def test_0066_al_atom(self):
""" Spin-resolved case GW procedure. """
gw = gw_c(mf=gto_mf, gto=mol, verbosity=0, niter_max_ev=16, nocc=3, nvrt=3)
self.assertEqual(gw.nspin, 2)
gw.kernel_gw()
#gw.report()
np.savetxt('eigvals_g0w0_pyscf_rescf_al_0066.txt', gw.mo_energy_gw[0,:,:].T)
def test_rf0_ref(self):
""" This is GW """
mol = gto.M(
verbose=1,
atom='''H 0 0 0; H 0.17 0.7 0.587''',
basis='cc-pvdz',
)
gto_mf = scf.RHF(mol)
gto_mf.kernel()
gw = gw_c(mf=gto_mf, gto=mol)
ww = [0.0 + 1j * 4.0, 1.0 + 1j * 0.1, -2.0 - 1j * 0.1]
rf0_fm = gw.rf0_cmplx_vertex_ac(ww)
rf0_mv = np.zeros_like(rf0_fm)
vec = np.zeros((gw.nprod), dtype=gw.dtypeComplex)
for iw, w in enumerate(ww):
for mu in range(gw.nprod):
vec[:] = 0.0
vec[mu] = 1.0
rf0_mv[iw, mu, :] = gw.apply_rf0(vec, w)
#print(rf0_fm.shape, rf0_mv.shape)
#print('abs(rf0_fm-rf0_mv)', abs(rf0_fm-rf0_mv).sum()/rf0_fm.size)
#print(abs(rf0_fm[0,:,:]-rf0_mv[0,:,:]).sum())
#print(rf0_fm[0,:,:])
self.assertTrue(abs(rf0_fm - rf0_mv).sum() / rf0_fm.size < 1e-15)
def test_rescf(self):
""" reSCF then G0W0 """
fc = \
"""-1.176137582599898090e+00
-6.697973984258517310e-01
-5.155143130039178123e-01
-4.365448724088398791e-01
2.104535161143837596e-01
2.985738190760626187e-01
5.383631831528181699e-01
5.960427511708059622e-01
6.298425248864513160e-01
6.702150570679562547e-01
7.488635881500678160e-01
1.030485556414411974e+00
1.133596236538136015e+00
1.308430815822860804e+00
1.322564760433334374e+00
1.444841711461231304e+00
1.831867938363858750e+00
1.902393397937107045e+00
1.977107479006525059e+00
2.119748779125555149e+00
2.150570967014801216e+00
2.899024682518652973e+00
3.912773887375614823e+00 """
dname = os.path.dirname(os.path.abspath(__file__))
gw = gw_c(label='water', cd=dname, verbosity=0, nocc=8, nvrt=6, nocc_conv=4, nvrt_conv=4, rescf=True, tol_ia=1e-6)
gw.kernel_gw()
np.savetxt('eigvals_g0w0_pyscf_rescf_water_0061.txt', gw.mo_energy_gw.T)
for e,eref_str in zip(gw.mo_energy_gw[0,0,:],fc.splitlines()):
self.assertAlmostEqual(e,float(eref_str))
def test_si_ref(self):
""" This is GW """
mol = gto.M( verbose = 1, atom = '''H 0 0 0; H 0.17 0.7 0.587''', basis = 'cc-pvdz',)
gto_mf = scf.RHF(mol)
gto_mf.kernel()
gw = gw_c(mf=gto_mf, gto=mol)
ww = [0.0+1j*4.0, 1.0+1j*0.1, -2.0-1j*0.1]
si0_fm = gw.si_c(ww)
def test_0061_gw_rescf_siesta_s2_triplet(self):
""" reSCF then G0W0 """
dname = os.path.dirname(os.path.abspath(__file__)) + '/S2_triplet'
gw = gw_c(label='S2',
cd=dname,
verbosity=1,
rescf=True,
tol_ia=1e-6,
magnetization=2) #2 Unpaired electron
gw.kernel_gw()
def test_gw(self):
""" This is GW """
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)
gw = gw_c(mf=gto_mf, gto=mol, verbosity=0)
gw.kernel_gw()
