def run_tddft_iter():
t1 = timer()
td = tddft_iter(label="siesta", iter_broadening=0.0035/Ha, xc_code='LDA,PZ', level=0, tddft_iter_tol=1e-3, tol_loc=1e-4, tol_biloc=1e-6)
t2 = timer()
print("time tddft_iter = ", t2-t1)
omegas = np.arange(2.0, 8.0, 2.5E-3)/Ha + 1j*td.eps
t3 = timer()
pxx = -td.comp_polariz_nonin_ave(omegas)
t4 = timer()
print("time chi0 = ", t4-t3)
data = np.zeros((omegas.shape[0], 3))
data[:, 0] = omegas.real*Ha
data[:, 1] = pxx.real
data[:, 2] = pxx.imag
np.savetxt('polarizability_nonin_siesta.avg.txt', data)
t5 = timer()
pxx = -td.comp_polariz_inter_ave(omegas)
t6 = timer()
print("time chi = ", t6-t5)
data = np.zeros((omegas.shape[0], 3))
data[:, 0] = omegas.real*Ha
data[:, 1] = pxx.real
data[:, 2] = pxx.imag
np.savetxt('polarizability_inter_siesta.avg.txt', data)
print("nb call:")
print("rf0_ncalls = {0}, matvec_ncalls ={1}".format(td.rf0_ncalls, td.matvec_ncalls))
t7 = timer()
print("total time = ", t7-t1)
def test_load_kernel(self):
data_ref_nonin = np.loadtxt(dname +
'/water.tddft_iter.omega.pxx.txt-ref')[:,
1]
data_ref_inter = np.loadtxt(
dname + '/water.tddft_iter.omega.inter.pxx.txt-ref')[:, 1]
for form in ["txt", "npy", "hdf5"]:
td = tddft_iter(label='water',
cd=dname,
iter_broadening=1e-2,
xc_code='RPA',
load_kernel=True,
kernel_fname="kernel." + form,
kernel_format=form,
kernel_path_hdf5="kernel_pack")
omegas = np.linspace(0.0, 2.0, 150) + 1j * td.eps
pxx = -td.comp_polariz_inter_xx(omegas).imag
data = np.array([omegas.real * 27.2114, pxx])
np.savetxt('water.tddft_iter_rpa.omega.inter.pxx.txt',
data.T,
fmt=['%f', '%f'])
self.assertTrue(
np.allclose(data_ref_inter, pxx, rtol=1.0, atol=1e-05))
def test_134_h2o_rhf_rpa_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.RHF(mol)
gto_mf.kernel()
nao_mf = tddft_iter(gto=mol, mf=gto_mf, tol_loc=1e-5, tol_biloc=1e-7, xc_code="RPA")
comega = np.arange(0.0, 2.0, 0.01) + 1j*0.03
pnonin = -nao_mf.comp_polariz_inter_ave(comega, verbosity=0).imag
data = np.array([comega.real*HARTREE2EV, pnonin])
np.savetxt('test_134_h2o_rhf_rpa_pb.txt', data.T, fmt=['%f','%f'])
data_ref = np.loadtxt('test_134_h2o_rhf_rpa_pb.txt-ref').T
self.assertTrue(np.allclose(data_ref, data, atol=1e-6, rtol=1e-3))
def test_tddft_gto_vs_nao_nonin(self):
""" Non-interacting case """
omegas = np.linspace(0.0,2.0,150)+1j*0.04
p_ave = -polariz_nonin_ave(gto_mf, mol, omegas).imag
data = np.array([omegas.real*27.2114, p_ave])
np.savetxt('hydrogen.tddft_lda.omega.nonin.pav.txt', data.T, fmt=['%f','%f'])
nao_td = tddft_iter(mf=gto_mf, gto=mol)
p_iter = -nao_td.comp_polariz_nonin_ave(omegas).imag
data = np.array([omegas.real*27.2114, p_iter])
np.savetxt('hydrogen.tddft_iter_lda.omega.nonin.pav.txt', data.T, fmt=['%f','%f'])
#print('nonin', abs(p_ave-p_iter).sum()/omegas.size)
self.assertTrue(abs(p_ave-p_iter).sum()/omegas.size<0.03)
def test_load_kernel(self):
data_ref_nonin = np.loadtxt(dname+'/water.tddft_iter.omega.pxx.txt-ref')[:, 1]
data_ref_inter = np.loadtxt(dname+'/water.tddft_iter.omega.inter.pxx.txt-ref')[:, 1]
for form in ["txt", "npy", "hdf5"]:
