def test_nao_in_tdscf(self):
""" Attempt to use algorithms implemented in PySCF for diagonalizing the RPA Hamiltonian """
from pyscf import gto, tddft, scf
from pyscf.tdscf.rhf import TDA
mol = gto.M(
verbose=2,
atom='''H 0.0 0.0 -0.3707; H 0.0 0.0 0.3707''',
basis='cc-pvdz',
)
gto_hf = scf.RKS(mol)
gto_hf.xc = 'hf'
gto_hf.kernel()
nocc = mol.nelectron // 2
nmo = gto_hf.mo_energy.size
nvir = nmo - nocc
gto_td = tddft.dRPA(gto_hf)
gto_td.nstates = min(100, nocc * nvir)
gto_td.kernel()
gto_gw = GW(gto_hf, gto_td)
gto_gw.kernel()
ww = np.arange(0.0, 4.0, 0.01) + 1j * 0.02
pxx_xpy = -polariz_inter_xx(gto_hf, mol, gto_td, ww).imag
data = np.array([ww.real * 27.2114, pxx_xpy])
fname = dname + '/h2_rpa_xpy_0099.omega.inter.pxx.txt'
np.savetxt(fname, data.T, fmt=['%f', '%f'])
gw_nao = gw(gto=mol, mf=gto_hf, tdscf=gto_td)
gw_nao.chkfile = None
def test_scf_gto_vs_nao(self):
""" Test computation of overlaps between NAOs against overlaps computed between GTOs"""
gto_hf = scf.RHF(mol)
gto_hf.kernel()
print(gto_hf.mo_energy)
nao_gw = gw(mf=gto_hf, gto=mol, pb_algorithm='fp', verbosity=1, rescf=True, perform_gw=True)
nao_gw.dump_chkfile=False
for e1,egw,e2 in zip(nao_gw.mo_energy[0,0], nao_gw.mo_energy_gw[0,0], gto_hf.mo_energy):
print(e1,egw,e2)
def test_0168_cn_rohf(self):
""" Interacting case """
spin = 1
mol=gto.M(verbose=0,atom='C 0 0 -0.6;N 0 0 0.52',basis='cc-pvdz',spin=spin)
gto_mf = scf.ROHF(mol)
gto_mf.kernel()
ss_2sp1 = gto_mf.spin_square()
nao_gw = gw(gto=mol, mf=gto_mf, verbosity=0, nocc=4)
nao_gw.kernel_gw()
def test_gw_h2_ae_spin_rf0_spin_downgrade_consistence(self):
""" This is GW """
mol = gto.M( verbose = 1, atom = '''H 0 0 0; H 0.17 0.7 0.587''', basis = 'cc-pvdz', spin=0)
#mol = gto.M( verbose = 0, atom = '''H 0.0 0.0 -0.3707; H 0.0 0.0 0.3707''', basis = 'cc-pvdz',)
gto_mf = scf.RHF(mol)
etot = gto_mf.kernel()
#print(__name__, 'etot', etot)
#print('gto_mf.mo_energy:', gto_mf.mo_energy)
b = gw(mf=gto_mf, gto=mol, verbosity=0, nvrt=4)
ww = np.arange(0.0, 1.0, 0.1)+1j*0.2
rf0_ref = b.rf0_cmplx_ref(ww)
rf0 = b.rf0_cmplx_vertex_ac(ww)
self.assertTrue(abs(rf0_ref-rf0).sum()/rf0.size<1e-14)
def test_gw_h2_ae_spin_rf0_spin_downgrade_consistence(self):
""" This is GW """
mol = gto.M(verbose=1,
atom='''H 0 0 0; H 0.17 0.7 0.587''',
basis='cc-pvdz',
spin=0)
#mol = gto.M( verbose = 0, atom = '''H 0.0 0.0 -0.3707; H 0.0 0.0 0.3707''', basis = 'cc-pvdz',)
gto_mf = scf.RHF(mol)
etot = gto_mf.kernel()
#print(__name__, 'etot', etot)
#print('gto_mf.mo_energy:', gto_mf.mo_energy)
