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()