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_residual_solver(self):
from tcc.cc_solvers import residual_diis_solver
from tcc.rccsd import RCCSD
cc = RCCSD(self.rhf)
converged, energy, amps = residual_diis_solver(cc)
self.assertEqual(converged, True)
self.assertEqual(np.allclose(energy, -0.2133432609672395, 1e-5), True)
converged, energy, _ = residual_diis_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_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 run_ccsd():
us = U_VALUES_REFERENCE.copy()
from tcc.cc_solvers import residual_diis_solver
energies = []
amps = None
for idxu, u in enumerate(us):
rhf = hubbard_from_scf(scf.RHF, N, N, u, USE_PBC)
rhf.scf()
scf_energy = rhf.e_tot
cc = RCCSD_UNIT(rhf)
converged, energy, amps = residual_diis_solver(cc,
conv_tol_energy=1e-6,
lam=15,
amps=amps,
max_cycle=2000)
energies.append(scf_energy + energy)
np.savetxt('reference/{}-site/RCCSD.txt'.format(N),
np.column_stack((us, energies)),
header='U E_total')
# Plot
from matplotlib import pyplot as plt
fig, ax = plt.subplots()
plt.plot(us, energies)
plt.xlabel('$U$')
plt.ylabel('$E$, H')
plt.title('Energy behavior for different ranks')
fig.show()
def run_ccsd():
basis = BASIS
dists = DISTS_REFERENCE.copy()
lambdas = LAMBDAS_REFERENCE.copy()
def make_mol(dist):
from pyscf import gto
mol = gto.Mole()
mol.atom = [[7, (0., 0., 0.)], [7, (0., 0., dist)]]
mol.basis = {'N': basis}
mol.build()
return mol
mols = [make_mol(dist) for dist in dists]
# Run all scfs here so we will have same starting points for CC
run_scfs(mols, 'reference/{}/scfs_different_dist.p'.format(basis))
with open('reference/{}/scfs_different_dist.p'.format(basis), 'rb') as fp:
ref_scfs = pickle.load(fp)
from tcc.rccsd_mul import RCCSD_MUL_RI
energies = []
amps = None
for idxd, (dist, curr_scf) in enumerate(zip(dists, ref_scfs)):
tim = time.process_time()
rhf = scf.density_fit(scf.RHF(mols[idxd]))
rhf.max_cycle = 1
rhf.scf()
e_scf, mo_coeff, mo_energy = curr_scf
cc = RCCSD_MUL_RI(rhf, mo_coeff=mo_coeff, mo_energy=mo_energy)
converged, energy, amps = residual_diis_solver(cc,
conv_tol_energy=1e-9,
conv_tol_res=1e-8,
max_cycle=500,
verbose=logger.NOTE,
amps=amps)
energies.append(energy + e_scf)
elapsed = time.process_time() - tim
print('Step {} out of {}, dist = {}, time: {}\n'.format(
idxd + 1, len(dists), dist, elapsed))
np.savetxt('reference/{}/RCCSD.txt'.format(basis),
np.column_stack((dists, energies)),
header='U E_total')
# Plot
from matplotlib import pyplot as plt
fig, ax = plt.subplots()
plt.plot(dists, energies)
plt.xlabel('$D, \AA$')
plt.ylabel('$E$, H')
plt.title('Energy in RCCSD (RI)')
fig.show()
def test_cc_hubbard(self):
from tcc.cc_solvers import residual_diis_solver
from tcc.rccsd import RCCSD_UNIT
cc = RCCSD_UNIT(self.rhf)
converged, energy, _ = residual_diis_solver(cc,
ndiis=5,
conv_tol_res=1e-6,
lam=5,
max_cycle=100)
self.assertEqual(np.allclose(energy, -0.93834495800469087, 1e-6), 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 run_cc_ref(workdir):
from pyscf.lib import logger
print('Running CC')
# Restore RHF object
with open(workdir + 'rhf_results.p', 'rb') as fp:
rhf_results = pickle.load(fp)
e_tot, mo_coeff, mo_energy, atom = rhf_results
mol = gto.Mole()
mol.atom = atom
mol.basis = BASIS
mol.build()
rhf = scf.density_fit(scf.RHF(mol))
rhf.max_cycle = 1
rhf.scf()
# Run RCCSD_RI
from tcc.rccsd import RCCSD_DIR_RI
from tcc.cc_solvers import residual_diis_solver
tim = time.process_time()
if (not isfile(workdir + 'ccsd_results.p')
or not isfile(workdir + 'RCCSD.txt')):
cc = RCCSD_DIR_RI(rhf,
mo_coeff=mo_coeff,
mo_energy=mo_energy)
converged, energy, amps = residual_diis_solver(
cc, conv_tol_energy=1e-9, conv_tol_res=1e-8,
max_cycle=500,
verbose=logger.INFO)
ccsd_results = [energy, amps]
with open(workdir + 'ccsd_results.p', 'wb') as fp:
pickle.dump(ccsd_results, fp)
np.savetxt(
workdir + 'RCCSD.txt',
np.array([energy, ]),
header='Energy'
)
elapsed = time.process_time() - tim
