def test_153_bse_h2b_uks_rpa(self):
""" This example is with discrepancies... """
mol = gto.M(verbose=1,
atom='B 0 0 0; H 0 0.489 1.074; H 0 0.489 -1.074',
basis='cc-pvdz',
spin=3)
gto_mf = scf.UKS(mol)
gto_mf.kernel()
gto_td = tddft.dRPA(gto_mf)
gto_td.nstates = 190
gto_td.kernel()
omegas = np.arange(0.0, 2.0, 0.01) + 1j * 0.03
p_ave = -polariz_freq_osc_strength(
gto_td.e, gto_td.oscillator_strength(), omegas).imag
data = np.array([omegas.real * HARTREE2EV, p_ave])
np.savetxt('test_0153_bse_h2b_uks_rpa_pyscf.txt',
data.T,
fmt=['%f', '%f'])
data_ref = np.loadtxt('test_0153_bse_h2b_uks_rpa_pyscf.txt-ref').T
self.assertTrue(np.allclose(data_ref, data, atol=1e-6, rtol=1e-3))
nao_td = bse_iter(mf=gto_mf, gto=mol, verbosity=0, xc_code='RPA')
polariz = -nao_td.comp_polariz_inter_ave(omegas).imag
data = np.array([omegas.real * HARTREE2EV, polariz])
np.savetxt('test_0153_bse_h2b_uks_rpa_nao.txt',
data.T,
fmt=['%f', '%f'])
data_ref = np.loadtxt('test_0153_bse_h2b_uks_rpa_nao.txt-ref').T
self.assertTrue(np.allclose(data_ref, data, atol=1e-6, rtol=1e-3))
def test_0163_bse_h2o_spin2_uhf_rpa(self):
""" This """
mol = gto.M(verbose=1,atom='O 0 0 0; H 0 0.489 1.074; H 0 0.489 -1.074',basis='cc-pvdz',spin=2)
gto_mf = scf.UKS(mol)
gto_mf.xc = 'hf'
gto_mf.kernel()
gto_td = tddft.dRPA(gto_mf)
gto_td.nstates = 190
gto_td.kernel()
omegas = np.arange(0.0, 2.0, 0.01) + 1j*0.03
p_ave = -polariz_freq_osc_strength(gto_td.e, gto_td.oscillator_strength(), omegas).imag
data = np.array([omegas.real*HARTREE2EV, p_ave])
np.savetxt('test_0163_bse_h2o_spin2_uhf_rpa_pyscf.txt', data.T, fmt=['%f','%f'])
data_ref = np.loadtxt('test_0163_bse_h2o_spin2_uhf_rpa_pyscf.txt-ref').T
self.assertTrue(np.allclose(data_ref, data, atol=1e-6, rtol=1e-3))
nao_td = bse_iter(mf=gto_mf, gto=mol, verbosity=0, xc_code='RPA')
polariz = -nao_td.comp_polariz_inter_ave(omegas).imag
data = np.array([omegas.real*HARTREE2EV, polariz])
np.savetxt('test_0163_bse_h2o_spin2_uhf_rpa_nao.txt', data.T, fmt=['%f','%f'])
data_ref = np.loadtxt('test_0163_bse_h2o_spin2_uhf_rpa_nao.txt-ref').T
self.assertTrue(np.allclose(data_ref, data, atol=1e-5, rtol=1e-3), \
msg="{}".format(abs(data_ref-data).sum()/data.size))
def test_0146_bse_h2o_rhf_rpa(self):
""" Interacting case """
mol = gto.M(
verbose=0,
atom='O 0 0 0;H 0 0.489 1.074;H 0 0.489 -1.074',
basis='cc-pvdz',
)
gto_hf = scf.RKS(mol)
gto_hf.xc = 'hf'
gto_hf.kernel()
gto_td = tddft.dRPA(gto_hf)
gto_td.nstates = 95
gto_td.kernel()
omegas = np.arange(0.0, 2.0, 0.01) + 1j * 0.03
#p_ave = -polariz_inter_ave(gto_hf, mol, gto_td, omegas).imag
p_ave = -polariz_freq_osc_strength(
gto_td.e, gto_td.oscillator_strength(), omegas).imag
data = np.array([omegas.real * HARTREE2EV, p_ave])
np.savetxt('test_0146_bse_h2o_rhf_rpa_pyscf.txt',
data.T,
fmt=['%f', '%f'])
data_ref = np.loadtxt('test_0146_bse_h2o_rhf_rpa_pyscf.txt-ref').T
self.assertTrue(np.allclose(data_ref, data, atol=1e-6, rtol=1e-3))
