Source code for pyscf.pbc.ci.cisd

# Copyright 2014-2018 The PySCF Developers. All Rights Reserved.
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# Licensed under the Apache License, Version 2.0 (the "License");
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#     http://www.apache.org/licenses/LICENSE-2.0
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from pyscf import lib
from pyscf.ci import cisd
from pyscf.ci import ucisd
from pyscf.ci import gcisd
from pyscf.pbc import mp

[docs] class RCISD(cisd.RCISD): def __init__(self, mf, frozen=None, mo_coeff=None, mo_occ=None): if abs(mf.kpt).max() > 1e-9: raise NotImplementedError from pyscf.pbc.df.df_ao2mo import warn_pbc2d_eri warn_pbc2d_eri(mf) cisd.RCISD.__init__(self, mf, frozen, mo_coeff, mo_occ)
[docs] def ao2mo(self, mo_coeff=None): from pyscf.cc import rccsd from pyscf.pbc import tools from pyscf.pbc.cc.ccsd import _adjust_occ ao2mofn = mp.mp2._gen_ao2mofn(self._scf) with lib.temporary_env(self._scf, exxdiv=None): eris = rccsd._make_eris_incore(self, mo_coeff, ao2mofn=ao2mofn) if mo_coeff is self._scf.mo_coeff: eris.mo_energy = self._scf.mo_energy[self.get_frozen_mask()] else: madelung = tools.madelung(self._scf.cell, self._scf.kpt) eris.mo_energy = _adjust_occ(eris.mo_energy, eris.nocc, -madelung) return eris
[docs] class UCISD(ucisd.UCISD): def __init__(self, mf, frozen=None, mo_coeff=None, mo_occ=None): if abs(mf.kpt).max() > 1e-9: raise NotImplementedError from pyscf.pbc.df.df_ao2mo import warn_pbc2d_eri warn_pbc2d_eri(mf) ucisd.UCISD.__init__(self, mf, frozen, mo_coeff, mo_occ)
[docs] def ao2mo(self, mo_coeff=None): from pyscf.pbc import tools from pyscf.pbc.cc.ccsd import _adjust_occ ao2mofn = mp.mp2._gen_ao2mofn(self._scf) with lib.temporary_env(self._scf, exxdiv=None): eris = ucisd.uccsd._make_eris_incore(self, mo_coeff, ao2mofn=ao2mofn) if mo_coeff is self._scf.mo_coeff: idxa, idxb = self.get_frozen_mask() mo_e_a, mo_e_b = self._scf.mo_energy eris.mo_energy = (mo_e_a[idxa], mo_e_b[idxb]) else: nocca, noccb = eris.nocc madelung = tools.madelung(self._scf.cell, self._scf.kpt) eris.mo_energy = (_adjust_occ(eris.mo_energy[0], nocca, -madelung), _adjust_occ(eris.mo_energy[1], noccb, -madelung)) return eris
[docs] class GCISD(gcisd.GCISD): def __init__(self, mf, frozen=None, mo_coeff=None, mo_occ=None): from pyscf.pbc.df.df_ao2mo import warn_pbc2d_eri warn_pbc2d_eri(mf) gcisd.GCISD.__init__(self, mf, frozen, mo_coeff, mo_occ)
[docs] def ao2mo(self, mo_coeff=None): from pyscf.pbc import tools from pyscf.pbc.cc.ccsd import _adjust_occ with_df = self._scf.with_df kpt = self._scf.kpt def ao2mofn(mo_coeff): nao, nmo = mo_coeff.shape mo_a = mo_coeff[:nao//2] mo_b = mo_coeff[nao//2:] orbspin = getattr(mo_coeff, 'orbspin', None) if orbspin is None: eri = with_df.ao2mo(mo_a, kpt, compact=False) eri += with_df.ao2mo(mo_b, kpt, compact=False) eri1 = with_df.ao2mo((mo_a,mo_a,mo_b,mo_b), kpt, compact=False) eri += eri1 eri += eri1.T eri = eri.reshape([nmo]*4) else: mo = mo_a + mo_b eri = with_df.ao2mo(mo, kpt, compact=False).reshape([nmo]*4) sym_forbid = (orbspin[:,None] != orbspin) eri[sym_forbid,:,:] = 0 eri[:,:,sym_forbid] = 0 return eri with lib.temporary_env(self._scf, exxdiv=None): eris = gcisd.gccsd._make_eris_incore(self, mo_coeff, ao2mofn=ao2mofn) if mo_coeff is self._scf.mo_coeff: eris.mo_energy = self._scf.mo_energy[self.get_frozen_mask()] else: madelung = tools.madelung(self._scf.cell, self._scf.kpt) eris.mo_energy = _adjust_occ(eris.mo_energy, eris.nocc, -madelung) return eris
from pyscf.pbc import scf scf.hf.RHF.CISD = lib.class_as_method(RCISD) scf.uhf.UHF.CISD = lib.class_as_method(UCISD) scf.ghf.GHF.CISD = lib.class_as_method(GCISD) scf.rohf.ROHF.CISD = None