| /dports/science/madness/madness-ebb3fd7/src/madness/external/elemental/include/elemental/core/random/ |
| H A D | decl.hpp | 21 T UnitCell();
24 T SampleUniform( T a=0, T b=UnitCell<T>() );
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| /dports/science/py-molmod/molmod-1.4.8/molmod/ |
| H A D | binning.py | 40 from molmod.unit_cells import UnitCell
131 grid_cell = UnitCell(np.array([
136 elif isinstance(grid, UnitCell):
148 integer_cell = UnitCell(integer_matrix, unit_cell.active)
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| H A D | unit_cells.py | 37 class UnitCell(ReadOnly): class
200 return UnitCell(self.matrix[:,order], self.active[order])
299 return UnitCell(matrix, active)
308 return UnitCell(matrix, active)
317 return UnitCell(matrix, active)
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| H A D | transformations.py | 38 from molmod.unit_cells import UnitCell
130 elif isinstance(x, UnitCell):
284 elif isinstance(x, UnitCell):
285 return UnitCell(np.dot(self.r, x.matrix), x.active)
416 elif isinstance(x, UnitCell):
417 return UnitCell(np.dot(self.r, x.matrix), x.active)
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| /dports/science/py-avogadrolibs/avogadrolibs-1.94.0/avogadro/qtplugins/yaehmop/ |
| H A D | specialkpoints.cpp | 33 using Avogadro::Core::UnitCell;
40 UnitCell* cell = mol.unitCell(); in getSpecialKPoints()
70 UnitCell* cell = mol.unitCell(); in processConditionKPoints()
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| /dports/science/avogadrolibs/avogadrolibs-1.94.0/avogadro/qtplugins/yaehmop/ |
| H A D | specialkpoints.cpp | 33 using Avogadro::Core::UnitCell;
40 UnitCell* cell = mol.unitCell(); in getSpecialKPoints()
70 UnitCell* cell = mol.unitCell(); in processConditionKPoints()
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| /dports/science/openmx/openmx3.8/work/unfolding_example/ |
| H A D | BCC_Fe_Perfect.dat | 63 <Band.KPath.UnitCell
67 Band.KPath.UnitCell>
68 # if <Band.KPath.UnitCell does not exist,
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| /dports/science/avogadrolibs/avogadrolibs-1.94.0/avogadro/core/ |
| H A D | crystaltools.h | 28 class UnitCell; variable
135 static bool fractionalCoordinates(const UnitCell& unitCell,
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| H A D | unitcell.cpp | 24 void UnitCell::setCellParameters(Real a_, Real b_, Real c_, Real al, Real be, in setCellParameters()
54 Real UnitCell::signedAngleRadians(const Vector3& v1, const Vector3& v2, in signedAngleRadians()
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| /dports/science/py-avogadrolibs/avogadrolibs-1.94.0/avogadro/core/ |
| H A D | crystaltools.h | 28 class UnitCell; variable
135 static bool fractionalCoordinates(const UnitCell& unitCell,
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| H A D | unitcell.cpp | 24 void UnitCell::setCellParameters(Real a_, Real b_, Real c_, Real al, Real be, in setCellParameters()
54 Real UnitCell::signedAngleRadians(const Vector3& v1, const Vector3& v2, in signedAngleRadians()
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| /dports/science/openmx/openmx3.8/work/ |
| H A D | Cdia.dat | 69 <Band.KPath.UnitCell
73 Band.KPath.UnitCell>
74 # if <Band.KPath.UnitCell does not exist,
|
| /dports/science/qbox/qbox-public-rel1_73_3/src/ |
| H A D | WavefunctionHandler.h | 33 UnitCell uc;
34 UnitCell ruc;
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| H A D | MLWFTransform.h | 25 class UnitCell; variable
37 const UnitCell& cell_;
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| /dports/science/openmx/openmx3.8/work/force_example/ |
| H A D | GaAs_NC_SO+U.dat | 86 <Band.KPath.UnitCell
90 Band.KPath.UnitCell>
91 # if <Band.KPath.UnitCell does not exist,
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| H A D | GaAs+05.dat | 73 <Band.KPath.UnitCell
77 Band.KPath.UnitCell>
78 # if <Band.KPath.UnitCell does not exist,
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| H A D | GaAs_GGA.dat | 72 <Band.KPath.UnitCell
76 Band.KPath.UnitCell>
77 # if <Band.KPath.UnitCell does not exist,
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| H A D | Hdia_GGA.dat | 114 <Band.KPath.UnitCell
118 Band.KPath.UnitCell>
119 # if <Band.KPath.UnitCell does not exist,
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| H A D | Hdia_LDA.dat | 114 <Band.KPath.UnitCell
118 Band.KPath.UnitCell>
119 # if <Band.KPath.UnitCell does not exist,
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| H A D | HHdia_LDA.dat | 115 <Band.KPath.UnitCell
119 Band.KPath.UnitCell>
120 # if <Band.KPath.UnitCell does not exist,
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| H A D | Cdia_GGA.dat | 118 <Band.KPath.UnitCell
122 Band.KPath.UnitCell>
123 # if <Band.KPath.UnitCell does not exist,
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| /dports/science/avogadrolibs/avogadrolibs-1.94.0/avogadro/io/ |
| H A D | gromacsformat.cpp | 44 using Core::UnitCell;
230 UnitCell* cell = new UnitCell; in read()
|
| /dports/science/py-avogadrolibs/avogadrolibs-1.94.0/avogadro/io/ |
| H A D | gromacsformat.cpp | 44 using Core::UnitCell;
230 UnitCell* cell = new UnitCell; in read()
|
| /dports/science/py-avogadrolibs/avogadrolibs-1.94.0/avogadro/qtplugins/crystal/ |
| H A D | crystal.cpp | 36 using Avogadro::Core::UnitCell;
144 if (changes & Molecule::UnitCell) { in moleculeChanged()
181 Molecule::Added | Molecule::Atoms | Molecule::UnitCell; in importCrystalClipboard()
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| /dports/science/avogadrolibs/avogadrolibs-1.94.0/avogadro/qtplugins/crystal/ |
| H A D | crystal.cpp | 36 using Avogadro::Core::UnitCell;
144 if (changes & Molecule::UnitCell) { in moleculeChanged()
181 Molecule::Added | Molecule::Atoms | Molecule::UnitCell; in importCrystalClipboard()
|