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_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_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_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_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'])