td = tddft_iter(label='water', cd=dname, iter_broadening=1e-2, xc_code='RPA', load_kernel=True, kernel_fname = "kernel." + form, kernel_format = form, kernel_path_hdf5="kernel_pack")
omegas = np.linspace(0.0,2.0,150)+1j*td.eps
pxx = -td.comp_polariz_inter_xx(omegas).imag
data = np.array([omegas.real*27.2114, pxx])
np.savetxt('water.tddft_iter_rpa.omega.inter.pxx.txt', data.T, fmt=['%f','%f'])
self.assertTrue(np.allclose(data_ref_inter, pxx, rtol=1.0, atol=1e-05))
def test_tddft_iter_lda(self):
""" Compute polarization with LDA TDDFT """
from timeit import default_timer as timer
dname = os.path.dirname(os.path.abspath(__file__))
td = tddft_iter(label='water', cd=dname, jcutoff=7, iter_broadening=1e-2, xc_code='LDA,PZ', level=0)
omegas = np.linspace(0.0,2.0,150)+1j*td.eps
pxx = -td.comp_polariz_inter_xx(omegas).imag
data = np.array([omegas.real*27.2114, pxx])
np.savetxt('water.tddft_iter_lda.omega.inter.pxx.txt', data.T, fmt=['%f','%f'])
data_ref = np.loadtxt(dname+'/water.tddft_iter_lda.omega.inter.pxx.txt-ref')
#print(' td.rf0_ncalls ', td.rf0_ncalls)
#print(' td.matvec_ncalls ', td.matvec_ncalls)
self.assertTrue(np.allclose(data_ref,data.T, rtol=1.0, atol=1e-05))
def test_143_h2b_uks_rpa_pb(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=3)
gto_mf = dft.UKS(mol)
gto_mf.kernel()
nao_mf = tddft_iter(gto=mol, mf=gto_mf, tol_loc=1e-5, tol_biloc=1e-7, xc_code='RPA')
comega = np.arange(0.0, 2.0, 0.01) + 1j*0.03
polave = -nao_mf.polariz_inter_ave(comega, verbosity=0).imag
data = np.array([comega.real*HARTREE2EV, polave])
np.savetxt('test_143_h2b_uks_rpa_pb.txt', data.T, fmt=['%f','%f'])
data_ref = np.loadtxt('test_143_h2b_uks_rpa_pb.txt-ref').T
self.assertTrue(np.allclose(data_ref, data, atol=1e-6, rtol=1e-3))
def run_tddft_iter(calculator, label, freq):
from pyscf.nao import tddft_iter
td = tddft_iter(gpaw=calculator, iter_broadening=1e-2)
omegas = np.linspace(freq[0], freq[freq.shape[0]-1], freq.shape[0]) + 1j*td.eps
pxx_nonin = np.zeros(omegas.shape[0], dtype=float)
pxx_inter = np.zeros(omegas.shape[0], dtype=float)
vext = np.transpose(td.moms1)
for iomega,omega in enumerate(omegas):
pxx_nonin[iomega] = -np.dot(td.apply_rf0(vext[0,:], omega), vext[0,:]).imag
pxx_inter = td.comp_polariz_inter_xx(omegas).imag
return pxx_nonin, pxx_inter
def test_tddft_gto_vs_nao_nonin(self):
""" Non-interacting case """
omegas = np.linspace(0.0, 2.0, 150) + 1j * 0.04
p_ave = -polariz_nonin_ave(gto_mf, mol, omegas).imag
data = np.array([omegas.real * 27.2114, p_ave])
np.savetxt('hydrogen.tddft_lda.omega.nonin.pav.txt',
data.T,
fmt=['%f', '%f'])
nao_td = tddft_iter(mf=gto_mf, gto=mol)
p_iter = -nao_td.comp_polariz_nonin_ave(omegas).imag
data = np.array([omegas.real * 27.2114, p_iter])
np.savetxt('hydrogen.tddft_iter_lda.omega.nonin.pav.txt',
data.T,
fmt=['%f', '%f'])
#print('nonin', abs(p_ave-p_iter).sum()/omegas.size)
self.assertTrue(abs(p_ave - p_iter).sum() / omegas.size < 0.03)
def run_tddft_iter(calculator, label, freq):
from pyscf.nao import tddft_iter