nao_td = bse_iter(mf=gto_hf, gto=mol, verbosity=0, xc_code='RPA')
p_iter = -nao_td.comp_polariz_inter_ave(omegas).imag
data = np.array([omegas.real * HARTREE2EV, p_iter])
np.savetxt('test_0146_bse_h2o_rhf_rpa_nao.txt',
data.T,
fmt=['%f', '%f'])
data_ref = np.loadtxt('test_0146_bse_h2o_rhf_rpa_nao.txt-ref').T
self.assertTrue(np.allclose(data_ref, data, atol=1e-6, rtol=1e-3))
def test_gw(self):
""" This is GW """
mol = gto.M(
verbose=1,
atom='''H 0 0 0; H 0.17 0.7 0.587''',
basis='cc-pvdz',
)
#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)
gto_mf.kernel()
#print('gto_mf.mo_energy:', gto_mf.mo_energy)
b = bse_iter(mf=gto_mf,
gto=mol,
perform_gw=True,
xc_code='GW',
verbosity=0,
nvrt=4)
#self.assertAlmostEqual(b.mo_energy[0], -0.5967647)
#self.assertAlmostEqual(b.mo_energy[1], 0.19072719)
omegas = np.linspace(0.0, 2.0, 450) + 1j * 0.04
p_iter = -b.comp_polariz_inter_ave(omegas).imag
data = np.array([omegas.real * 27.2114, p_iter])
np.savetxt('h2_gw_bse_iter.omega.inter.ave.txt', data.T)
data_ref = np.loadtxt('h2_gw_bse_iter.omega.inter.ave.txt-ref').T
#print(__name__, abs(data_ref-data).sum()/data.size)
self.assertTrue(np.allclose(data_ref, data, 5))
p_iter = -b.comp_polariz_nonin_ave(omegas).imag
data = np.array([omegas.real * 27.2114, p_iter])
np.savetxt('h2_gw_bse_iter.omega.nonin.ave.txt', data.T)
def test_0149_bse_h2o_uhf_nonin(self):
""" Interacting case """
mol = gto.M(
verbose=0,
atom='O 0 0 0;H 0 0.489 1.074;H 0 0.489 -1.074',
basis='cc-pvdz',
)
gto_mf = scf.UHF(mol)
gto_mf.kernel()
omegas = np.arange(0.0, 2.0, 0.01) + 1j * 0.03
p_ave = -polariz_nonin_ave(gto_mf, mol, omegas).imag
data = np.array([omegas.real * HARTREE2EV, p_ave])
np.savetxt('test_0149_bse_h2o_uhf_nonin_pyscf.txt',
data.T,
fmt=['%f', '%f'])
data_ref = np.loadtxt('test_0149_bse_h2o_uhf_nonin_pyscf.txt-ref').T
self.assertTrue(np.allclose(data_ref, data, atol=1e-6, rtol=1e-3))
nao_td = bse_iter(mf=gto_mf, gto=mol, verbosity=0)
polariz = -nao_td.comp_polariz_nonin_ave(omegas).imag
data = np.array([omegas.real * HARTREE2EV, polariz])
np.savetxt('test_0149_bse_h2o_uhf_nonin_nao.txt',
data.T,
fmt=['%f', '%f'])
data_ref = np.loadtxt('test_0149_bse_h2o_uhf_nonin_nao.txt-ref').T
self.assertTrue(np.allclose(data_ref, data, atol=1e-6, rtol=1e-3))
def test_161_bse_h2b_spin1_uhf_cis(self):
""" This """
mol = gto.M(verbose=1,
atom='B 0 0 0; H 0 0.489 1.074; H 0 0.489 -1.074',
basis='cc-pvdz',
spin=1)
gto_mf = scf.UHF(mol)
gto_mf.kernel()
gto_td = tddft.TDHF(gto_mf)
gto_td.nstates = 150
gto_td.kernel()
omegas = np.arange(0.0, 2.0, 0.01) + 1j * 0.03
p_ave = -polariz_freq_osc_strength(
gto_td.e, gto_td.oscillator_strength(), omegas).imag
data = np.array([omegas.real * HARTREE2EV, p_ave])
np.savetxt('test_0161_bse_h2b_spin1_uhf_cis_pyscf.txt',
data.T,
fmt=['%f', '%f'])
#data_ref = np.loadtxt('test_0159_bse_h2b_uhf_cis_pyscf.txt-ref').T
#self.assertTrue(np.allclose(data_ref, data, atol=1e-6, rtol=1e-3))
nao_td = bse_iter(mf=gto_mf, gto=mol, verbosity=0, xc_code='CIS')