self.assertAlmostEqual(gw.mo_energy_gw[0,0,0], -0.59709476270318296)
self.assertAlmostEqual(gw.mo_energy_gw[0,0,1], 0.19071318743971943)
def test_sf_gw_corr(self):
""" This is choice of wmin and wmax in GW """
mol = gto.M( verbose = 1, 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()
gw = gw_c(mf=gto_mf, gto=mol)
sn2eval_gw = np.copy(gw.ksn2e[0,:,gw.nn]).T
gw_corr_int = gw.gw_corr_int(sn2eval_gw)
for c,cref in zip(gw_corr_int[0], [ -4.16459719e-02, -4.79778564e-03,-3.26848826e-03,-4.06138735e-05,
-5.13947211e-03, -5.13947211e-03, 8.42977051e-03]):
self.assertAlmostEqual(c[0], cref)
def test_sf_gw_res_corr(self):
""" This is choice of wmin and wmax in GW """
mol = gto.M( verbose = 1, atom = '''H 0 0 0; H 0.17 0.7 0.587''', basis = 'cc-pvdz',)
gto_mf = scf.RHF(mol)
gto_mf.kernel()
gw = gw_c(mf=gto_mf, gto=mol, tol_ia=1e-6)
sn2eval_gw = [np.copy(gw.ksn2e[0,s,nn]) for s,nn in enumerate(gw.nn) ]
gw_corr_res = gw.gw_corr_res(sn2eval_gw)
fc = """0.03105265 -0.00339984 -0.01294826 -0.06934852 -0.03335821 -0.03335821 0.46324024"""
for e,eref_str in zip(gw_corr_res[0],fc.split(' ')):
self.assertAlmostEqual(e,float(eref_str),7)
def test_o2_gw_0087(self): from pyscf.nao.m_fermi_dirac import fermi_dirac_occupations """ Spin-resolved case GW procedure. """ #print(__name__, dir(gto_mf_uhf)) gw = gw_c(mf=gto_mf_uhf, gto=mol, verbosity=0, niter_max_ev=6) print(__name__, 'nfermi =', gw.nfermi) print(__name__, 'e_tot =', e_tot) self.assertEqual(gw.nspin, 2) gw.kernel_gw() print(gw.mo_energy) print(gw.mo_energy_gw) print(gw.ksn2f)
def test_o2_gw_0087(self):
from pyscf.nao.m_fermi_dirac import fermi_dirac_occupations
""" Spin-resolved case GW procedure. """
#print(__name__, dir(gto_mf_uhf))
gw = gw_c(mf=gto_mf_uhf, gto=mol, verbosity=0, niter_max_ev=6)
print(__name__, 'nfermi =', gw.nfermi)
print(__name__, 'e_tot =', e_tot)
self.assertEqual(gw.nspin, 2)
gw.kernel_gw()
print(gw.mo_energy)
print(gw.mo_energy_gw)
print(gw.ksn2f)
def test_gw(self):
""" This is GW """
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)
gw = gw_c(mf=gto_mf, gto=mol, verbosity=0)
gw.kernel_gw()
self.assertAlmostEqual(gw.mo_energy_gw[0, 0, 0], -0.59709476270318296)
self.assertAlmostEqual(gw.mo_energy_gw[0, 0, 1], 0.19071318743971943)
def test_wmin_wmax(self): """ This is choice of wmin and wmax in GW """ mol = gto.M( verbose = 1, atom = '''H 0 0 0; H 0.17 0.7 0.587''', basis = 'cc-pvdz',) gto_mf = scf.RHF(mol) gto_mf.kernel() gw = gw_c(mf=gto_mf, gto=mol, tol_ia=1e-3) self.assertEqual(gw.nocc, 1) self.assertEqual(gw.nvrt, 6) self.assertEqual(gw.start_st, 0) self.assertEqual(gw.finish_st, 7) self.assertAlmostEqual(gw.wmin_ia, 0.010963536607965261) self.assertAlmostEqual(gw.wmax_ia, 10.396997096859502) self.assertAlmostEqual(gw.ww_ia.sum(), 60.588528092301765) self.assertAlmostEqual(gw.tt_ia.sum(), 57.489242777049725)