td = tddft_iter(gpaw=calculator, iter_broadening=1e-2)
omegas = np.linspace(freq[0], freq[freq.shape[0] - 1],
freq.shape[0]) + 1j * td.eps
pxx_nonin = np.zeros(omegas.shape[0], dtype=float)
pxx_inter = np.zeros(omegas.shape[0], dtype=float)
vext = np.transpose(td.moms1)
for iomega, omega in enumerate(omegas):
pxx_nonin[iomega] = -np.dot(td.apply_rf0(vext[0, :], omega),
vext[0, :]).imag
pxx_inter = td.comp_polariz_inter_xx(omegas).imag
return pxx_nonin, pxx_inter
def test_qchem_irf(self):
""" Test """
gto_hf = dft.RKS(mol)
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()
nao_td = tddft_iter(mf=gto_hf, gto=mol, xc_code='RPA')
eps = 0.02
omegas = np.arange(0.0,2.0,eps/2.0)+1j*eps
p_iter = -nao_td.comp_polariz_inter_ave(omegas).imag
data = np.array([omegas.real*27.2114, p_iter])
np.savetxt('NH.tddft_iter_rpa.omega.inter.pav.txt', data.T, fmt=['%f','%f'])
np.set_printoptions(linewidth=180)
def test_tddft_iter_lda(self):
""" Compute polarization with LDA TDDFT """
from timeit import default_timer as timer
dname = os.path.dirname(os.path.abspath(__file__))
td = tddft_iter(label='water',
cd=dname,
jcutoff=7,
iter_broadening=1e-2,
xc_code='LDA,PZ',
level=0)
omegas = np.linspace(0.0, 2.0, 150) + 1j * td.eps
pxx = -td.comp_polariz_inter_xx(omegas).imag
data = np.array([omegas.real * 27.2114, pxx])
np.savetxt('water.tddft_iter_lda.omega.inter.pxx.txt',
data.T,
fmt=['%f', '%f'])
data_ref = np.loadtxt(dname +
'/water.tddft_iter_lda.omega.inter.pxx.txt-ref')
#print(' td.rf0_ncalls ', td.rf0_ncalls)
#print(' td.matvec_ncalls ', td.matvec_ncalls)
self.assertTrue(np.allclose(data_ref, data.T, rtol=1.0, atol=1e-05))
def test_155_tddft_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.UKS(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_0155_tddft_h2b_uks_nonin_pyscf.txt',
data.T,
fmt=['%f', '%f'])
data_ref = np.loadtxt('test_0155_tddft_h2b_uks_nonin_pyscf.txt-ref').T
self.assertTrue(np.allclose(data_ref, data, atol=1e-6, rtol=1e-3))
nao_td = tddft_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_0155_tddft_h2b_uks_nonin_matelem.txt',
data.T,
fmt=['%f', '%f'])
data_ref = np.loadtxt(
'test_0155_tddft_h2b_uks_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_0155_tddft_h2b_uks_nonin_nao.txt',
data.T,
fmt=['%f', '%f'])
data_ref = np.loadtxt('test_0155_tddft_h2b_uks_nonin_nao.txt-ref').T
self.assertTrue(np.allclose(data_ref, data, atol=1e-6, rtol=1e-3))
def test_qchem_irf(self):
""" Test """
gto_hf = dft.RKS(mol)
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()
nao_td = tddft_iter(mf=gto_hf, gto=mol, xc_code='RPA')
eps = 0.02
omegas = np.arange(0.0, 2.0, eps / 2.0) + 1j * eps
p_iter = -nao_td.comp_polariz_inter_ave(omegas).imag
data = np.array([omegas.real * 27.2114, p_iter])
np.savetxt('NH.tddft_iter_rpa.omega.inter.pav.txt',
data.T,
fmt=['%f', '%f'])
np.set_printoptions(linewidth=180)
mol = gto.M(
verbose=1,
atom='''
H 0 0 0
H 0.17 0.7 0.587''',
basis='cc-pvdz',
)
gto_mf = scf.RKS(mol)
gto_mf.kernel()
gto_td = tddft.TDDFT(gto_mf)
gto_td.nstates = 9
gto_td.kernel()