polariz = -nao_td.comp_polariz_inter_ave(omegas).imag
data = np.array([omegas.real * HARTREE2EV, polariz])
np.savetxt('test_0161_bse_h2b_spin1_uhf_cis_nao.txt',
data.T,
fmt=['%f', '%f'])
def test_156_bse_h2b_uks_nonin(self):
""" This example is with discrepancies... """
mol = gto.M(verbose=1,atom='B 0 0 0; H 0 0.489 1.074; H 0 0.489 -1.074',basis='cc-pvdz',spin=3)
gto_mf = scf.UHF(mol)
gto_mf.kernel()
omegas = np.arange(0.0, 2.0, 0.01) + 1j*0.03
p_ave = -polariz_nonin_ave(gto_mf, mol, omegas).imag
data = np.array([omegas.real*HARTREE2EV, p_ave])
np.savetxt('test_0156_bse_h2b_uhf_nonin_pyscf.txt', data.T, fmt=['%f','%f'])
data_ref = np.loadtxt('test_0156_bse_h2b_uhf_nonin_pyscf.txt-ref').T
self.assertTrue(np.allclose(data_ref, data, atol=1e-6, rtol=1e-3))
nao_td = bse_iter(mf=gto_mf, gto=mol, verbosity=0, xc_code='RPA')
polariz = -nao_td.polariz_nonin_ave_matelem(omegas).imag
data = np.array([omegas.real*HARTREE2EV, polariz])
np.savetxt('test_0156_bse_h2b_uhf_nonin_matelem.txt', data.T, fmt=['%f','%f'])
data_ref = np.loadtxt('test_0156_bse_h2b_uhf_nonin_matelem.txt-ref').T
self.assertTrue(np.allclose(data_ref, data, atol=1e-6, rtol=1e-3))
polariz = -nao_td.comp_polariz_nonin_ave(omegas).imag
data = np.array([omegas.real*HARTREE2EV, polariz])
np.savetxt('test_0156_bse_h2b_uhf_nonin_nao.txt', data.T, fmt=['%f','%f'])
data_ref = np.loadtxt('test_0156_bse_h2b_uhf_nonin_nao.txt-ref').T
self.assertTrue(np.allclose(data_ref, data, atol=1e-6, rtol=1e-3))
def test_bse_gto_vs_nao_nonin_0081(self):
""" Non-interacting case """
#print(__name__, 'gto.mo_energy', gto_mf.mo_energy)
nao_td = bse_iter(mf=gto_mf, gto=mol, verbosity=0, perform_gw=True)
omegas = np.linspace(0.0, 2.0, 450) + 1j * 0.04
p_iter = -nao_td.comp_polariz_nonin_ave(omegas).imag
data = np.array([omegas.real * 27.2114, p_iter])
np.savetxt('be.bse_iter.omega.nonin.ave.txt', data.T, fmt=['%f', '%f'])
def test_bse_gto_vs_nao_inter_0082(self):
""" Interacting case """
#dm1 = gto_mf.make_rdm1()
#o1 = gto_mf.get_ovlp()
#print(__name__, 'dm1*o1', (dm1*o1).sum())
nao_td = bse_iter(mf=gto_mf, gto=mol, verbosity=0, xc_code='GW', perform_gw=True)
#dm2 = nao_td.make_rdm1()
#o2 = nao_td.get_ovlp()
#n = nao_td.norbs
#print(__name__, 'dm2*o2', (dm2.reshape((n,n))*o2).sum())
omegas = np.linspace(0.0,2.0,450)+1j*0.04
p_iter = -nao_td.comp_polariz_inter_ave(omegas).imag
data = np.array([omegas.real*27.2114, p_iter])
np.savetxt('be.bse_iter.omega.inter.ave.txt', data.T, fmt=['%f','%f'])
def test_170_bse_h2o_rks_b3lyp_pb(self):
""" This """
mol = gto.M(verbose=1,
atom='O 0 0 0; H 0 0.489 1.074; H 0 0.489 -1.074',
basis='cc-pvdz')
gto_mf = scf.RKS(mol)
gto_mf.xc = 'PBE'
gto_mf.kernel()
#print(__name__, 'veff')
veff = gto_mf.get_veff()
#print(veff.shape)
#print(veff.sum())
#gto_td = tddft.TDDFT(gto_mf)
#gto_td.nstates = 190
#gto_td.kernel()
#print(__name__, parse_xc_name(gto_mf.xc) )
#print(__name__, xc_type(gto_mf.xc) )
