchem/mrchem-1.1.3/src/qmoperators/one_electron/ZoraOperator.cpp |
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| mrchem/mrchem-1.1.3/src/qmoperators/one_electron/ZoraOperator.h |
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| mrchem/mrchem-1.1.3/src/qmoperators/two_electron |
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| mrchem/mrchem-1.1.3/src/qmoperators/two_electron/CMakeLists.txt |
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| mrchem/mrchem-1.1.3/src/qmoperators/two_electron/CoulombOperator.h |
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| mrchem/mrchem-1.1.3/src/qmoperators/two_electron/CoulombPotential.cpp |
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| mrchem/mrchem-1.1.3/src/qmoperators/two_electron/CoulombPotential.h |
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| mrchem/mrchem-1.1.3/src/qmoperators/two_electron/CoulombPotentialD2.h |
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| mrchem/mrchem-1.1.3/src/qmoperators/two_electron/ExchangeOperator.h |
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| mrchem/mrchem-1.1.3/src/qmoperators/two_electron/ExchangePotential.cpp |
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| mrchem/mrchem-1.1.3/src/qmoperators/two_electron/ExchangePotential.h |
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| mrchem/mrchem-1.1.3/src/qmoperators/two_electron/ExchangePotentialD1.cpp |
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| mrchem/mrchem-1.1.3/src/qmoperators/two_electron/ExchangePotentialD1.h |
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| mrchem/mrchem-1.1.3/src/qmoperators/two_electron/ExchangePotentialD2.cpp |
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| mrchem/mrchem-1.1.3/src/qmoperators/two_electron/ExchangePotentialD2.h |
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| mrchem/mrchem-1.1.3/src/qmoperators/two_electron/FockBuilder.cpp |
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| mrchem/mrchem-1.1.3/src/qmoperators/two_electron/FockBuilder.h |
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| mrchem/mrchem-1.1.3/src/qmoperators/two_electron/ReactionOperator.h |
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| mrchem/mrchem-1.1.3/src/qmoperators/two_electron/ReactionPotential.cpp |
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| mrchem/mrchem-1.1.3/src/qmoperators/two_electron/ReactionPotential.h |
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| mrchem/mrchem-1.1.3/src/qmoperators/two_electron/XCOperator.h |
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| mrchem/mrchem-1.1.3/src/qmoperators/two_electron/XCPotential.cpp |
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| mrchem/mrchem-1.1.3/src/qmoperators/two_electron/XCPotential.h |
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| mrchem/mrchem-1.1.3/src/qmoperators/two_electron/XCPotentialD1.cpp |
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| mrchem/mrchem-1.1.3/src/qmoperators/two_electron/XCPotentialD1.h |
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| mrchem/mrchem-1.1.3/src/qmoperators/two_electron/XCPotentialD2.cpp |
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| mrchem/mrchem-1.1.3/src/qmoperators/two_electron/XCPotentialD2.h |
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| mrchem/mrchem-1.1.3/src/scf_solver |
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| mrchem/mrchem-1.1.3/src/scf_solver/Accelerator.cpp |
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| mrchem/mrchem-1.1.3/src/scf_solver/GroundStateSolver.cpp |
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| mrchem/mrchem-1.1.3/src/scf_solver/HelmholtzVector.cpp |
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| mrchem/mrchem-1.1.3/src/scf_solver/HelmholtzVector.h |
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| mrchem/mrchem-1.1.3/src/scf_solver/KAIN.cpp |
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| mrchem/mrchem-1.1.3/src/scf_solver/LinearResponseSolver.cpp |
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| mrchem/mrchem-1.1.3/src/scf_solver/LinearResponseSolver.h |
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| mrchem/mrchem-1.1.3/src/scf_solver/SCFSolver.cpp |
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| mrchem/mrchem-1.1.3/src/scf_solver/SCFSolver.h |
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| mrchem/mrchem-1.1.3/src/tensor |
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| mrchem/mrchem-1.1.3/src/tensor/CMakeLists.txt |
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| mrchem/mrchem-1.1.3/src/tensor/RankOneOperator.cpp |
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| mrchem/mrchem-1.1.3/src/tensor/RankOneOperator.h |
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| mrchem/mrchem-1.1.3/src/tensor/RankTwoOperator.cpp |
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| mrchem/mrchem-1.1.3/src/tensor/RankTwoOperator.h |
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| mrchem/mrchem-1.1.3/src/tensor/RankZeroOperator.cpp |
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| mrchem/mrchem-1.1.3/src/tensor/RankZeroOperator.h |
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| mrchem/mrchem-1.1.3/src/tensor/tensor_fwd.h |
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| mrchem/mrchem-1.1.3/src/tensor/tensor_utils.cpp |
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| mrchem/mrchem-1.1.3/src/tensor/tensor_utils.h |
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| mrchem/mrchem-1.1.3/src/tensor/TensorOperator.h |
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| mrchem/mrchem-1.1.3/src/utils |
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| mrchem/mrchem-1.1.3/src/utils/Bank.cpp |
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| mrchem/mrchem-1.1.3/src/utils/Bank.h |
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| mrchem/mrchem-1.1.3/src/utils/CMakeLists.txt |
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| mrchem/mrchem-1.1.3/src/utils/math_utils.cpp |
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| mrchem/mrchem-1.1.3/src/utils/math_utils.h |
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| mrchem/mrchem-1.1.3/src/utils/MolPlotter.h |
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| mrchem/mrchem-1.1.3/src/utils/NonlinearMaximizer.cpp |
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