def test_0068_F_atom(self):
""" Spin-resolved case GW procedure. """
gw = gw_c(mf=gto_mf,
gto=mol,
verbosity=0,
niter_max_ev=16,
rescf=True,
kmat_algo='dp_vertex_loops_sm')
self.assertEqual(gw.nspin, 2)
gw.kernel_gw()
#gw.report()
np.savetxt('eigvals_gw_pyscf_f_0068.txt', gw.mo_energy_gw[0, :, :].T)
ev_ref = np.loadtxt('eigvals_gw_pyscf_f_0068.txt-ref').T
for n2e, n2r in zip(gw.mo_energy_gw[0], ev_ref):
for e, r in zip(n2e, n2r):
self.assertAlmostEqual(e, r)
def test_sf_iter(self):
""" This compares matrix element of W calculated by G0W0 and G0W0_iter """
mol = gto.M(atom='''C 0.0, 0.0, -0.611046 ; N 0.0, 0.0, 0.52375''',
basis='ccpvdz',
spin=1)
gto_mf = scf.UHF(mol)
gto_mf.kernel()
gw = gw_c(mf=gto_mf, gto=mol, verbosity=0, niter_max_ev=20)
gwi = gw_iter(mf=gto_mf, gto=mol, verbosity=0, niter_max_ev=20)
sf = gw.get_snmw2sf()
sf_it = gwi.get_snmw2sf_iter()
self.assertEqual(len(sf), len(sf_it))
self.assertEqual(sf[0].shape, sf_it[0].shape)
self.assertTrue(np.allclose(sf, sf_it, atol=gwi.gw_iter_tol))
def test_0089_he_atom(self):
""" Spin-resolved case GW procedure. """
gw = gw_c(mf=gto_mf,
gto=mol,
verbosity=0,
niter_max_ev=16,
kmat_timing=0.0,
kmat_algo='sm0_sum')
self.assertEqual(gw.nspin, 2)
gw.kernel_gw()
#if gw.kmat_timing is not None: print('gw.kmat_timing', gw.kmat_timing)
#gw.report()
np.savetxt('eigvals_gw_pyscf_he_0067.txt', gw.mo_energy_gw[0, :, :].T)
ev_ref = np.loadtxt('eigvals_gw_pyscf_he_0067.txt-ref').T
for n2e, n2r in zip(gw.mo_energy_gw[0], ev_ref):
for e, r in zip(n2e, n2r):
self.assertAlmostEqual(e, r)
def test_o2_gw_0087(self):
from io import StringIO
""" Spin-resolved case GW procedure. """
#print(__name__, dir(gto_mf_uhf))
gw = gw_c(mf=gto_mf_uhf, gto=mol, verbosity=0, niter_max_ev=6, jcutoff=12)
#print(__name__, 'nfermi =', gw.nfermi)
#print(__name__, 'e_tot =', e_tot)
self.assertEqual(gw.nspin, 2)
gw.kernel_gw()
#gw.report()
np.savetxt('eigvals_g0w0_pyscf_rescf_o2_0087.txt', gw.mo_energy_gw[0,:,:].T)
reflines = u"""-2.066794262507180235e+01 -2.059606842160618001e+01
-2.066739073401323168e+01 -2.026688493419162995e+01
-1.597844973588707695e+00 -1.404839916644314624e+00
-1.065759004553683331e+00 -9.223326834974986399e-01
-7.216185233670470156e-01 -6.604156965786966982e-01
-7.216185233670456833e-01 -5.819504613421641048e-01
-7.162888896288145402e-01 -5.819504613421628836e-01
-4.863444705681586600e-01 6.572791437724267993e-02
-4.863444705681552738e-01 6.572791437724459507e-02
3.374986529927169188e-01 3.989268256149947622e-01
9.723803394644109366e-01 9.945702181997964075e-01
