def HFGF(atoms,charge=0):
nclosed,nopen = atoms.get_closedopen()
if nopen: raise Exception("HFGF only works for closed shell cases")
bfs = getbasis(atoms)
nvirt = len(bfs)-nclosed
S,h,Ints = getints(bfs,atoms)
hf_energy,hf_orbe,hf_orbs = scf(atoms,S,h,Ints,charge)
print_orbe(hf_orbe,nclosed,nvirt)
sigma = Sigma2(hf_orbe,hf_orbs,Ints,len(bfs),nclosed)
for i in [4,5,6,7,8,9]:
print "Correcting orbital %d, HF Eorb = %f" % (i+1,hf_orbe[i])
del0,dele = sigma.eval(i)
print "-> Eorb = %f %f" % (hf_orbe[i]+del0,hf_orbe[i]+dele)
return
def test():
# Jaguar gets -0.0276516 h for this:
from Ints import getbasis, getints
from hartree_fock import scf
from IO import mtx2file
from Molecule import Molecule
atoms = Molecule('h2', [(1, (1., 0, 0)), (1, (-1., 0, 0))])
bfs = getbasis(atoms)
S, h, Ints = getints(bfs, atoms)
en, orbe, orbs = scf(atoms, S, h, Ints, 0, 0.0001, 10)
print "SCF completed, E = ", en
emp2 = MP2(Ints, orbs, orbe, 1, 9)
print "MP2 correction = ", emp2
print "Final energy = ", en + emp2
return
def HFGF(atoms, charge=0):
nclosed, nopen = atoms.get_closedopen()
if nopen: raise Exception("HFGF only works for closed shell cases")
bfs = getbasis(atoms)
nvirt = len(bfs) - nclosed
S, h, Ints = getints(bfs, atoms)
hf_energy, hf_orbe, hf_orbs = scf(atoms, S, h, Ints, charge)
print_orbe(hf_orbe, nclosed, nvirt)
sigma = Sigma2(hf_orbe, hf_orbs, Ints, len(bfs), nclosed)
for i in [4, 5, 6, 7, 8, 9]:
print "Correcting orbital %d, HF Eorb = %f" % (i + 1, hf_orbe[i])
del0, dele = sigma.eval(i)
print "-> Eorb = %f %f" % (hf_orbe[i] + del0, hf_orbe[i] + dele)
return
def test():
# Jaguar gets -0.0276516 h for this:
from Ints import getbasis,getints
from hartree_fock import scf
from IO import mtx2file
from Molecule import Molecule
atoms = Molecule('h2',[(1,(1.,0,0)),(1,(-1.,0,0))])
bfs = getbasis(atoms)
S,h,Ints = getints(bfs,atoms)
en,orbe,orbs = scf(atoms,S,h,Ints,0,0.0001,10)
print "SCF completed, E = ",en
emp2 = MP2(Ints,orbs,orbe,1,9)
print "MP2 correction = ",emp2
print "Final energy = ",en+emp2
return