def __init__(self, scfwfn, mints): spinorb = SpinOrbital(scfwfn, mints) nocc = spinorb.nocc dim = spinorb.dim Ep = spinorb.build_Ep2() # Ep = 1/(fii+fjj-faa-fbb) g = spinorb.build_mo_antisymmetrized_G() # g = <pq||rs> indx = Index(dim, 'pqrs') indx.add_index_range( 0, nocc, 'ijkl') indx.add_index_range(nocc, dim, 'abcd') # save what we need to object self.indx, self.Ep, self.g = indx, Ep, g self.E = 0.0
def __init__(self, scfwfn, mints): spinorb = SpinOrbital(scfwfn, mints) nocc = spinorb.nocc dim = spinorb.dim Ep1 = spinorb.build_Ep1() # Ep1 = 1/(fii-faa) Ep2 = spinorb.build_Ep2() # Ep2 = 1/(fii+fjj-faa-fbb) f = spinorb.build_mo_F() # f = <p|h|q> + sum_i <pi||qi> g = spinorb.build_mo_antisymmetrized_G() # g = <pq||rs> indx = Index(dim, 'pqrstu') indx.add_index_range( 0, nocc, 'ijklmn') indx.add_index_range(nocc, dim, 'abcdef') # save what we need to object self.spinorb, self.indx, self.Ep1, self.Ep2, self.f, self.g = spinorb, indx, Ep1, Ep2, f, g self.E = 0.0
def __init__(self, scfwfn, mints): ccsd = SpinOrbCCSD(scfwfn, mints) spinorb = ccsd.spinorb Esd = ccsd.ccsd_energy() t1 = ccsd.t1 t2 = ccsd.t2 g = ccsd.g # g = <pq||rs> Ep3 = spinorb.build_Ep3() # Ep3 = 1/(fii+fjj+fkk-faa-fbb-fcc) dim = spinorb.dim nocc = spinorb.nocc indx = Index(dim, 'pqrstu') indx.add_index_range(0, nocc, 'ijklmn') indx.add_index_range(nocc, dim, 'abcdef') # save what we need to object self.indx, self.Esd, self.t1, self.t2, self.g, self.Ep3 = indx, Esd, t1, t2, g, Ep3
def __init__(self, scfwfn, mints): spinorb = SpinOrbital(scfwfn, mints) Ep2 = spinorb.build_Ep2() # Ep2 = 1/(fii+fjj-faa-fbb) K = spinorb.build_mo_K( ) # K = <p|Phi><Phi|q> single-det density matrix h = spinorb.build_mo_H() # h = <p|T+V|q> one-electron integrals g = spinorb.build_mo_antisymmetrized_G( ) # g = <pq||rs> two-electron integrals nocc, dim = spinorb.nocc, spinorb.dim indx = Index(dim, 'pqrst') indx.add_index_range(0, nocc, 'ijklm') indx.add_index_range(nocc, dim, 'abcde') # save what we need to object self.spinorb, self.indx, self.Ep2, self.K, self.h, self.g = spinorb, indx, Ep2, K, h, g self.E, self.Vnu = 0.0, psi4.get_active_molecule( ).nuclear_repulsion_energy()