1.012560504993975208e+00 1.085328723165654985e+00
1.012560504993977428e+00 1.085328723165656539e+00
1.097687223995805983e+00 1.116946344532482316e+00
1.110895503965524833e+00 1.221318278807398849e+00
1.120550633372836780e+00 1.221318278807399516e+00
1.274502871852798203e+00 1.289100602949988517e+00
1.871514450003718633e+00 1.907845159479740982e+00
2.323558750328121203e+00 2.380030399530845386e+00
2.323558750328121203e+00 2.380030399530846719e+00
2.594057749622432407e+00 2.699072541242792500e+00
2.594057749622432407e+00 2.699072541242792944e+00
2.863151521343340722e+00 2.996390061519241144e+00
2.863151521343342942e+00 2.996390061519242476e+00
2.986289867696291900e+00 3.043597277843169024e+00
3.519722767487217574e+00 3.582380444764414751e+00
3.519722767487221127e+00 3.582380444764418304e+00
4.112903441748526845e+00 4.146312536608574462e+00
""" #u unicodes the string in python 2.7
eeref = np.loadtxt(StringIO(reflines)).T
for e1r,e2r, e1,e2 in zip(eeref[0], eeref[1], gw.mo_energy_gw[0,0,:], gw.mo_energy_gw[0,1,:]):
#print(e1r,e1,e2r,e2)
self.assertAlmostEqual(float(e1r), e1)
self.assertAlmostEqual(float(e2r), e2)
def test_wmin_wmax(self):
""" This is choice of wmin and wmax in GW """
mol = gto.M(
verbose=1,
atom='''H 0 0 0; H 0.17 0.7 0.587''',
basis='cc-pvdz',
)
gto_mf = scf.RHF(mol)
gto_mf.kernel()
gw = gw_c(mf=gto_mf, gto=mol, tol_ia=1e-3)
self.assertEqual(gw.nocc, 1)
self.assertEqual(gw.nvrt, 6)
self.assertEqual(gw.start_st, 0)
self.assertEqual(gw.finish_st, 7)
self.assertAlmostEqual(gw.wmin_ia, 0.010963536607965261)
self.assertAlmostEqual(gw.wmax_ia, 10.396997096859502)
self.assertAlmostEqual(gw.ww_ia.sum(), 60.588528092301765)
self.assertAlmostEqual(gw.tt_ia.sum(), 57.489242777049725)
def test_sf_gw_res_corr(self):
""" This is choice of wmin and wmax in GW """
mol = gto.M(
verbose=1,
atom='''H 0 0 0; H 0.17 0.7 0.587''',
basis='cc-pvdz',
)
gto_mf = scf.RHF(mol)
gto_mf.kernel()
gw = gw_c(mf=gto_mf, gto=mol, tol_ia=1e-6)
sn2eval_gw = [
np.copy(gw.ksn2e[0, s, nn]) for s, nn in enumerate(gw.nn)
]
gw_corr_res = gw.gw_corr_res(sn2eval_gw)
fc = """0.03105265 -0.00339984 -0.01294826 -0.06934852 -0.03335821 -0.03335821 0.46324024"""
for e, eref_str in zip(gw_corr_res[0], fc.split(' ')):
self.assertAlmostEqual(e, float(eref_str), 7)
def test_beh_gw_0088(self):
from pyscf.nao.m_fermi_dirac import fermi_dirac_occupations
""" Spin-resolved case GW procedure. """
#print(__name__, dir(gto_mf_uhf))
gw = gw_c(mf=gto_mf_uhf,
gto=mol,
verbosity=0,
niter_max_ev=8,
pb_algorithm='pp')
self.assertEqual(gw.nspin, 2)
#print(__name__, 'nfermi =', gw.nfermi)
#print(__name__, 'e_tot =', e_tot)
gw.kernel_gw()
#gw.report()
self.assertAlmostEqual(gw.mo_energy_gw[0, 0, 2] * 27.2114,
