def test_he_triplet_xlda(self):
from pyquante2.geo.samples import he
he.multiplicity = 3
bfs = basisset(he,'sto-3g')
solver = dft(he,bfs,'xs')
ens = solver.converge()
self.assertAlmostEqual(solver.energy,-1.7819689849)
def test_h2_svwn(self):
h2 = molecule([(1, 0, 0, -0.368), (1, 0, 0, 0.368)],
units='angs',
nrad=50,
do_sg1=False)
bfs = basisset(h2, 'sto3g')
solver = dft(h2, bfs, 'svwn')
ens = solver.converge()
self.assertAlmostEqual(solver.energy, -1.1212155284066108)
def test_he_triplet_lda(self):
he_trip = molecule([(2, 0, 0, 0)], multiplicity=3)
bfs = basisset(he_trip, '6-31G**')
solver = dft(he_trip, bfs, 'lda')
ens = solver.converge()
self.assertAlmostEqual(solver.energy, -1.1784857927828982)
def test_he_lda_631(self):
from pyquante2.geo.samples import he
bfs = basisset(he, '6-31G**')
solver = dft(he, bfs, 'lda')
ens = solver.converge()
self.assertAlmostEqual(solver.energy, -2.8266972953683389)
def test_he_xlda_631(self):
from pyquante2.geo.samples import he
bfs = basisset(he, '6-31G**')
solver = dft(he, bfs, 'xs', verbose=True)
ens = solver.converge()
self.assertAlmostEqual(solver.energy, -2.7146407379057935)
def test_he_xlda_sto(self):
from pyquante2.geo.samples import he
bfs = basisset(he, 'sto-3g')
solver = dft(he, bfs, 'xs')
ens = solver.converge()
self.assertAlmostEqual(solver.energy, -2.65731226258)
def test_h2_svwn(self):
h2 = molecule([(1,0,0,-0.368),(1,0,0,0.368)],units='angs',nrad=50,do_sg1=False)
bfs = basisset(h2,'sto3g')
solver = dft(h2,bfs,'svwn')
ens = solver.converge()
self.assertAlmostEqual(solver.energy, -1.1212155284066108)
def test_he_triplet_lda(self):
he_trip = molecule([(2,0,0,0)], multiplicity=3)
bfs = basisset(he_trip,'6-31G**')
solver = dft(he_trip,bfs,'lda')
ens = solver.converge()
self.assertAlmostEqual(solver.energy,-1.1784857927828982)
def test_he_lda_631(self):
from pyquante2.geo.samples import he
bfs = basisset(he,'6-31G**')
solver = dft(he,bfs,'lda')
ens = solver.converge()
self.assertAlmostEqual(solver.energy,-2.8266972953683389)
def test_he_xlda_631(self):
from pyquante2.geo.samples import he
bfs = basisset(he,'6-31G**')
solver = dft(he,bfs,'xs',verbose=True)
ens = solver.converge()
self.assertAlmostEqual(solver.energy,-2.7146407379057935)
def test_he_xlda_sto(self):
from pyquante2.geo.samples import he
bfs = basisset(he,'sto-3g')
solver = dft(he,bfs,'xs')
ens = solver.converge()
self.assertAlmostEqual(solver.energy,-2.65731226258)