def test_cc_step_diis(): # pragma: nocover
from pyscf import gto
from pyscf import scf
mol = gto.Mole()
mol.atom = [[8, (0., 0., 0.)], [1, (0., -0.757, 0.587)],
[1, (0., 0.757, 0.587)]]
mol.basis = {
'H': 'sto-3g',
'O': 'sto-3g',
}
mol.build()
rhf = scf.RHF(mol)
rhf.scf() # -76.0267656731
from tcc.cc_solvers import residual_diis_solver
from tcc.cc_solvers import update_diis_solver
from tcc.rccsd import RCCSD
cc = RCCSD(rhf)
converged1, energy1, _ = residual_diis_solver(cc,
conv_tol_energy=1e-10,
conv_tol_res=1e-10,
max_cycle=100,
lam=1)
cc._converged = False
converged2, energy2, _ = update_diis_solver(cc,
conv_tol_energy=1e-10,
conv_tol_res=1e-10,
beta=0,
max_cycle=100)
def compare_to_aq(): # pragma: nocover
from pyscf import gto
from pyscf import scf
mol = gto.Mole()
mol.atom = [[8, (0., 0., 0.)], [1, (0., -0.757, 0.587)],
[1, (0., 0.757, 0.587)]]
mol.basis = {
'H': '3-21g',
'O': '3-21g',
}
mol.build()
rhf = scf.RHF(mol)
rhf.scf() # -76.0267656731
# load reference arrays
import h5py
import numpy as np
f1 = h5py.File('data/test_references/aq_ccsd_amps.h5', 'r')
# use amplitudes from the last iteration
num_steps = int(len(f1.keys()) / 2)
t1 = f1['t1_' + str(num_steps)][()].T
t2 = f1['t2_' + str(num_steps)][()].T
f1.close()
f1 = h5py.File('data/test_references/aq_ccsd_mos.h5', 'r')
CA = np.hstack((f1['cI'][()].T, f1['cA'][()].T))
CB = np.hstack((f1['ci'][()].T, f1['ca'][()].T))
f1.close()
# permute AO indices to match pyscf order
perm = [0, 1, 2, 4, 5, 3, 7, 8, 6, 9, 10, 11, 12]
from tcc.utils import perm_matrix
m = perm_matrix(perm)
CA_perm = m.dot(CA)
from tcc.cc_solvers import residual_diis_solver
from tcc.cc_solvers import step_solver, classic_solver
from tcc.rccsd import RCCSD
cc = RCCSD(rhf, mo_coeff=CA_perm)
converged, energy, amps = classic_solver(cc,
conv_tol_energy=1e-14,
conv_tol_res=1e-10,
max_cycle=200)
print('dt1: {}'.format(np.max(t1 - amps.t1)))
print('dt2: {}'.format(np.max(t2 - amps.t2)))
from tcc.tensors import Tensors
test_amps = Tensors(t1=t1, t2=t2)
h = cc.create_ham()
r = cc.calc_residuals(h, test_amps)
print('max r1: {}'.format(np.max(r.t1)))
print('max r2: {}'.format(np.max(r.t2)))
def test_root_solver(self):
from pyscf import gto
from pyscf import scf
mol = gto.Mole()
mol.verbose = 5
mol.atom = [[8, (0., 0., 0.)], [1, (0., -0.757, 0.587)],
[1, (0., 0.757, 0.587)]]
mol.basis = {
'H': 'sto-3g',
'O': 'sto-3g',
}
mol.build(parse_arg=False)
rhf = scf.RHF(mol)
rhf.scf() # -74.963063129719586
from tcc.cc_solvers import root_solver
from tcc.rccsd import RCCSD
cc = RCCSD(rhf)
converged, energy, amps = root_solver(cc)
self.assertEqual(converged, True)
self.assertEqual(np.allclose(energy, -0.049467465836162607, 1e-5),
True)
def test_cc_unitary(): # pragma: nocover
from pyscf import gto
from pyscf import scf
mol = gto.Mole()
mol.atom = [[8, (0., 0., 0.)], [1, (0., -0.757, 0.587)],
[1, (0., 0.757, 0.587)]]
mol.basis = {
'H': 'sto-3g',
'O': 'sto-3g',
}
mol.build()
rhf = scf.RHF(mol)
rhf.scf() # -76.0267656731
from tcc.cc_solvers import residual_diis_solver
from tcc.cc_solvers import classic_solver
from tcc.rccsd import RCCSD_UNIT, RCCSD
cc1 = RCCSD_UNIT(rhf)
cc2 = RCCSD(rhf)
converged1, energy2, _ = residual_diis_solver(cc1,
ndiis=5,
conv_tol_energy=-1,
conv_tol_res=1e-10)
converged2, energy2, _ = residual_diis_solver(cc2,
ndiis=5,
conv_tol_energy=-1,
conv_tol_res=1e-10)
def test_cc(): # pragma: nocover
from pyscf import gto
from pyscf import scf
mol = gto.Mole()
mol.atom = [[8, (0., 0., 0.)], [1, (0., -0.757, 0.587)],
[1, (0., 0.757, 0.587)]]
mol.basis = {
'H': 'sto-3g',
'O': 'sto-3g',
}
mol.build()
uhf = scf.UHF(mol)
uhf.scf() # -76.0267656731
rhf = scf.RHF(mol)
rhf.scf() # -76.0267656731