-8.4558357834412305)
def test_0090_h_atom(self):
""" Spin-resolved case GW procedure. """
return
gw = gw_c(mf=gto_mf,
gto=mol,
verbosity=2,
niter_max_ev=16,
kmat_algo='dp_vertex_loops_sm')
#nao_rdm = gw.make_rdm1()
#print(__name__, (gw.get_hcore()*nao_rdm).sum())
#print((gw.get_j()*nao_rdm).sum())
#print((gw.get_k()*nao_rdm).sum())
self.assertEqual(gw.nspin, 1)
gw.kernel_gw()
gw.report()
np.savetxt('eigvals_g0w0_pyscf_rescf_h_0090.txt',
gw.mo_energy_gw[0, :, :].T)
def test_sf_gw_corr(self):
""" This is choice of wmin and wmax in GW """
mol = gto.M(
verbose=1,
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()
gw = gw_c(mf=gto_mf, gto=mol)
sn2eval_gw = np.copy(gw.ksn2e[0, :, gw.nn]).T
gw_corr_int = gw.gw_corr_int(sn2eval_gw)
for c, cref in zip(gw_corr_int[0], [
-4.16459719e-02, -4.79778564e-03, -3.26848826e-03,
-4.06138735e-05, -5.13947211e-03, -5.13947211e-03,
8.42977051e-03
]):
self.assertAlmostEqual(c[0], cref)
def test_clo_gw_0089(self):
""" Spin-resolved case GW procedure. By using frozen_core convergence has been reached"""
gw = gw_c(
mf=gto_mf_UHF,
gto=mol,
verbosity=1,
niter_max_ev=20,
frozen_core=30
) #Frozen core is defined by True, False or a number(N) which corrects state index in a range btween N-fermi and N+fermi
gw.kernel_gw()
gw.report()
self.assertEqual(gw.nspin, 2)
self.assertAlmostEqual(gw.mo_energy_gw[0, 0, 2], -10.580537488540639)
sf = gw.get_snmw2sf()
self.assertEqual(len(sf), 2) #without fz 2
self.assertEqual(len(sf[0]), 18) #without fz 12
self.assertEqual(sf[0].shape, (18, 68, 32)) #without fz (12,68,32)
def test_rescf(self):
""" Hartree-Fock than G0W0 N2 example is marked with level-ordering change """
dname = os.path.dirname(os.path.abspath(__file__))
gw = gw_c(label='n2',
cd=dname,
verbosity=0,
jcutoff=9,
nff_ia=64,
tol_ia=1e-6,
rescf=True)
gw.kernel_gw()
gw.report()
#np.savetxt('eigvals_g0w0_pyscf_rescf_n2_0062.txt', gw.mo_energy_gw.T)
fc = """-1.294910390463269723e+00
-6.914426700260764003e-01
-5.800631098408213226e-01
-5.800630912944181317e-01
-5.488682018442180288e-01
1.831305221095872460e-01
1.831305925807518165e-01
7.003698201553041347e-01
7.609521815330196892e-01
7.953706485575250396e-01
7.953707042048162590e-01
9.385062725430328712e-01
9.553819617686154508e-01
9.557372926158315130e-01
9.769254942961748123e-01
9.769258344753622980e-01
1.033749364514201741e+00
1.323622829437763881e+00
1.323622831800760569e+00
1.631897154460114852e+00
1.632680402343911652e+00
1.657952682599951544e+00
2.729770515636606998e+00
3.002491147471110899e+00
3.002491923857071310e+00
3.191379493098387865e+00
"""
for e, eref_str in zip(gw.mo_energy_gw[0, 0, :], fc.splitlines()):
self.assertAlmostEqual(e, float(eref_str))