#print(__name__, is_hybrid_xc(gto_mf.xc) )
#print(__name__, is_gga(gto_mf.xc) )
#print(__name__, is_lda(gto_mf.xc) )
return
raise RuntimeError('check ')
omegas = np.arange(0.0, 2.0, 0.01) + 1j * 0.03
p_ave = -polariz_freq_osc_strength(
gto_td.e, gto_td.oscillator_strength(), omegas).imag
data = np.array([omegas.real * HARTREE2EV, p_ave])
np.savetxt('test_0170_bse_h2o_rks_pbe_pyscf.txt',
data.T,
fmt=['%f', '%f'])
#data_ref = np.loadtxt('test_0170_bse_h2o_rks_pbe_pyscf.txt-ref').T
#self.assertTrue(np.allclose(data_ref, data, atol=1e-6, rtol=1e-3))
nao_td = bse_iter(mf=gto_mf, gto=mol, verbosity=1)
fxc = nao_td.comp_fxc_pack()
print(fxc.shape)
print(__name__, fxc.sum())
polariz = -nao_td.comp_polariz_inter_ave(omegas).imag
data = np.array([omegas.real * HARTREE2EV, polariz])
np.savetxt('test_0170_bse_h2o_rks_pbe_nao.txt',
data.T,
fmt=['%f', '%f'])
def test_bse_iter_nonin(self):
""" Compute polarization with LDA TDDFT """
from timeit import default_timer as timer
dname = os.path.dirname(os.path.abspath(__file__))
bse = bse_iter(label='water', cd=dname, iter_broadening=1e-2, xc_code='RPA', verbosity=0)
omegas = np.linspace(0.0,2.0,500)+1j*bse.eps
pxx = np.zeros(len(omegas))
for iw,omega in enumerate(omegas):
for ixyz in range(1):
vab = bse.apply_l0(bse.dip_ab[ixyz], omega)
pxx[iw] = pxx[iw] - (vab.imag*bse.dip_ab[ixyz].reshape(-1)).sum()
data = np.array([omegas.real*27.2114, pxx])
np.savetxt('water.bse_iter_rpa.omega.nonin.pxx.txt', data.T, fmt=['%f','%f'])
data_ref = np.loadtxt(dname+'/water.bse_iter_rpa.omega.nonin.pxx.txt-ref')
#print(' bse.l0_ncalls ', bse.l0_ncalls)
self.assertTrue(np.allclose(data_ref,data.T, rtol=1.0, atol=1e-05))
def test_bse_gto_vs_nao_inter_0082(self):
""" Interacting case """
#dm1 = gto_mf.make_rdm1()
#o1 = gto_mf.get_ovlp()
#print(__name__, 'dm1*o1', (dm1*o1).sum())
nao_td = bse_iter(mf=gto_mf,
gto=mol,
verbosity=0,
xc_code='GW',
perform_gw=True)
#dm2 = nao_td.make_rdm1()
#o2 = nao_td.get_ovlp()
#n = nao_td.norbs
#print(__name__, 'dm2*o2', (dm2.reshape((n,n))*o2).sum())
omegas = np.linspace(0.0, 2.0, 450) + 1j * 0.04
p_iter = -nao_td.comp_polariz_inter_ave(omegas).imag
data = np.array([omegas.real * 27.2114, p_iter])
np.savetxt('be.bse_iter.omega.inter.ave.txt', data.T, fmt=['%f', '%f'])
def test_139_h2o_uks_nonin_pb(self):
""" This """
mol = gto.M(verbose=1,
atom='O 0 0 0; H 0 0.489 1.074; H 0 0.489 -1.074',
basis='cc-pvdz')
gto_mf = dft.UKS(mol)
gto_mf.kernel()
nao_mf = bse_iter(gto=mol, mf=gto_mf)
comega = np.arange(0.0, 2.0, 0.01) + 1j * 0.03
pnonin = -nao_mf.polariz_nonin_ave_matelem(comega).imag
data = np.array([comega.real * HARTREE2EV, pnonin])
np.savetxt('test_139_h2o_uks_nonin_matelem.txt',
data.T,
fmt=['%f', '%f'])
#data_ref = np.loadtxt('test_139_h2o_uks_nonin_matelem.txt-ref').T
#self.assertTrue(np.allclose(data_ref, data, atol=1e-6, rtol=1e-3))
pnonin = -nao_mf.comp_polariz_nonin_ave(comega).imag
data = np.array([comega.real * HARTREE2EV, pnonin])