print('Done reference RCCSD, time: {}'.format(elapsed))
def test_cc_hubbard_ri(): # pragma: nocover
from pyscf import scf
from tcc.hubbard import hubbard_from_scf
rhf = hubbard_from_scf(scf.RHF, 22, 22, 3, 'y')
rhf.damp = -4.0
rhf.scf()
from tcc.cc_solvers import residual_diis_solver
from tcc.rccsd_mul import RCCSD_MUL_RI_HUB
cc = RCCSD_MUL_RI_HUB(rhf)
converged, energy, _ = residual_diis_solver(cc,
ndiis=5,
conv_tol_res=1e-6,
lam=5,
max_cycle=100)
def test_rccsd_mul_hub_ri(self):
from pyscf import scf
from tcc.hubbard import hubbard_from_scf
rhf = hubbard_from_scf(scf.RHF, 6, 6, 3, 'y')
rhf.damp = -4.0
rhf.scf() # -3.5
from tcc.cc_solvers import residual_diis_solver
from tcc.rccsd_mul import RCCSD_MUL_RI_HUB
cc = RCCSD_MUL_RI_HUB(rhf)
converged, energy, _ = residual_diis_solver(cc,
ndiis=5,
conv_tol_res=1e-6,
lam=5,
max_cycle=100)
self.assertEqual(np.allclose(energy, -0.93833803927253978, 1e-6), True)
def test_rccsd_mul(self):
from tcc.cc_solvers import classic_solver, residual_diis_solver
from tcc.rccsd_mul import RCCSD_MUL
cc = RCCSD_MUL(self.rhf)
converged, energy, amps = classic_solver(cc,
conv_tol_amps=1e-8,
conv_tol_energy=1e-8)
self.assertEqual(converged, True)
self.assertEqual(np.allclose(energy, -0.049467456410677929, 1e-5),
True)
cc._converged = False
converged, energy1, _ = residual_diis_solver(cc,
amps=amps,
conv_tol_energy=1e-10)
self.assertEqual(np.allclose(energy, -0.049467456410677929, 1e-5),
True)
def test_update_diis_solver():
from tcc.hubbard import hubbard_from_scf
from pyscf import scf
N = 6
U = 4
USE_PBC = 'y'
rhf = hubbard_from_scf(scf.RHF, N, N, U, USE_PBC)
rhf.scf() # -76.0267656731
from tcc.rccsd import RCCSD_UNIT
from tcc.rccsd_cpd import (RCCSD_nCPD_LS_T_HUB)
cc1 = RCCSD_UNIT(rhf)
cc2 = RCCSD_nCPD_LS_T_HUB(rhf, rankt={'t2': 30})
from tcc.cc_solvers import (residual_diis_solver, update_diis_solver,
classic_solver)
cc1._converged = False
converged1, energy1, amps1 = residual_diis_solver(cc1,
conv_tol_energy=1e-8,
lam=3,
max_cycle=100)
import pickle
with open('test_amps.p', 'rb') as fp:
ampsi = pickle.load(fp)
cc2._converged = False
converged2, energy2, amps2 = update_diis_solver(cc2,
conv_tol_energy=1e-8,
conv_tol_res=1e-8,
beta=0.666,
max_cycle=100,
amps=ampsi)
cc2._converged = False
converged2, energy2, amps2 = classic_solver(cc2,
conv_tol_energy=1e-8,
conv_tol_res=1e-8,
lam=3,
max_cycle=100)
def calc_t2_norm_vs_u_rccsd():
"""
Calculate norms of T2 in conventional RCCSD
"""
us = U_VALUES.copy()
lambdas = LAMBDAS.copy()
with open('calculated/{}-site/scfs_different_u_t1.p'.format(N),
'rb') as fp:
ref_scfs = pickle.load(fp)
t1_norms = []
energies = []
t2_norms = []
# timb = time.process_time()
solutions = []
amps = None
for idxu, (u, curr_scf) in enumerate(zip(us, ref_scfs)):
rhf = hubbard_from_scf(scf.RHF, N, N, u, 'y')
rhf.max_cycle = 1
rhf.scf()
e_scf, mo_coeff, mo_energy = curr_scf
cc = RCCSD_UNIT(rhf, mo_coeff=mo_coeff, mo_energy=mo_energy)
converged, energy, amps = residual_diis_solver(cc,
conv_tol_energy=1e-9,
conv_tol_res=1e-9,
max_cycle=10000,
verbose=logger.NOTE,
amps=None,
lam=14)
norms = amps.map(np.linalg.norm)
t1_norms.append(norms.t1)
t2_norms.append(norms.t2)
energies.append(energy)
solutions.append([u, curr_scf, amps])
print('Step {} out of {}'.format(idxu + 1, len(us)))
t1_norms = np.column_stack((us, t1_norms))
t2_norms = np.column_stack((us, t2_norms))
np.savetxt('calculated/{}-site/t1_norm_vs_u_rccsd.txt'.format(N),
t1_norms,
header='U |t1|')
np.savetxt('calculated/{}-site/t2_norm_vs_u_rccsd.txt'.format(N),
t2_norms,
header='U |t2|')
with open('calculated/{}-site/amps_and_scf_rccsd.p'.format(N), 'wb') as fp:
pickle.dump(solutions, fp)
us, *t2_l = np.loadtxt(
'calculated/{}-site/t2_norm_vs_u_rccsd.txt'.format(N), unpack=True)
# Plot
from matplotlib import pyplot as plt
fig, ax = plt.subplots()
plt.plot(us, t2_l[0])
plt.xlabel('$U / t$')
plt.ylabel('$||T^{2}||$')
plt.title('$T^{2}$ norm behavior for different ranks')
fig.show()