def test_rf0_ref(self):
""" This is GW """
mol = gto.M( verbose = 1, atom = '''H 0 0 0; H 0.17 0.7 0.587''', basis = 'cc-pvdz',)
gto_mf = scf.RHF(mol)
gto_mf.kernel()
gw = gw_c(mf=gto_mf, gto=mol)
ww = [0.0+1j*4.0, 1.0+1j*0.1, -2.0-1j*0.1]
rf0_fm = gw.rf0_cmplx_vertex_ac(ww)
rf0_mv = np.zeros_like(rf0_fm)
vec = np.zeros((gw.nprod), dtype=gw.dtypeComplex)
for iw,w in enumerate(ww):
for mu in range(gw.nprod):
vec[:] = 0.0; vec[mu] = 1.0
rf0_mv[iw, mu,:] = gw.apply_rf0(vec, w)
#print(rf0_fm.shape, rf0_mv.shape)
#print('abs(rf0_fm-rf0_mv)', abs(rf0_fm-rf0_mv).sum()/rf0_fm.size)
#print(abs(rf0_fm[0,:,:]-rf0_mv[0,:,:]).sum())
#print(rf0_fm[0,:,:])
self.assertTrue(abs(rf0_fm-rf0_mv).sum()/rf0_fm.size<1e-15)
def test_mn_gw_0086(self):
from pyscf.nao.m_fermi_dirac import fermi_dirac_occupations
""" Spin-resolved case GW procedure. """
#print(__name__, dir(gto_mf_uhf))
gw = gw_c(mf=gto_mf_uhf, gto=mol, verbosity=0)
self.assertEqual(gw.nspin, 2)
for i, (a, b) in enumerate(
zip(sigma_gw_c.T * HARTREE2EV, self.mo_occ[0].T)):
if (i == self.nfermi[0] or i == self.nfermi[1]):
print('-' * 60)
print(' %3d %16.6f %3d | %13.6f %3d' %
(i, a[0], b[0], a[1], b[1]))
#
# Example of reporting expectation values of mean-field calculations.
#
if __name__ == '__main__':
import numpy as np
from pyscf import gto, scf
from pyscf.nao import gw as gw_c
HARTREE2EV = 27.2114
mol = gto.M(verbose=0,
atom='O 0.0, 0.0, 0.622978 ; O 0.0, 0.0, -0.622978',
basis='cc-pvdz',
spin=2,
charge=0)
gto_mf = scf.UHF(mol)
gto_mf.kernel()
gw = gw_c(mf=gto_mf,
gto=mol,
verbosity=3,
niter_max_ev=1,
kmat_algo='sm0_sum')
#gw.report_mf() #prints the energy levels of mean-field components
gw.report() #gives G0W0 spectra
# Example of plotting DOS calculated by GW calculation.
#
if __name__ == '__main__':
import numpy as np
import matplotlib.pyplot as plt
from pyscf import gto, scf
from pyscf.nao import gw as gw_c
mol = gto.M(verbose=0,
atom='''C 0.0, 0.0, -0.611046 ; N 0.0, 0.0, 0.523753''',
basis='cc-pvdz',
spin=1,
charge=0)
gto_mf_UHF = scf.UHF(mol)
gto_mf_UHF.kernel()
gw = gw_c(mf=gto_mf_UHF, gto=mol, verbosity=1, niter_max_ev=20)
omegas = np.arange(-1.0, 1.0, 0.005) + 1j * 0.01
dos = lsoa_dos(mf=gw, zomegas=omegas)
pdos = pdos(mf=gw, zomegas=omegas)
data = np.zeros((pdos.shape[0] + 2, pdos.shape[1]))
data[0, :] = omegas.real * 27.2114
data[1, :] = dos.clip(min=0)
data[2:, :] = pdos.clip(min=0)
np.savetxt(
'dos.dat',
data.T,
fmt='%14.6f',
header=
' Energy(eV)\t Total DOS\t s_state\t p_state\t d_state')
#plotting DOS and PDOS
from pyscf.nao import gw as gw_c
import os
dname = os.getcwd()
gw = gw_c(label='S2',
cd=dname,
verbosity=3,
niter_max_ev=70,
rescf=True,
magnetization=2)