b = gw(mf=gto_mf, gto=mol, verbosity=0, nvrt=4)
ww = np.arange(0.0, 1.0, 0.1) + 1j * 0.2
rf0_ref = b.rf0_cmplx_ref(ww)
rf0 = b.rf0_cmplx_vertex_ac(ww)
self.assertTrue(abs(rf0_ref - rf0).sum() / rf0.size < 1e-14)
def test_gw_h2_ae_spin_rf0_speed(self):
""" This is GW """
mol = gto.M( verbose = 1,
atom = '''H 0 0 0; H 0 0 0.5; H 0 0 1.0; H 0 0 1.5; H 0 0 2.0; H 0 0 2.5; H 0 0 3.0; H 0 0 3.5;''',
basis = 'cc-pvdz', spin=0)
#mol = gto.M( verbose = 0, atom = '''H 0.0 0.0 -0.3707; H 0.0 0.0 0.3707''', basis = 'cc-pvdz',)
gto_mf = scf.RHF(mol)
etot = gto_mf.kernel()
#print(__name__, 'etot', etot)
#print('gto_mf.mo_energy:', gto_mf.mo_energy)
b = gw(mf=gto_mf, gto=mol, verbosity=0, nvrt=4)
ww = np.arange(0.0, 1.0, 0.1)+1j*0.2
rf0 = b.rf0_den(ww)
rf0_ref = b.rf0_cmplx_ref(ww)
print(__name__, '|diff|', abs(rf0_ref-rf0).sum()/rf0.size)
self.assertTrue(abs(rf0_ref-rf0).sum()/rf0.size<1e-12)
def test_scf_gto_vs_nao(self):
""" Test computation of overlaps between NAOs against overlaps computed between GTOs"""
gto_hf = scf.RHF(mol)
gto_hf.kernel()
#print(gto_hf.mo_energy)
nao_gw = gw(mf=gto_hf,
gto=mol,
pb_algorithm='fp',
verbosity=0,
rescf=True,
perform_gw=True)
nao_gw.dump_chkfile = False
for e1, egw, e2 in zip(nao_gw.mo_energy[0, 0],
nao_gw.mo_energy_gw[0, 0], gto_hf.mo_energy):
self.assertAlmostEqual(e1, e2)
def test_nao_in_gw_pyscf(self):
""" This is interacting polarizability with SIESTA starting point """
from pyscf import gto, tddft, scf
mol = gto.M( verbose = 0,
atom = '''H 0.0 0.0 -0.3707; H 0.0 0.0 0.3707''', basis = 'cc-pvdz',)
gto_hf = scf.RKS(mol)
gto_hf.xc = 'hf'
gto_hf.kernel()
nocc = mol.nelectron//2
nmo = gto_hf.mo_energy.size
nvir = nmo-nocc
gto_td = tddft.dRPA(gto_hf)
gto_td.nstates = min(100, nocc*nvir)
gto_td.kernel()
gto_gw = GW(gto_hf, gto_td)
gto_gw.kernel()
ww = np.arange(0.0,4.0,0.01)+1j*0.02
pxx_xpy = -polariz_inter_xx(gto_hf, mol, gto_td, ww).imag
data = np.array([ww.real*27.2114, pxx_xpy])
fname = dname+'/h2_rpa_xpy_0098.omega.inter.pxx.txt'
np.savetxt(fname, data.T, fmt=['%f','%f'])
data_ref = np.loadtxt(fname+'-ref')
self.assertTrue(np.allclose(data_ref,data.T, rtol=0.1, atol=1e-05))
gw_nao = gw(gto=mol, mf=gto_hf, tdscf=gto_td)
x = gw_nao.moms1[:,0]
rf_nao = gw_nao.rf( ww )
pxx_nao = np.einsum('p,wpq,q->w', x, -rf_nao.imag, x)
data = np.array([ww.real*27.2114, pxx_nao])
fname = dname+'/h2_rpa_nao_0098.omega.inter.pxx.txt'
np.savetxt(fname, data.T, fmt=['%f','%f'])
data_ref = np.loadtxt(fname+'-ref')
