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Searched refs:KROKS (Results 1 – 9 of 9) sorted by relevance

/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/tdscf/
H A Dkrks.py46 dft.kroks.KROKS.TDA = None
47 dft.kroks.KROKS.TDHF = None
48 dft.kroks.KROKS.TDDFT = None
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/dft/
H A D__init__.py30 KROKS = kroks.KROKS variable
H A Dkroks.py44 class KROKS(rks.KohnShamDFT, krohf.KROHF): class
79 mf = KROKS(cell, cell.make_kpts([2,1,1]))
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/scf/
H A D__init__.py90 def KROKS(cell, *args, **kwargs): function
92 return dft.KROKS(cell, *args, **kwargs)
H A Daddons.py280 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,
/dports/science/py-pyscf/pyscf-2.0.1/doc_legacy/whatsnew/
H A D1.6.rst21 * PBC KROHF/KROKS and KGKS for k-point sampling
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/scf/test/
H A Dtest_hf.py452 self.assertTrue(isinstance(pscf.KROKS(cell ), dft.kroks.KROKS))
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/dft/test/
H A Dtest_multigrid.py141 mf = dft.KROKS(cell_he)
/dports/science/py-pyscf/pyscf-2.0.1/
H A DCHANGELOG407 - PBC KROHF/KROKS and KGKS for k-point sampling