nao_td = tddft_iter(mf=gto_mf, gto=mol)
class KnowValues(unittest.TestCase):
def test_tddft_gto_vs_nao_inter(self):
""" Interacting case """
omegas = np.linspace(0.0, 2.0, 150) + 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.tddft_lda.omega.inter.pav.txt',
data.T,
fmt=['%f', '%f'])
p_iter = -nao_td.comp_polariz_inter_ave(omegas).imag
data = np.array([omegas.real * 27.2114, p_iter])
np.savetxt('hydrogen.tddft_iter_lda.omega.inter.pav.txt',
data.T,
# 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 tddft_iter
dname = os.path.dirname(os.path.abspath(__file__))
td = tddft_iter(label='water', cd=dname, jcutoff=7, iter_broadening=1e-2, xc_code='RPA')
class KnowValues(unittest.TestCase):
def test_non_inter_polariz(self):
""" This is non-interacting polarizability TDDFT with SIESTA starting point """
omegas = np.linspace(0.0,2.0,500)+1j*td.eps
pxx = -td.comp_polariz_nonin_xx(omegas).imag
#pxx = np.zeros_like(omegas)
#vext = np.transpose(td.moms1)
#for iomega,omega in enumerate(omegas): pxx[iomega] = -np.dot(td.apply_rf0(vext[0,:], omega), vext[0,:]).imag
data = np.array([27.2114*omegas.real, pxx])
data_ref = np.loadtxt(dname+'/water.tddft_iter.omega.pxx.txt-ref')
self.assertTrue(np.allclose(data_ref,data.T, rtol=1.0, atol=1e-05))
#np.savetxt('water.tddft_iter.omega.nonin.pxx.txt', data.T, fmt=['%f','%f'])
from __future__ import print_function, division
import os,unittest
from pyscf.nao import tddft_iter
from pyscf.nao.m_comp_spatial_distributions import spatial_distribution
import h5py
import numpy as np
dname = os.path.dirname(os.path.abspath(__file__))
Ha = 27.211386024367243
td = tddft_iter(label='water', iter_broadening=0.15/Ha, xc_code='LDA,PZ',
tol_loc=1e-4, tol_biloc=1e-6, cd=dname, verbosity=0)
class KnowValues(unittest.TestCase):
def test_tddft_iter_spatial(self):
""" Check the spatial density change distribution"""
self.assertTrue(hasattr(td, 'xocc'))
self.assertTrue(hasattr(td, 'xvrt'))
self.assertEqual(td.xocc[0].shape[0], 4)
self.assertEqual(td.xvrt[0].shape[0], 19)
# run TDDFT
omegas = h5py.File(dname+"/tddft_iter_output_water_ref.hdf5", "r")["polarizability/frequency"].value/Ha + 1j*td.eps
td.comp_dens_inter_along_Eext(omegas, Eext=np.array([1.0, 1.0, 1.0]))
np.save("density_change_pyscf.npy", td.dn)
np.save("frequency.npy", omegas.real)
np.save("pol_tensor.npy", td.p_mat)
ref = h5py.File(dname+"/tddft_iter_output_water_ref.hdf5", "r")["polarizability"]
pyscf = np.load("pol_tensor.npy")
from __future__ import print_function, division
import os, unittest, numpy as np
from pyscf.nao import tddft_iter
dname = os.path.dirname(os.path.abspath(__file__))
td = tddft_iter(label='water',
cd=dname,
jcutoff=7,
iter_broadening=1e-2,
xc_code='RPA',
telec=0.03)
class KnowValues(unittest.TestCase):
def test_non_inter_polariz(self):
""" This is non-interacting polarizability TDDFT with SIESTA starting point """
omegas = np.linspace(0.0, 2.0, 500) + 1j * td.eps
pave = -td.comp_polariz_nonin_ave(omegas).imag
data = np.array([27.2114 * omegas.real, pave])
