/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/ci/ |
H A D | cisd.py | 38 eris.mo_energy = self._scf.mo_energy[self.get_frozen_mask()] 60 idxa, idxb = self.get_frozen_mask() 105 eris.mo_energy = self._scf.mo_energy[self.get_frozen_mask()]
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H A D | kcis_rhf.py | 32 padded_mo_coeff, get_frozen_mask) 383 get_frozen_mask = get_frozen_mask variable in KCIS
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/mp/ |
H A D | kump2.py | 115 frozen_mask = get_frozen_mask(mp) 139 frozen_mask = get_frozen_mask(mp) 334 def get_frozen_mask(mp): function 400 get_frozen_mask = get_frozen_mask variable in KUMP2
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H A D | kmp2.py | 334 frozen_mask = get_frozen_mask(mp) 356 frozen_mask = get_frozen_mask(mp) 508 def get_frozen_mask(mp): function 718 get_frozen_mask = get_frozen_mask variable in KMP2
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/gw/ |
H A D | gw_ac.py | 45 from pyscf.mp.mp2 import get_nocc, get_nmo, get_frozen_mask 326 return mo_energy[get_frozen_mask(gw)] 329 return mo[:,get_frozen_mask(gw)] 396 get_frozen_mask = get_frozen_mask variable in GWAC
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H A D | ugw_ac.py | 46 from pyscf.mp.ump2 import get_nocc, get_nmo, get_frozen_mask 373 moidx = get_frozen_mask(gw) 378 moidx = get_frozen_mask(gw) 451 get_frozen_mask = get_frozen_mask variable in UGWAC
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H A D | gw_cd.py | 44 from pyscf.mp.mp2 import get_nocc, get_nmo, get_frozen_mask 323 get_frozen_mask = get_frozen_mask variable in GWCD
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H A D | gw_exact.py | 34 from pyscf.mp.mp2 import get_nocc, get_nmo, get_frozen_mask, _mo_without_core 210 get_frozen_mask = get_frozen_mask variable in GWExact
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/ci/ |
H A D | gcisd.py | 310 moidx = numpy.where(myci.get_frozen_mask())[0] 405 orbspin = orbspin[self.get_frozen_mask()] 415 orbspin = orbspin[self.get_frozen_mask()] 422 orbspin = orbspin[self.get_frozen_mask()] 429 orbspin = orbspin[self.get_frozen_mask()]
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/agf2/ |
H A D | dfuagf2.py | 102 mask = uagf2.get_frozen_mask(agf2) 128 mask = uagf2.get_frozen_mask(agf2) 311 mask = uagf2.get_frozen_mask(agf2)
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H A D | uagf2.py | 33 from pyscf.mp.ump2 import get_frozen_mask as _get_frozen_mask 99 mask = get_frozen_mask(agf2) 123 mask = get_frozen_mask(agf2) 490 mask = get_frozen_mask(self) 735 def get_frozen_mask(agf2): function 871 mask = get_frozen_mask(agf2) 926 mask = get_frozen_mask(agf2)
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H A D | ragf2.py | 33 from pyscf.mp.mp2 import get_frozen_mask as _get_frozen_mask 174 mask = get_frozen_mask(agf2) 627 mask = get_frozen_mask(self) 966 def get_frozen_mask(agf2): function 1068 mask = get_frozen_mask(agf2) 1095 mask = get_frozen_mask(agf2)
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H A D | dfragf2.py | 93 mask = ragf2.get_frozen_mask(agf2) 362 mask = ragf2.get_frozen_mask(agf2)
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H A D | ragf2_slow.py | 68 mask = ragf2.get_frozen_mask(agf2)
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/mp/ |
H A D | mp2.py | 265 moidx = get_frozen_mask(mp) 351 def get_frozen_mask(mp): function 517 get_frozen_mask = get_frozen_mask variable in MP2 606 return mo_energy[get_frozen_mask(mp)] 609 return mo[:,get_frozen_mask(mp)]
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H A D | ump2.py | 210 def get_frozen_mask(mp): function 346 moidxa, moidxb = mp.get_frozen_mask() 427 get_frozen_mask = get_frozen_mask variable in UMP2 468 mo_idx = mp.get_frozen_mask()
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H A D | gmp2.py | 142 moidx = mp.get_frozen_mask() 245 mo_idx = mp.get_frozen_mask()
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/cc/ |
H A D | gccsd_rdm.py | 166 moidx = numpy.where(mycc.get_frozen_mask())[0] 220 moidx = numpy.where(mycc.get_frozen_mask())[0]
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H A D | uccsd_slow.py | 102 get_frozen_mask = ump2.get_frozen_mask variable 124 get_frozen_mask = get_frozen_mask variable in UCCSD 488 moidx = cc.get_frozen_mask()
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H A D | uccsd.py | 376 get_frozen_mask = ump2.get_frozen_mask variable 434 moidxa, moidxb = mycc.get_frozen_mask() 471 moidxa, moidxb = mycc.get_frozen_mask() 552 get_frozen_mask = get_frozen_mask variable in UCCSD 802 mo_idx = mycc.get_frozen_mask()
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/mp/test/ |
H A D | test_mask.py | 7 from pyscf.pbc.mp.kmp2 import get_nocc, get_nmo, get_frozen_mask
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H A D | test_mask_uhf.py | 7 from pyscf.pbc.mp.kump2 import get_nocc, get_nmo, get_frozen_mask, padding_k_idx
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/cc/ |
H A D | kccsd.py | 29 from pyscf.pbc.mp.kmp2 import (get_frozen_mask, get_nmo, get_nocc, 347 get_frozen_mask = get_frozen_mask variable in GCCSD 440 for k, idx in enumerate(self.get_frozen_mask())] 452 for k, idx in enumerate(self.get_frozen_mask())] 492 moidx = get_frozen_mask(cc)
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/gw/ |
H A D | krgw_ac.py | 43 from pyscf.pbc.mp.kmp2 import get_nocc, get_nmo, get_frozen_mask 607 get_frozen_mask = get_frozen_mask variable in KRGWAC
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/dports/science/py-pyscf/pyscf-2.0.1/examples/qmmm/ |
H A D | 30-force_on_mm_particles.py | 96 OA, VA, OF, VF = _index_frozen_active(mp.get_frozen_mask(), mp.mo_occ)
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