Searched refs:KROKS (Results 1 – 9 of 9) sorted by relevance
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/tdscf/ |
H A D | krks.py | 46 dft.kroks.KROKS.TDA = None 47 dft.kroks.KROKS.TDHF = None 48 dft.kroks.KROKS.TDDFT = None
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/dft/ |
H A D | __init__.py | 30 KROKS = kroks.KROKS variable
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H A D | kroks.py | 44 class KROKS(rks.KohnShamDFT, krohf.KROHF): class 79 mf = KROKS(cell, cell.make_kpts([2,1,1]))
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/scf/ |
H A D | __init__.py | 90 def KROKS(cell, *args, **kwargs): function 92 return dft.KROKS(cell, *args, **kwargs)
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H A D | addons.py | 280 dft.kroks.KROKS: dft.kuks.KUKS, 343 dft.kroks.KROKS : dft.krks.KRKS, 348 known_cls = {dft.kuks.KUKS : dft.krks.KROKS, 458 dft.roks.ROKS : dft.kroks.KROKS,
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/dports/science/py-pyscf/pyscf-2.0.1/doc_legacy/whatsnew/ |
H A D | 1.6.rst | 21 * PBC KROHF/KROKS and KGKS for k-point sampling
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/scf/test/ |
H A D | test_hf.py | 452 self.assertTrue(isinstance(pscf.KROKS(cell ), dft.kroks.KROKS))
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/dft/test/ |
H A D | test_multigrid.py | 141 mf = dft.KROKS(cell_he)
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/dports/science/py-pyscf/pyscf-2.0.1/ |
H A D | CHANGELOG | 407 - PBC KROHF/KROKS and KGKS for k-point sampling
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