def testLiUHFFT(self):
li_uhf = SCF(li, method="UHF", etemp=1e4)
li_uhf.iterate()
# No test, since I don't really know what the energy should be:
# finite temperature HF is kind of a hack. But this at least
# tests that the program runs
return
def testJacobiSolver(self):
from PyQuante.Solvers import jacobi
solv = SCF(h2,
method='HF',
SolverConstructor=SubspaceSolver,
solver=jacobi)
solv.iterate()
self.assertAlmostEqual(solv.energy, -1.131334, 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 testMCWSolver(self):
from PyQuante.DMP import McWeeny
solv = SCF(h2,
method='HF',
SolverConstructor=DmatSolver,
solver=McWeeny)
solv.iterate()
self.assertAlmostEqual(solv.energy, -1.131334, 4)
def testDavidsonSolver(self):
from PyQuante.Solvers import davidson
solv = SCF(h2,
method='HF',
SolverConstructor=SubspaceSolver,
solver=davidson,
pass_nroots=True)
solv.iterate()
self.assertAlmostEqual(solv.energy, -1.131334, 4)
def test():
from PyQuante.PyQuante2 import SCF, DmatSolver
print "Target energy: ", -1.130501
h2 = Molecule('H2',
atomlist=[(1, (0.35, 0, 0)), (1, (-0.35, 0, 0))],
units='Angs')
h2_hf = SCF(h2, method='HF', SolverConstructor=DmatSolver)
h2_hf.iterate()
print "Energy: ", h2_hf.energy
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 testLiH_OEP_AN(self):
do_oep_an = True
lih_hf = SCF(lih, method="HF")
lih_hf.iterate()
ints = lih_hf.S, lih_hf.h, lih_hf.ERI
E_exx, orbe_exx, orbs_exx = oep_hf_an(lih,
lih_hf.solver.orbs,
bfs=lih_hf.basis_set.get(),
integrals=ints)
self.assertAlmostEqual(E_exx, -7.981282, 4)
def testOrthog(self):
from PyQuante.LA2 import CanOrth, SymOrth, CholOrth, simx
from PyQuante.NumWrap import eigh
solver = SCF(h2, method="HF")
h, S = solver.h, solver.S
X1 = CanOrth(S)
X2 = SymOrth(S)
X3 = CholOrth(S)
h1 = simx(h, X1)
ha = simx(h, X2)
h3 = simx(h, X3)
e1, v1 = eigh(h1)
e2, v2 = eigh(ha)
e3, v3 = eigh(h3)
self.assertAlmostEqual(e1[0], e2[0], 6)
self.assertAlmostEqual(e1[0], e3[0], 6)
def test631Gdp(self):
solv = SCF(h2, method="HF", basis='6-31G(d,p)')
solv.iterate()
self.assertAlmostEqual(solv.energy, -1.131344, 4)
def run(self):
scf = SCF(*self.a, **self.opts)
scf.iterate()
def testOHMINDO(self):
oh_mindo = SCF(oh, method="UMINDO3")
oh_mindo.iterate()
self.assertAlmostEqual(oh_mindo.energy, 16.49043, 2)
def testH2OMINDO(self):
h2o_mindo3 = SCF(h2o, method="MINDO3")
h2o_mindo3.iterate()
self.assertAlmostEqual(h2o_mindo3.energy, -53.5176, 2)
def test6311G3d3p(self):
solv = SCF(h2, method="HF", basis='6-311G++(3d,3p)')
solv.iterate()
self.assertAlmostEqual(solv.energy, -1.133023, 4)
def testHeHF(self):
he_hf = SCF(self.he, method='HF')
he_hf.iterate()
self.assertAlmostEqual(he_hf.energy, -2.855260, 3)
def testH2OHF(self):
h2o_hf = SCF(self.h2o, method='HF')
h2o_hf.iterate()
self.assertAlmostEqual(h2o_hf.energy, -76.011755864850628, 4)
def testLiROHF(self):
li_uhf = SCF(li, method='ROHF')
li_uhf.iterate()
self.assertAlmostEqual(li_uhf.energy, -7.431369, 4)
def testH2LDA(self):
h2_lda = SCF(h2, method='DFT', functional="SVWN")
h2_lda.iterate()
self.assertAlmostEqual(h2_lda.energy, -1.135061, 4)
def test631Gppss(self):
solv = SCF(h2, method="HF", basis='6-31g++**')
solv.iterate()
self.assertAlmostEqual(solv.energy, -1.131403, 4)
def test321G(self):
solv = SCF(h2, method="HF", basis='3-21g')
solv.iterate()
self.assertAlmostEqual(solv.energy, -1.122956, 4)
def testSTO6G(self):
solv = SCF(h2, method="HF", basis='sto-3g')
solv.iterate()
self.assertAlmostEqual(solv.energy, -1.117099, 4)
def testH2BLYP(self):
h2_blyp = SCF(h2, method="DFT", functional='BLYP')
h2_blyp.iterate()
self.assertAlmostEqual(h2_blyp.energy, -1.167767, 4)
def testVDZ(self):
solv = SCF(h2, method="HF", basis='cc-pvdz')
solv.iterate()
self.assertAlmostEqual(solv.energy, -1.128571, 4)
def testLiLDA(self):
li_lda = SCF(li, method='DFT', functional="SVWN")
li_lda.iterate()
self.assertAlmostEqual(li_lda.energy, -7.332050, 4)
def testVTZ(self):
solv = SCF(h2, method="HF", basis='cc-pvtz')
solv.iterate()
self.assertAlmostEqual(solv.energy, -1.133009, 4)
def testDZVP(self):
solv = SCF(h2, method="HF", basis='dzvp')
solv.iterate()
self.assertAlmostEqual(solv.energy, -1.127306, 4)
def test6311G(self):
solv = SCF(h2, method="HF", basis='6-311G**')
solv.iterate()
self.assertAlmostEqual(solv.energy, -1.132485, 4)
def testTCPSolver(self):
solv = SCF(h2, method='HF', SolverConstructor=DmatSolver)
solv.iterate()
self.assertAlmostEqual(solv.energy, -1.131334, 4)
def testH2HF(self):
h2_hf = SCF(self.h2, method='HF')
h2_hf.iterate()
self.assertAlmostEqual(h2_hf.energy, -1.130501, 4)
