def test_tda_b88(self):
mf = dft.RKS(mol)
mf.xc = 'b88'
mf.grids.prune = False
mf.scf()
td = tddft.TDA(mf).run(nstates=3)
tdg = rks_grad.Gradients(td)
g1 = tdg.kernel(state=2)
self.assertAlmostEqual(g1[0,2], -9.32506535e-02, 8)
def test_tda_lda(self):
mf = dft.RKS(mol)
mf.xc = 'LDA'
mf.grids.prune = False
mf.scf()
td = tddft.TDA(mf).run(nstates=3)
tdg = rks_grad.Gradients(td)
g1 = tdg.kernel(state=2)
self.assertAlmostEqual(g1[0,2], -9.23916667e-02, 9)
# [[ 0 0 -1.31315477e-01]
# [ 0 0 1.31319442e-01]]
td_solver = td.as_scanner()
e1 = td_solver(mol.set_geom_('H 0 0 1.805; F 0 0 0', unit='B'))
e2 = td_solver(mol.set_geom_('H 0 0 1.803; F 0 0 0', unit='B'))
print(abs((e1[2] - e2[2]) / .002 - g1[0, 2]).max())
mol.set_geom_('H 0 0 1.804; F 0 0 0', unit='B')
mf = dft.RKS(mol)
mf.xc = 'b3lyp'
mf._numint.libxc = dft.xcfun
mf.grids.prune = False
mf.conv_tol = 1e-14
mf.scf()
td = tddft.TDA(mf)
td.nstates = 3
e, z = td.kernel()
tdg = Gradients(td)
g1 = tdg.kernel(state=3)
print(g1)
# [[ 0 0 -1.21504524e-01]
# [ 0 0 1.21505341e-01]]
td_solver = td.as_scanner()
e1 = td_solver(mol.set_geom_('H 0 0 1.805; F 0 0 0', unit='B'))
e2 = td_solver(mol.set_geom_('H 0 0 1.803; F 0 0 0', unit='B'))
print(abs((e1[2] - e2[2]) / .002 - g1[0, 2]).max())
mol.set_geom_('H 0 0 1.804; F 0 0 0', unit='B')
mf = dft.RKS(mol)
mf.xc = 'lda,'
import numpy
from pyscf import gto, scf, ci, mcscf, tddft, qmmm
mol = gto.M(atom='''
C 1.1879 -0.3829 0.0000
C 0.0000 0.5526 0.0000
O -1.1867 -0.2472 0.0000
H -1.9237 0.3850 0.0000
H 2.0985 0.2306 0.0000
H 1.1184 -1.0093 0.8869
H 1.1184 -1.0093 -0.8869
H -0.0227 1.1812 0.8852
H -0.0227 1.1812 -0.8852
''',
basis='3-21g')
numpy.random.seed(1)
coords = numpy.random.random((5, 3)) * 10
charges = (numpy.arange(5) + 1.) * -.1
mf = qmmm.mm_charge(scf.RHF(mol), coords, charges).run()
mf.nuc_grad_method().run()
ci.CISD(mf).run().nuc_grad_method().run()
mc = mcscf.CASCI(mf, 6, 6).run()
mc.nuc_grad_method().run()
tddft.TDA(mf).run().nuc_grad_method().run(state=2)
import numpy
from pyscf import gto, scf, tddft, qmmm
mol = gto.M(atom='''
C 1.1879 -0.3829 0.0000
C 0.0000 0.5526 0.0000
O -1.1867 -0.2472 0.0000
H -1.9237 0.3850 0.0000
H 2.0985 0.2306 0.0000
H 1.1184 -1.0093 0.8869
H 1.1184 -1.0093 -0.8869
H -0.0227 1.1812 0.8852
H -0.0227 1.1812 -0.8852
''',
basis='3-21g',
verbose=4)
numpy.random.seed(1)
coords = numpy.random.random((5, 3)) * 10
charges = (numpy.arange(5) + 1.) * -.1
#
# Background charges have to be patched to the underlying SCF calculaitons.
#
mf = scf.RHF(mol)
mf = qmmm.mm_charge(mf, coords, charges).run()
tddft.TDA(mf).run()
tddft.TDHF(mf).run()
