def testMP2(self):
solv = SCF(h2,method="HF")
solv.iterate()
nclosed,nopen = h2.get_closedopen()
nbf = len(solv.basis_set.get())
emp2 = MP2(solv.ERI,solv.solver.orbs,solv.solver.orbe,nclosed,nbf-nclosed)
self.assertAlmostEqual(solv.energy+emp2,-1.157660,4)
def testMP2(self):
solv = SCF(h2, method="HF")
solv.iterate()
nclosed, nopen = h2.get_closedopen()
nbf = len(solv.basis_set.get())
emp2 = MP2(solv.ERI, solv.solver.orbs, solv.solver.orbe, nclosed,
nbf - nclosed)
self.assertAlmostEqual(solv.energy + emp2, -1.157660, 4)
def testCIS(self):
solv = SCF(h2, method="HF")
solv.iterate()
nclosed, nopen = h2.get_closedopen()
nbf = len(solv.basis_set.get())
nocc = nclosed + nopen
nvirt = nbf - nocc
Ecis = CIS(solv.ERI, solv.solver.orbs, solv.solver.orbe, nocc, nvirt,
solv.energy)
self.assertAlmostEqual(Ecis[0], -0.573134, 3)
def testCIS(self):
solv = SCF(h2,method="HF")
solv.iterate()
nclosed,nopen = h2.get_closedopen()
nbf = len(solv.basis_set.get())
nocc = nclosed+nopen
nvirt = nbf-nocc
Ecis = CIS(solv.ERI,solv.solver.orbs,solv.solver.orbe,nocc,
nvirt,solv.energy)
self.assertAlmostEqual(Ecis[0],-0.573134,3)
from PyQuante.TestMolecules import h2
from PyQuante.LA2 import geigh,mkdens
from PyQuante.Ints import get2JmK,getbasis,getints
from PyQuante.Convergence import DIIS
from PyQuante.hartree_fock import get_energy
bfs = getbasis(h2,basis="3-21g")
nclosed,nopen = h2.get_closedopen()
nocc = nclosed
nel = h2.get_nel()
S,h,Ints = getints(bfs,h2)
orbe,orbs = geigh(h,S)
enuke = h2.get_enuke()
eold = 0
avg = DIIS(S)
for i in range(20):
D = mkdens(orbs,0,nocc)
G = get2JmK(Ints,D)
F = h+G
F = avg.getF(F,D)
orbe,orbs = geigh(F,S)
energy = get_energy(h,F,D,enuke)
print i,energy,energy-eold
if abs(energy-eold)<1e-5:
break
eold = energy
print "Converged"