/dports/science/nwchem-data/nwchem-7.0.2-release/src/cca/Chemistry/server/cxx/ |
H A D | NWChem_Chemistry_QC_Model_Impl.hh | 67 Chemistry::Chemistry_Molecule molecule_; member in NWChem::Chemistry_QC_Model_impl
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H A D | NWChem_Chemistry_QC_ModelFactory_Impl.hh | 97 Chemistry::Molecule molecule_; member in NWChem::Chemistry_QC_ModelFactory_impl
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/cca/Chemistry/server/cxx/ |
H A D | NWChem_Chemistry_QC_Model_Impl.hh | 67 Chemistry::Chemistry_Molecule molecule_; member in NWChem::Chemistry_QC_Model_impl
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H A D | NWChem_Chemistry_QC_ModelFactory_Impl.hh | 97 Chemistry::Molecule molecule_; member in NWChem::Chemistry_QC_ModelFactory_impl
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/dports/science/mpqc/mpqc-2.3.1/src/lib/chemistry/cca/ |
H A D | MPQC_Chemistry_QC_Model_Impl.hh | 76 Chemistry::Chemistry_Molecule molecule_; member in MPQC::Chemistry_QC_Model_impl
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H A D | MPQC_IntegralEvaluatorFactory_Impl.hh | 118 Chemistry::Molecule molecule_; member in MPQC::IntegralEvaluatorFactory_impl
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H A D | MPQC_Chemistry_MoleculeViewer_Impl.hh | 84 Chemistry::Molecule molecule_; member in MPQC::Chemistry_MoleculeViewer_impl
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H A D | MPQC_SimpleDriver_Impl.hh | 78 Chemistry::Molecule molecule_; member in MPQC::SimpleDriver_impl
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H A D | MPQC_GaussianBasis_Molecular_Impl.hh | 87 Chemistry_Molecule molecule_; member in MPQC::GaussianBasis_Molecular_impl
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H A D | MPQC_Chemistry_QC_ModelFactory_Impl.hh | 139 Chemistry::Molecule molecule_; member in MPQC::Chemistry_QC_ModelFactory_impl
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H A D | MPQC_IntegralEvaluator2_Impl.hh | 80 Chemistry::Molecule molecule_; member in MPQC::IntegralEvaluator2_impl
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H A D | MPQC_ChemistryOpt_CoordinateModel_Impl.hh | 130 Chemistry::Chemistry_Molecule molecule_; member in MPQC::ChemistryOpt_CoordinateModel_impl
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H A D | MPQC_IntegralEvaluator4_Impl.hh | 80 Chemistry::Molecule molecule_; member in MPQC::IntegralEvaluator4_impl
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/dports/science/mpqc/mpqc-2.3.1/src/lib/chemistry/qc/intcca/ |
H A D | intcca.h | 51 Chemistry::Chemistry_Molecule molecule_; variable
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/dports/science/py-avogadrolibs/avogadrolibs-1.94.0/avogadro/core/ |
H A D | basisset.h | 86 void setMolecule(Molecule* molecule_) { m_molecule = molecule_; } in setMolecule()
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/dports/science/avogadrolibs/avogadrolibs-1.94.0/avogadro/core/ |
H A D | basisset.h | 86 void setMolecule(Molecule* molecule_) { m_molecule = molecule_; } in setMolecule()
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/dports/science/mpqc/mpqc-2.3.1/src/lib/chemistry/qc/basis/ |
H A D | gaussbas.h | 156 Ref<Molecule> molecule_; variable
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/dports/science/pcmsolver/pcmsolver-1.3.0/src/cavity/ |
H A D | ICavity.hpp | 57 Molecule molecule_; member in pcm::ICavity
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/dports/science/votca/votca-2021.2-18560-gfbe18d971/csg/src/libcsg/ |
H A D | topology.cc | 124 for (const auto &molecule_ : top->molecules_) { in CopyTopologyData() local
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/dports/science/votca/votca-2021.2-18560-gfbe18d971/csg/csg-da5c1dc/src/libcsg/ |
H A D | topology.cc | 124 for (const auto &molecule_ : top->molecules_) { in CopyTopologyData() local
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/dports/science/ergo/ergo-3.8/source/scf/ |
H A D | SCF_general.cc | 81 SCF_general::SCF_general(const Molecule& molecule_, in SCF_general()
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H A D | SCF_unrestricted.cc | 54 SCF_unrestricted::SCF_unrestricted(const Molecule& molecule_, in SCF_unrestricted()
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/dports/science/pcmsolver/pcmsolver-1.3.0/src/interface/ |
H A D | Input.hpp | 198 Molecule molecule_; member in pcm::Input
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/dports/science/mpqc/mpqc-2.3.1/src/lib/chemistry/molecule/ |
H A D | symmcoor.cc | 54 Ref<Molecule> molecule_; member in sc::SymmCoorTransform
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/dports/science/votca/votca-2021.2-18560-gfbe18d971/csg/csg-da5c1dc/src/libcsg/modules/io/ |
H A D | xmltopologyreader.cc | 401 for (auto &molecule_ : molecules_) { in ~XMLTopologyReader() local
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