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/dports/science/nwchem-data/nwchem-7.0.2-release/src/cca/Chemistry/server/cxx/
H A DNWChem_Chemistry_QC_Model_Impl.hh67 Chemistry::Chemistry_Molecule molecule_; member in NWChem::Chemistry_QC_Model_impl
H A DNWChem_Chemistry_QC_ModelFactory_Impl.hh97 Chemistry::Molecule molecule_; member in NWChem::Chemistry_QC_ModelFactory_impl
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/cca/Chemistry/server/cxx/
H A DNWChem_Chemistry_QC_Model_Impl.hh67 Chemistry::Chemistry_Molecule molecule_; member in NWChem::Chemistry_QC_Model_impl
H A DNWChem_Chemistry_QC_ModelFactory_Impl.hh97 Chemistry::Molecule molecule_; member in NWChem::Chemistry_QC_ModelFactory_impl
/dports/science/mpqc/mpqc-2.3.1/src/lib/chemistry/cca/
H A DMPQC_Chemistry_QC_Model_Impl.hh76 Chemistry::Chemistry_Molecule molecule_; member in MPQC::Chemistry_QC_Model_impl
H A DMPQC_IntegralEvaluatorFactory_Impl.hh118 Chemistry::Molecule molecule_; member in MPQC::IntegralEvaluatorFactory_impl
H A DMPQC_Chemistry_MoleculeViewer_Impl.hh84 Chemistry::Molecule molecule_; member in MPQC::Chemistry_MoleculeViewer_impl
H A DMPQC_SimpleDriver_Impl.hh78 Chemistry::Molecule molecule_; member in MPQC::SimpleDriver_impl
H A DMPQC_GaussianBasis_Molecular_Impl.hh87 Chemistry_Molecule molecule_; member in MPQC::GaussianBasis_Molecular_impl
H A DMPQC_Chemistry_QC_ModelFactory_Impl.hh139 Chemistry::Molecule molecule_; member in MPQC::Chemistry_QC_ModelFactory_impl
H A DMPQC_IntegralEvaluator2_Impl.hh80 Chemistry::Molecule molecule_; member in MPQC::IntegralEvaluator2_impl
H A DMPQC_ChemistryOpt_CoordinateModel_Impl.hh130 Chemistry::Chemistry_Molecule molecule_; member in MPQC::ChemistryOpt_CoordinateModel_impl
H A DMPQC_IntegralEvaluator4_Impl.hh80 Chemistry::Molecule molecule_; member in MPQC::IntegralEvaluator4_impl
/dports/science/mpqc/mpqc-2.3.1/src/lib/chemistry/qc/intcca/
H A Dintcca.h51 Chemistry::Chemistry_Molecule molecule_; variable
/dports/science/py-avogadrolibs/avogadrolibs-1.94.0/avogadro/core/
H A Dbasisset.h86 void setMolecule(Molecule* molecule_) { m_molecule = molecule_; } in setMolecule()
/dports/science/avogadrolibs/avogadrolibs-1.94.0/avogadro/core/
H A Dbasisset.h86 void setMolecule(Molecule* molecule_) { m_molecule = molecule_; } in setMolecule()
/dports/science/mpqc/mpqc-2.3.1/src/lib/chemistry/qc/basis/
H A Dgaussbas.h156 Ref<Molecule> molecule_; variable
/dports/science/pcmsolver/pcmsolver-1.3.0/src/cavity/
H A DICavity.hpp57 Molecule molecule_; member in pcm::ICavity
/dports/science/votca/votca-2021.2-18560-gfbe18d971/csg/src/libcsg/
H A Dtopology.cc124 for (const auto &molecule_ : top->molecules_) { in CopyTopologyData() local
/dports/science/votca/votca-2021.2-18560-gfbe18d971/csg/csg-da5c1dc/src/libcsg/
H A Dtopology.cc124 for (const auto &molecule_ : top->molecules_) { in CopyTopologyData() local
/dports/science/ergo/ergo-3.8/source/scf/
H A DSCF_general.cc81 SCF_general::SCF_general(const Molecule& molecule_, in SCF_general()
H A DSCF_unrestricted.cc54 SCF_unrestricted::SCF_unrestricted(const Molecule& molecule_, in SCF_unrestricted()
/dports/science/pcmsolver/pcmsolver-1.3.0/src/interface/
H A DInput.hpp198 Molecule molecule_; member in pcm::Input
/dports/science/mpqc/mpqc-2.3.1/src/lib/chemistry/molecule/
H A Dsymmcoor.cc54 Ref<Molecule> molecule_; member in sc::SymmCoorTransform
/dports/science/votca/votca-2021.2-18560-gfbe18d971/csg/csg-da5c1dc/src/libcsg/modules/io/
H A Dxmltopologyreader.cc401 for (auto &molecule_ : molecules_) { in ~XMLTopologyReader() local

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