self.assertTrue(np.allclose(data_ref,data.T, rtol=0.1, atol=1e-05))
rf_gto = gw_nao.rf_pyscf( ww )
pxx_gto = np.einsum('p,wpq,q->w', x, -rf_gto.imag, x)
data = np.array([ww.real*27.2114, pxx_gto])
fname = dname+'/h2_rpa_gto_0098.omega.inter.pxx.txt'
np.savetxt(fname, data.T, fmt=['%f','%f'])
data_ref = np.loadtxt(fname+'-ref')
self.assertTrue(np.allclose(data_ref,data.T, rtol=0.1, atol=1e-05))
def test_0167_cn_ugw_spin_contam(self):
""" Interacting case """
spin = 1
mol=gto.M(verbose=0,atom='C 0 0 -0.6;N 0 0 0.52',basis='cc-pvdz',spin=spin)
gto_mf = scf.UHF(mol)
gto_mf.kernel()
ss_2sp1 = gto_mf.spin_square()
self.assertTrue(np.allclose(ss_2sp1, (0.9768175623447295, 2.2152359353754889)))
nao_gw = gw(gto=mol, mf=gto_mf, verbosity=0)
nao_gw.kernel_gw()
#nao_gw.report()
ss_2sp1 = nao_gw.spin_square()
#print(' nao_gw.spin_square() ', ss_2sp1)
self.assertTrue(np.allclose(ss_2sp1, (0.9767930087836918, 2.2152137673675574)))
def test_gw_h2_ae_spin_rf0_speed(self):
""" This is GW """
mol = gto.M(
verbose=1,
atom=
'''H 0 0 0; H 0 0 0.5; H 0 0 1.0; H 0 0 1.5; H 0 0 2.0; H 0 0 2.5;''',
basis='cc-pvdz',
spin=0)
#mol = gto.M( verbose = 0, atom = '''H 0.0 0.0 -0.3707; H 0.0 0.0 0.3707''', basis = 'cc-pvdz',)
gto_mf = scf.UHF(mol)
etot = gto_mf.kernel()
#print(__name__, 'etot', etot)
#print('gto_mf.mo_energy:', gto_mf.mo_energy)
b = gw(mf=gto_mf, gto=mol, verbosity=0, nvrt=4)
ww = np.arange(0.0, 1.0, 0.1) + 1j * 0.2
rf0 = b.rf0(ww)
rf0_ref = b.rf0_cmplx_ref(ww)
#print(__name__, len(b.x), '|diff|', abs(rf0_ref-rf0).sum()/rf0.size)
self.assertTrue(abs(rf0_ref - rf0).sum() / rf0.size < 1e-12)
# You may obtain a copy of the License at
#
# http://www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
from __future__ import print_function, division
import os,unittest,numpy as np
from pyscf.nao import gw
dname = os.path.dirname(os.path.abspath(__file__))
td = gw(label='water', cd=dname, jcutoff=7, iter_broadening=1e-2)
x = td.moms1[:,0]
class KnowValues(unittest.TestCase):
def test_chi0_v_rf0(self):
""" This is non-interacting polarizability with SIESTA starting point """
omegas = np.arange(0.0,1.0,0.01)+1j*0.02
rf0 = -td.rf0(omegas).imag
pxx_rf = np.einsum('p,wpq,q->w', x, rf0, x)
data_rf = np.array([omegas.real*27.2114, pxx_rf])
np.savetxt(dname+'/water.tddft_iter_fm_0097.omega.nonin.pxx.txt', data_rf.T, fmt=['%f','%f'])
data_ref = np.loadtxt(dname+'/water.tddft_iter_fm_0097.omega.nonin.pxx.txt-ref')
self.assertTrue(np.allclose(data_ref,data_rf.T, rtol=1.0, atol=1e-05))
def test_tddft_iter_v_rpa_rf(self):