gw.kernel_gw()
gw.report()
def test_mn_gw_0086(self): from pyscf.nao.m_fermi_dirac import fermi_dirac_occupations """ Spin-resolved case GW procedure. """ #print(__name__, dir(gto_mf_uhf)) gw = gw_c(mf=gto_mf_uhf, gto=mol, verbosity=0) self.assertEqual(gw.nspin, 2)
def test_water_si_wgth(self):
""" This is for initializing with SIESTA radial orbitals """
from pyscf.nao import gw as gw_c
from pyscf.nao import mf as mf_c
from pyscf.nao.m_x_zip import detect_maxima
from pyscf.nao.m_lorentzian import overlap, lorentzian, overlap_imag, overlap_real
from pyscf.nao.m_sf2f_rf import sf2f_rf
import numpy as np
import os
from numpy import arange, einsum, array, linalg, savetxt, column_stack, conj
from scipy.integrate import simps
dname = os.path.dirname(os.path.abspath(__file__))
mf = gw_c(label='water', cd=dname, verbosity=0, nocc=8, nvrt=6, rescf=False, tol_ia=1e-9)
#gw.kernel_gw()
weps = 0.3
wmax = 1.1*(mf.mo_energy[0,0,-1]-mf.mo_energy[0,0,0])
ww = arange(0.0, wmax, weps/3.0)+1j*weps
si0 = mf.si_c(ww)
hk_inv = linalg.inv(mf.hkernel_den)
print(__name__, si0.shape, hk_inv.shape)
si0_dens = -einsum('wpq,pq->w', si0, hk_inv).imag
si0_dens_re = einsum('wpq,pq->w', si0, hk_inv).real
savetxt('w2scr_int.txt', column_stack((ww.real, si0_dens)))
savetxt('w2scr_int_re.txt', column_stack((ww.real, si0_dens_re)))
wwmx = list(detect_maxima(ww, si0_dens))
print('nmax', len(wwmx))
dww = ww[1].real-ww[0].real
# Method 1
sf_si0 = np.zeros((len(wwmx), mf.nprod, mf.nprod))
for j,wmx in enumerate(wwmx): sf_si0[j] = -si0[np.argmin(abs(ww.real - wmx))].imag/np.pi
# Method 2, using imaginary part
sf_si0 = np.zeros((len(wwmx), mf.nprod, mf.nprod))
for j,wmx in enumerate(wwmx):
for i,fw in enumerate(ww.real):
sf_si0[j] += si0[i].imag*dww*lorentzian(fw, wmx, weps).imag
loi = overlap_imag(wwmx, weps)
iloi = np.linalg.inv(loi)
sf_si0 = einsum('fg,gab->fab', iloi,sf_si0)
## Method 3, using real part
#re_si0 = np.zeros((len(wwmx), mf.nprod, mf.nprod))
#for j,wmx in enumerate(wwmx):
#for i,fw in enumerate(ww.real):
#re_si0[j] += si0[i].real*dww*lorentzian(fw, wmx, weps).real
#lor = overlap_real(wwmx, weps)
#ilor = np.linalg.inv(lor)
#sf_si0 = einsum('fg,gab->fab', ilor,re_si0)
ivec = 0
for i,sf in enumerate(sf_si0):
ee,xx = np.linalg.eigh(sf)
sf_si0[i] = 0.0;
for e,x in zip(ee,xx.T):
if e>0.01:
sf_si0[i] += np.outer(x*e, x)
ivec += 1
print('nvecs', ivec)
si0_recon = sf2f_rf(ww.real, weps, wwmx, sf_si0)
si0_dens_recon = -einsum('wpq,pq->w', si0_recon, hk_inv).imag
si0_dens_recon_re = einsum('wpq,pq->w', si0_recon, hk_inv).real
savetxt('w2scr_int_recon.txt', column_stack((ww.real, si0_dens_recon)))
savetxt('w2scr_int_recon_re.txt', column_stack((ww.real, si0_dens_recon_re)))