from tcc.uccsd_dir import UCCSD
from tcc.rccsd import RCCSD
cc1 = UCCSD(uhf)
cc2 = RCCSD(rhf)
from tcc.cc_solvers import classic_solver
converged1, energy1, amps1 = classic_solver(cc1,
conv_tol_energy=1e-8,
max_cycle=100)
converged2, energy2, amps2 = classic_solver(cc2,
conv_tol_energy=1e-8,
max_cycle=100)
def test_mp2_energy(): # pragma: nocover
from pyscf import gto
from pyscf import scf
mol = gto.Mole()
mol.atom = [[8, (0., 0., 0.)], [1, (0., -0.757, 0.587)],
[1, (0., 0.757, 0.587)]]
mol.basis = {
'H': 'cc-pvdz',
'O': 'cc-pvdz',
}
mol.build()
rhf = scf.RHF(mol)
rhf.scf() # -76.0267656731
CCobj = RCCSD(rhf)
h = CCobj.create_ham()
a = CCobj.init_amplitudes(h)
energy = CCobj.calculate_energy(h, a)
print('E_mp2 - E_cc,init = {:18.12g}'.format(energy - -0.204019967288338))
def test_compare_to_hirata(): # pragma: nocover
from pyscf import gto
from pyscf import scf
mol = gto.Mole()
mol.atom = """
# H2O
H 0.000000000000000 1.079252144093028 1.474611055780858
O 0.000000000000000 0.000000000000000 0.000000000000000
H 0.000000000000000 1.079252144093028 -1.474611055780858
"""
mol.unit = 'Bohr'
mol.basis = {
'H':
gto.basis.parse("""
H S
3.42525091 0.15432897
0.62391373 0.53532814
0.16885540 0.44463454
"""),
'O':
gto.basis.parse("""
O S
130.70932000 0.15432897
23.80886100 0.53532814
6.44360830 0.44463454
O S
5.03315130 -0.09996723
1.16959610 0.39951283
0.38038900 0.70011547
O P
5.03315130 0.15591627
1.16959610 0.60768372
0.38038900 0.39195739
"""),
}
mol.build()
rhf = scf.RHF(mol)
rhf.scf()
from tcc.cc_solvers import classic_solver, update_diis_solver
from tcc.rccsd import RCCSD
cc1 = RCCSD(rhf)
converged, energy, amps = classic_solver(cc1,
conv_tol_energy=1e-10,
lam=3,
conv_tol_res=1e-10,
max_cycle=200)
print('E_cc: {}'.format(energy))
print('E_tot: {}'.format(rhf.e_tot + energy))
print('delta E: {}'.format(energy - -0.0501273286))
def test_classic_solver(self):
from tcc.cc_solvers import classic_solver
from tcc.rccsd import RCCSD
cc = RCCSD(self.rhf)
converged, energy, amps = classic_solver(cc)
self.assertEqual(converged, True)
self.assertEqual(np.allclose(energy, -0.2133432609672395, 1e-5), True)
converged, energy, _ = classic_solver(cc,
amps,
lam=3,
conv_tol_energy=1e-10)
self.assertEqual(converged, True)
self.assertEqual(np.allclose(energy, -0.2133432609672395, 1e-5), True)
def test_rccsd_unit(self):
from tcc.cc_solvers import classic_solver, residual_diis_solver
from tcc.rccsd import RCCSD, RCCSD_UNIT
cc1 = RCCSD(self.rhf)
cc2 = RCCSD_UNIT(self.rhf)
converged1, energy1, amps = classic_solver(cc1)
converged2, energy2, _ = classic_solver(cc2)
self.assertEqual(converged1, converged2)
self.assertEqual(np.allclose(energy1, -0.2133432609672395, 1e-5), True)
self.assertEqual(np.allclose(energy1, energy2, 1e-5), True)
converged1, energy1, _ = residual_diis_solver(cc1, amps=amps,
conv_tol_energy=1e-10)
converged2, energy2, _ = residual_diis_solver(cc2, amps=amps,
conv_tol_energy=1e-10)
self.assertEqual(np.allclose(energy1, -0.2133432609672395, 1e-5), True)
self.assertEqual(np.allclose(energy1, energy2, 1e-5), True)
def test_cc_ri(): # pragma: nocover
from pyscf import gto
from pyscf import scf
mol = gto.Mole()
mol.atom = [['O', (0., 0., 0.)], ['H', (0., -0.757, 0.587)],
['H', (0., 0.757, 0.587)]]
mol.basis = 'sto-3g'
mol.build()
rhf = scf.RHF(mol)
rhf.scf() # -76.0267656731
rhf_ri = scf.density_fit(scf.RHF(mol))
rhf_ri.scf()
from tcc.cc_solvers import residual_diis_solver
from tcc.cc_solvers import classic_solver
from tcc.rccsd import RCCSD_DIR_RI, RCCSD
cc1 = RCCSD_DIR_RI(rhf_ri)
cc2 = RCCSD(rhf)
converged1, energy2, _ = classic_solver(cc1, conv_tol_energy=-1)
converged2, energy2, _ = classic_solver(cc2, conv_tol_energy=-1)