| /dports/science/madness/madness-ebb3fd7/src/apps/hf/ |
| H A D | dft.cc | 277 double DFT<T,NDIM>::calculate_tot_ke_sp(const std::vector<funcT>& phis, bool spinpol, in calculate_tot_ke_sp()
296 const Function<double,NDIM>& vnucrhon, bool spinpol, const double thresh, bool periodic, in calculate_tot_pe_sp()
327 bool spinpol, const double thresh, bool periodic) in calculate_tot_coulomb_energy()
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| H A D | electronicstructureparams.h | 56 bool spinpol; member
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| /dports/science/py-gpaw/gpaw-21.6.0/gpaw/ |
| H A D | elf.py | 11 def _elf(nt_sg, nt_grad2_sg, taut_sg, ncut, spinpol): argument
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| /dports/science/madness/madness-ebb3fd7/src/apps/moldft/ |
| H A D | subspace.h | 42 : _spinpol(spinpol), _maxsub(maxsub) in _spinpol() argument
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| /dports/science/py-ase/ase-3.22.0/ase/transport/ |
| H A D | calculators.py | 311 def get_current(self, bias, T=0., E=None, T_e=None, spinpol=False): argument
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| /dports/science/qmcpack/qmcpack-3.11.0/src/QMCTools/ |
| H A D | WriteEshdf.cpp | 492 void EshdfFile::handleDensity(const XmlNode& qeXml, const string& dir_name, int spinpol) in handleDensity()
614 int spinpol, in getNumElectrons()
686 void EshdfFile::readKptGvecs(int kpt_num, const string& dir_name, int spinpol, momap_t& morefmap) in readKptGvecs()
720 int spinpol, in handleKpt()
989 int spinpol = 0; in writeQEElectrons() local
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| /dports/science/py-gpaw/gpaw-21.6.0/c/xc/ |
| H A D | pbe.c | 66 bool gga, bool spinpol, in pbe_correlation()
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| H A D | pw91.c | 48 bool gga, bool spinpol, in pw91_correlation()
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| /dports/science/py-gpaw/gpaw-21.6.0/gpaw/atom/ |
| H A D | aeatom.py | 369 def __init__(self, symbol, xc='LDA', spinpol=False, dirac=False, argument
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| /dports/science/elk/elk-7.2.42/src/ |
| H A D | modmain.f90 | 206 logical spinpol variable
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| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | atom_utils.F | 2307 LOGICAL :: nlcc, spinpol local
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | atom_utils.F | 2307 LOGICAL :: nlcc, spinpol local
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