np.savetxt('test_139_h2o_uks_nonin_nao.txt', data.T, fmt=['%f', '%f'])
def test_gw(self):
""" This is GW """
mol = gto.M( verbose = 1, atom = '''H 0 0 0; H 0.17 0.7 0.587''', basis = 'cc-pvdz',)
#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)
gto_mf.kernel()
#print('gto_mf.mo_energy:', gto_mf.mo_energy)
b = bse_iter(mf=gto_mf, gto=mol, perform_gw=True, xc_code='GW', verbosity=0, nvrt=4)
#self.assertAlmostEqual(b.mo_energy[0], -0.5967647)
#self.assertAlmostEqual(b.mo_energy[1], 0.19072719)
omegas = np.linspace(0.0,2.0,450)+1j*0.04
p_iter = -b.comp_polariz_inter_ave(omegas).imag
data = np.array([omegas.real*27.2114, p_iter])
np.savetxt('h2_gw_bse_iter.omega.inter.ave.txt', data.T)
data_ref = np.loadtxt('h2_gw_bse_iter.omega.inter.ave.txt-ref').T
#print(__name__, abs(data_ref-data).sum()/data.size)
self.assertTrue(np.allclose(data_ref, data, 5))
p_iter = -b.comp_polariz_nonin_ave(omegas).imag
data = np.array([omegas.real*27.2114, p_iter])
np.savetxt('h2_gw_bse_iter.omega.nonin.ave.txt', data.T)
def test_0040_bse_rpa_nao(self):
""" Compute polarization with RPA via 2-point non-local potentials (BSE solver) """
from timeit import default_timer as timer
dname = os.path.dirname(os.path.abspath(__file__))
bse = bse_iter(label='water', cd=dname, xc_code='RPA', verbosity=0)
omegas = np.linspace(0.0, 2.0, 150) + 1j * 0.01
#print(__name__, omegas.shape)
pxx = np.zeros(len(omegas))
for iw, omega in enumerate(omegas):
for ixyz in range(1):
dip = bse.dip_ab[ixyz]
vab = bse.apply_l(dip, omega)
pxx[iw] = pxx[iw] - (vab.imag * dip.reshape(-1)).sum()
data = np.array([omegas.real * 27.2114, pxx])
np.savetxt('water.bse_iter_rpa.omega.inter.pxx.txt',
data.T,
fmt=['%f', '%f'])
data_ref = np.loadtxt(dname +
'/water.bse_iter_rpa.omega.inter.pxx.txt-ref')
#print(' bse.l0_ncalls ', bse.l0_ncalls)
self.assertTrue(np.allclose(data_ref, data.T, rtol=1.0, atol=1e-05))
import unittest, numpy as np
from pyscf import gto, tddft, scf
from pyscf.nao import bse_iter
from pyscf.nao import polariz_inter_ave, polariz_nonin_ave
mol = gto.M( verbose = 0, atom = '''H 0 0 0; H 0.17 0.7 0.587''', basis = 'cc-pvdz',)
gto_mf = scf.RHF(mol)
gto_mf.kernel()
#print(gto_mf.mo_energy)
gto_td = tddft.TDDFT(gto_mf)
gto_td.nstates = 9
gto_td.singlet = True # False
gto_td.kernel()
nao_td = bse_iter(mf=gto_mf, gto=mol, verbosity=0)
class KnowValues(unittest.TestCase):
#def test_bse_iter_vs_tdhf_pyscf(self):
# """ Interacting case test """
# cdip = np.random.rand(nao_td.norbs,nao_td.norbs)+1j*np.random.rand(nao_td.norbs,nao_td.norbs)
# nao_td.apply_l0_exp(cdip, comega=0.2+1j*0.01)
def test_tddft_gto_vs_nao_inter(self):
""" Interacting case """
omegas = np.linspace(0.0,2.0,450)+1j*0.04
p_ave = -polariz_inter_ave(gto_mf, mol, gto_td, omegas).imag
data = np.array([omegas.real*27.2114, p_ave])
np.savetxt('hydrogen.tdhf.omega.inter.pav.txt', data.T, fmt=['%f','%f'])
p_iter = -nao_td.comp_polariz_inter_ave(omegas).imag
