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Searched refs:get_frozen_mask (Results 1 – 25 of 53) sorted by relevance

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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/ci/
H A Dcisd.py38 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()]
H A Dkcis_rhf.py32 padded_mo_coeff, get_frozen_mask)
383 get_frozen_mask = get_frozen_mask variable in KCIS
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/mp/
H A Dkump2.py115 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
H A Dkmp2.py334 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
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/gw/
H A Dgw_ac.py45 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
H A Dugw_ac.py46 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
H A Dgw_cd.py44 from pyscf.mp.mp2 import get_nocc, get_nmo, get_frozen_mask
323 get_frozen_mask = get_frozen_mask variable in GWCD
H A Dgw_exact.py34 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
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/ci/
H A Dgcisd.py310 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()]
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/agf2/
H A Ddfuagf2.py102 mask = uagf2.get_frozen_mask(agf2)
128 mask = uagf2.get_frozen_mask(agf2)
311 mask = uagf2.get_frozen_mask(agf2)
H A Duagf2.py33 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)
H A Dragf2.py33 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)
H A Ddfragf2.py93 mask = ragf2.get_frozen_mask(agf2)
362 mask = ragf2.get_frozen_mask(agf2)
H A Dragf2_slow.py68 mask = ragf2.get_frozen_mask(agf2)
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/mp/
H A Dmp2.py265 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)]
H A Dump2.py210 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()
H A Dgmp2.py142 moidx = mp.get_frozen_mask()
245 mo_idx = mp.get_frozen_mask()
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/cc/
H A Dgccsd_rdm.py166 moidx = numpy.where(mycc.get_frozen_mask())[0]
220 moidx = numpy.where(mycc.get_frozen_mask())[0]
H A Duccsd_slow.py102 get_frozen_mask = ump2.get_frozen_mask variable
124 get_frozen_mask = get_frozen_mask variable in UCCSD
488 moidx = cc.get_frozen_mask()
H A Duccsd.py376 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()
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/mp/test/
H A Dtest_mask.py7 from pyscf.pbc.mp.kmp2 import get_nocc, get_nmo, get_frozen_mask
H A Dtest_mask_uhf.py7 from pyscf.pbc.mp.kump2 import get_nocc, get_nmo, get_frozen_mask, padding_k_idx
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/cc/
H A Dkccsd.py29 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)
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/gw/
H A Dkrgw_ac.py43 from pyscf.pbc.mp.kmp2 import get_nocc, get_nmo, get_frozen_mask
607 get_frozen_mask = get_frozen_mask variable in KRGWAC
/dports/science/py-pyscf/pyscf-2.0.1/examples/qmmm/
H A D30-force_on_mm_particles.py96 OA, VA, OF, VF = _index_frozen_active(mp.get_frozen_mask(), mp.mo_occ)

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