本文整理汇总了Python中pyquante2.basisset函数的典型用法代码示例。如果您正苦于以下问题：Python basisset函数的具体用法？Python basisset怎么用？Python basisset使用的例子？那么恭喜您, 这里精选的函数代码示例或许可以为您提供帮助。
在下文中一共展示了basisset函数的15个代码示例，这些例子默认根据受欢迎程度排序。您可以为喜欢或者感觉有用的代码点赞，您的评价将有助于系统推荐出更棒的Python代码示例。
示例1: test_lih_averaging
def test_lih_averaging(self):
bfs = basisset(lih,'sto-3g')
hamiltonian = rhf(bfs)
iterator = AveragingIterator(hamiltonian)
iterator.converge()
self.assertTrue(iterator.converged)
self.assertAlmostEqual(iterator.energy, -7.860746149768, 6)示例2: test_oh
def test_oh(self):
bfs = basisset(oh,'sto-3g')
hamiltonian = rohf(bfs)
iterator = ROSCFIterator(hamiltonian)
iterator.converge()
self.assertTrue(iterator.converged)
self.assertAlmostEqual(iterator.energy, -74.359151530162, 5)示例3: plot_orbs
def plot_orbs():
bfs = basisset(h2,'sto3g')
orbs = np.array([[1.0,1.0],
[1.0,-1.0]],'d')
vtk_orbital(h2,orbs,bfs)
return示例4: test_h2o_averaging
def test_h2o_averaging(self):
bfs = basisset(h2o,'sto-3g')
hamiltonian = rhf(bfs)
iterator = AveragingIterator(hamiltonian)
iterator.converge()
self.assertTrue(iterator.converged)
self.assertAlmostEqual(iterator.energy, -74.959857776754, 5)示例5: plot_h2_lineplot
def plot_h2_lineplot():
bfs = basisset(h2,'6-31G')
solver = rhf(h2,bfs)
solver.converge()
points = [(0,0,z) for z in np.linspace(-5,5)]
lineplot_orbs(points,solver.orbs[:,:2],bfs,True)
return示例6: test_he_triplet_xlda
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)示例7: pyq2_dft
def pyq2_dft(atomtuples=[(2,0,0,0)],basis = '6-31G**',maxit=10,xcname='svwn'):
import pyquante2 as pyq2
print ("pyq2 DFT run")
geo = pyq2.molecule(atomtuples)
bfs = pyq2.basisset(geo,name=basis)
i1 = pyq2.onee_integrals(bfs,geo)
i2 = pyq2.twoe_integrals(bfs)
grid = pyq2.grid(geo)
h = i1.T + i1.V
orbe,orbs = pyq2.geigh(h,i1.S)
eold = 0
grid.setbfamps(bfs)
E0 = geo.nuclear_repulsion()
for i in range(maxit):
D = pyq2.dmat(orbs,geo.nocc())
E1 = 2*pyq2.trace2(h,D)
J = i2.get_j(D)
Ej = 2*pyq2.trace2(J,D)
Exc,Vxc = pyq2.get_xc(grid,0.5*D,xcname=xcname)
energy = E0+E1+Ej+Exc
F = h+2*J+Vxc
orbe,orbs = pyq2.geigh(F,i1.S)
print (i,energy,E1,Ej,Exc,E0)
if np.isclose(energy,eold):
break
eold = energy
return energy示例8: test_li
def test_li(self):
bfs = basisset(li,'sto-3g')
hamiltonian = uhf(bfs)
iterator = USCFIterator(hamiltonian)
iterator.converge()
self.assertTrue(iterator.converged)
self.assertAlmostEqual(iterator.energy, -7.315525981280, 6)示例9: test_h2_631
def test_h2_631(self):
bfs = basisset(h2,'6-31gss')
hamiltonian = rhf(bfs)
iterator = SCFIterator(hamiltonian)
iterator.converge()
self.assertTrue(iterator.converged)
self.assertAlmostEqual(iterator.energy, -1.131333590574, 7)示例10: test_h2
def test_h2(self):
bfs = basisset(h2,'sto-3g')
hamiltonian = rhf(bfs)
iterator = SCFIterator(hamiltonian)
iterator.converge()
self.assertTrue(iterator.converged)
self.assertAlmostEqual(iterator.energy, -1.117099435262, 7)示例11: test_CH4
def test_CH4(self):
"""CH4 symmetry Td"""
bfs = basisset(ch4,'sto-3g')
hamiltonian = rhf(bfs, twoe_factory=libint_twoe_integrals)
iterator = SCFIterator(hamiltonian)
iterator.converge()
self.assertTrue(iterator.converged)
self.assertAlmostEqual(iterator.energy, -39.726862723517, 6)示例12: plot_orb2
def plot_orb2():
from pyquante2 import basisset,h2
bfs = basisset(h2,'sto3g')
orbs = np.array([[1.0,1.0],
[1.0,-1.0]],'d')
vtk_orbs(h2,orbs,bfs)
return示例13: test_CH4
def test_CH4(self):
"""CH4 symmetry Td"""
bfs = basisset(CH4, "sto-3g")
solver = rhf(CH4, bfs, libint=True)
ens = solver.converge()
hp5("Ham.h5", solver.i1.V + solver.i1.T)
hp5("TwoS.h5", solver.i2._2e_ints)
self.assertPrecisionEqual(solver.energy, -39.72591203477140)示例14: test_h2
def test_h2(self):
bfs = basisset(h2,'6-31g**')
solver=rhf(h2,bfs)
solver.converge()
nvirt = len(bfs)-h2.nocc()
emp2 = mp2(solver.i2,solver.orbs,solver.orbe,h2.nocc(),len(bfs)-h2.nocc())
self.assertAlmostEqual(emp2,-0.02632654197486595)
return示例15: test_H2
def test_H2(self):
bfs = basisset(h2,'cc-pvdz')
hamiltonian = rhf(bfs, twoe_factory=libint_twoe_integrals)
iterator = SCFIterator(hamiltonian)
iterator.converge()
self.assertTrue(iterator.converged)
nvirt = len(bfs)-h2.nocc()
eccsd = ccsd(hamiltonian, iterator.orbs, iterator.orbe, h2.nocc(), nvirt)
self.assertAlmostEqual(eccsd, -0.034544318453406, 8)