def test_cc_t2f(): # 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()
rhfri = scf.density_fit(scf.RHF(mol))
rhfri.scf()
from tcc.rccsdt import RCCSDT, RCCSDT_UNIT
from tcc.rccsdt_cpd import (RCCSDT_UNIT_nCPD_LS_T,
RCCSDT_UNIT_nCPD_T_LS_T)
from tcc.cc_solvers import (classic_solver, step_solver)
cc1 = RCCSDT_UNIT(rhf)
cc2 = RCCSDT_UNIT_nCPD_T_LS_T(rhfri, rankt={'t3': 40})
converged1, energy1, amps1 = classic_solver(
cc1, conv_tol_energy=1e-7, lam=3,
max_cycle=100)
converged2, energy2, amps2 = step_solver(
cc2, conv_tol_energy=1e-7, beta=1 - 1 / 5,
max_cycle=100)
print('E(full) - E(T2 CPD): {}'.format(energy2 - energy1))
def test_cc_step(): # 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 step_solver, classic_solver
from tcc.rccsd import RCCSD
cc = RCCSD(rhf)
converged1, energy1, _ = classic_solver(cc,
conv_tol_energy=1e-10,
conv_tol_res=1e-10,
max_cycle=20)
cc._converged = False
converged2, energy2, _ = step_solver(cc,
conv_tol_energy=1e-10,
beta=0.5,
max_cycle=100)
def test_cpd_unf():
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_ri = scf.density_fit(scf.RHF(mol))
rhf_ri.scf() # -76.0267656731
from tcc.rccsd import RCCSD, RCCSD_DIR_RI
from tcc.rccsd_cpd import (RCCSD_nCPD_LS_T, RCCSD_CPD_LS_T)
from tcc.cc_solvers import (classic_solver, step_solver)
cc1 = RCCSD_DIR_RI(rhf_ri)
cc2 = RCCSD_nCPD_LS_T(rhf_ri, rankt={'t2': 30})
cc3 = RCCSD_CPD_LS_T(rhf_ri, rankt={'t2': 30})
converged1, energy1, amps1 = classic_solver(
cc1,
conv_tol_energy=1e-8,
)
converged2, energy2, amps2 = classic_solver(cc2,
conv_tol_energy=1e-8,
max_cycle=50)
converged2, energy2, amps2 = step_solver(cc2,
conv_tol_energy=1e-8,
beta=0,
max_cycle=150)
converged3, energy3, amps3 = classic_solver(cc3,
conv_tol_energy=1e-8,
max_cycle=50)
converged3, energy3, amps3 = step_solver(cc3,
conv_tol_energy=1e-8,
beta=0,
max_cycle=150)
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': '3-21g',
'O': '3-21g',
}
mol.build()
rhf = scf.RHF(mol)
rhf = scf.density_fit(scf.RHF(mol))
rhf.scf()
from tcc.rccsdt_ri import RCCSDT_RI
from tcc.rccsdt_cpd import RCCSDT_nCPD_LS_T
from tcc.rccsdt_cpd import RCCSDT_CPD_LS_T
from tcc.cc_solvers import (classic_solver, step_solver)
cc1 = RCCSDT_RI(rhf)
cc2 = RCCSDT_nCPD_LS_T(rhf, rankt={'t2': 20, 't3': 40})
cc3 = RCCSDT_CPD_LS_T(rhf, rankt={'t2': 20, 't3': 40})
converged1, energy1, amps1 = classic_solver(cc1,
conv_tol_energy=1e-9,
conv_tol_res=1e-8,
max_cycle=100)
print('dE: {}'.format(energy1 - -1.304876e-01))
import numpy as np
np.seterr(all='raise')
import warnings
warnings.filterwarnings("error")
converged2, energy2, amps2 = step_solver(cc2,
conv_tol_energy=1e-8,
max_cycle=100)
converged3, energy3, amps3 = step_solver(cc3,
conv_tol_energy=1e-8,
max_cycle=100)
print('dE: {}'.format(energy2 - -0.12621546190311517))
print('E(CPD)-E(nCPD): {}'.format(energy3 - energy2))