| /dports/science/openmx/openmx3.8/work/ml_example/ |
| H A D | Febcc2.dat | 124 # if <Band.KPath.UnitCell does not exist,
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| H A D | Co4+U.dat | 171 # if <Band.KPath.UnitCell does not exist,
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| /dports/science/openmx/openmx3.8/work/ |
| H A D | CoO_NC.dat | 118 # if <Band.KPath.UnitCell does not exist,
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| H A D | NiO_NC.dat | 118 # if <Band.KPath.UnitCell does not exist,
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| H A D | MnO_NC.dat | 116 # if <Band.KPath.UnitCell does not exist,
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| H A D | Al-Si111_ESM.dat | 152 # if <Band.KPath.UnitCell does not exist,
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| /dports/science/openmx/openmx3.8/work/force_example/ |
| H A D | Crys-MnO_GGA.dat | 138 # if <Band.KPath.UnitCell does not exist,
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| H A D | MnO_LDA+U.dat | 144 # if <Band.KPath.UnitCell does not exist,
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| /dports/science/py-avogadrolibs/avogadrolibs-1.94.0/avogadro/io/ |
| H A D | cjsonformat.cpp | 190 Core::UnitCell* unitCellObject = nullptr; in read()
199 unitCellObject = new Core::UnitCell(aVector, bVector, cVector); in read()
209 unitCellObject = new Core::UnitCell(a, b, c, alpha, beta, gamma); in read()
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| /dports/science/openmx/openmx3.8/work/wf_example/ |
| H A D | GaAs.out | 124 <Band.KPath.UnitCell
128 Band.KPath.UnitCell>
129 # if <Band.KPath.UnitCell does not exist,
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| H A D | symGra.dat | 130 # if <Band.KPath.UnitCell does not exist,
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| H A D | pmCVO.dat | 117 # if <Band.KPath.UnitCell does not exist,
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| H A D | NC_CVO.dat | 117 # if <Band.KPath.UnitCell does not exist,
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| /dports/science/avogadrolibs/avogadrolibs-1.94.0/avogadro/io/ |
| H A D | cjsonformat.cpp | 190 Core::UnitCell* unitCellObject = nullptr; in read()
199 unitCellObject = new Core::UnitCell(aVector, bVector, cVector); in read()
209 unitCellObject = new Core::UnitCell(a, b, c, alpha, beta, gamma); in read()
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| /dports/science/openbabel/openbabel-3.1.1/src/formats/ |
| H A D | lpmdformat.cpp | 313 if(mol.HasData(OBGenericDataType::UnitCell)) in WriteMolecule()
316 uc = (OBUnitCell*)mol.GetData(OBGenericDataType::UnitCell); in WriteMolecule()
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| /dports/science/qbox/qbox-public-rel1_73_3/src/ |
| H A D | testSlaterDet.cpp | 53 UnitCell cell(a,b,c); in main()
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| H A D | ExternalPotential.cpp | 116 const UnitCell& cell = cd.vbasis()->cell(); in update()
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| H A D | EnergyFunctional.cpp | 239 const UnitCell& cell = wf.cell(); in update_vhxc()
414 const UnitCell& cell(wf.cell()); in energy()
1051 const UnitCell& cell = s_.wf.cell(); in atoms_moved()
1203 const UnitCell& cell = wf.cell(); in cell_moved()
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| H A D | SpectrumCmd.cpp | 70 const UnitCell& cell = wf.cell(); in action()
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| /dports/science/py-avogadrolibs/avogadrolibs-1.94.0/avogadro/core/ |
| H A D | molecule.cpp | 50 m_unitCell(other.m_unitCell ? new UnitCell(*other.m_unitCell) : nullptr), in Molecule()
137 m_unitCell = other.m_unitCell ? new UnitCell(*other.m_unitCell) : nullptr; in operator =()
681 void Molecule::setUnitCell(UnitCell* uc) in setUnitCell()
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| /dports/science/avogadrolibs/avogadrolibs-1.94.0/avogadro/core/ |
| H A D | molecule.cpp | 50 m_unitCell(other.m_unitCell ? new UnitCell(*other.m_unitCell) : nullptr), in Molecule()
137 m_unitCell = other.m_unitCell ? new UnitCell(*other.m_unitCell) : nullptr; in operator =()
681 void Molecule::setUnitCell(UnitCell* uc) in setUnitCell()
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| /dports/science/py-avogadrolibs/avogadrolibs-1.94.0/avogadro/qtplugins/plotxrd/ |
| H A D | plotxrd.cpp | 88 if (changes & Molecule::UnitCell) { in moleculeChanged()
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| /dports/science/avogadrolibs/avogadrolibs-1.94.0/avogadro/qtplugins/plotxrd/ |
| H A D | plotxrd.cpp | 88 if (changes & Molecule::UnitCell) { in moleculeChanged()
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| /dports/science/py-molmod/molmod-1.4.8/molmod/test/ |
| H A D | test_toyff.py | 192 unit_cell = UnitCell(
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| H A D | test_molecules.py | 123 uc = UnitCell.from_parameters3(
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