np.savetxt('water.tddft_iter.telec-0.03.omega-nonin.pav.txt',
data.T,
fmt=['%f', '%f'])
data_ref = np.loadtxt(
dname + '/water.tddft_iter.telec-0.03.omega-nonin.pav.txt-ref')
self.assertTrue(np.allclose(data_ref, data.T, rtol=1.0, atol=1e-05))
def test_inter_polariz(self):
""" This is interacting polarizability with SIESTA starting point """
omegas = np.linspace(0.0, 2.0, 150) + 1j * td.eps
pxx = -td.comp_polariz_inter_ave(omegas).imag
data = np.array([omegas.real * 27.2114, pxx])
from __future__ import print_function, division
import os, unittest
from pyscf.nao import tddft_iter
dname = os.path.dirname(os.path.abspath(__file__))
td = tddft_iter(label='water', cd=dname)
try:
from pyscf.lib import misc
libnao_gpu = misc.load_library("libnao_gpu")
td_gpu = tddft_iter(label='water', cd=dname, GPU=True)
except:
td_gpu = None
class KnowValues(unittest.TestCase):
def test_tddft_iter(self):
""" This is iterative TDDFT with SIESTA starting point """
self.assertTrue(hasattr(td, 'xocc'))
self.assertTrue(hasattr(td, 'xvrt'))
self.assertTrue(
td.ksn2f.sum() ==
8.0) # water: O -- 6 electrons in the valence + H2 -- 2 electrons
self.assertEqual(td.xocc[0].shape[0], 4)
self.assertEqual(td.xvrt[0].shape[0], 19)
dn0 = td.apply_rf0(td.moms1[:, 0])
print(__name__, dn0.sum())
def test_tddft_iter_gpu(self):
""" Test GPU version """
if td_gpu is not None:
from __future__ import print_function, division
from pyscf.nao import tddft_iter
from pyscf.nao.m_x_zip import x_zip, ee2dos, ee_xx_oo2dos
import numpy as np
c = tddft_iter(label='siesta', force_gamma=True, gen_pb=False, dealloc_hsx=False)
eps = 0.01
vst, i2w,i2dos, m2e, ma2x = x_zip(c.mo_energy[0,0], c.mo_coeff[0,0,:,:,0], eps)
print(vst)
print(m2e.size)
np.savetxt('i2dos.txt', np.column_stack((i2w.real,i2dos.real)))
i2w,i2dos = ee2dos(c.mo_energy[0,0], eps)
np.savetxt('n2dos.txt', np.column_stack((i2w.real,i2dos.real)))
ab2o = c.hsx.s4_csr.toarray()
i2w,i2dos = ee_xx_oo2dos(m2e, ma2x, ab2o, eps=eps)
np.savetxt('m2dos.txt', np.column_stack((i2w.real,i2dos.real)))
from __future__ import print_function, division
from pyscf.nao import tddft_iter
from pyscf.nao.m_x_zip import x_zip, ee2dos, ee_xx_oo2dos
import numpy as np
c = tddft_iter(label='siesta',
force_gamma=True,
gen_pb=False,
dealloc_hsx=False)
eps = 0.01
vst, i2w, i2dos, m2e, ma2x = x_zip(c.mo_energy[0, 0], c.mo_coeff[0, 0, :, :,
0], eps)
print(vst)
print(m2e.size)
np.savetxt('i2dos.txt', np.column_stack((i2w.real, i2dos.real)))
i2w, i2dos = ee2dos(c.mo_energy[0, 0], eps)
np.savetxt('n2dos.txt', np.column_stack((i2w.real, i2dos.real)))
ab2o = c.hsx.s4_csr.toarray()
i2w, i2dos = ee_xx_oo2dos(m2e, ma2x, ab2o, eps=eps)
np.savetxt('m2dos.txt', np.column_stack((i2w.real, i2dos.real)))
def test_fxc(self): """ Compute TDDFT interaction kernel """ td = tddft_iter(label='water', cd=os.path.dirname(os.path.abspath(__file__))) fxc = td.comp_fxc_lil(xc_code='1.0*LDA,1.0*PZ', level=4)
from __future__ import print_function, division from pyscf.nao import tddft_iter from pyscf.nao.m_x_zip import x_zip, ee2dos, ee_xx_oo2dos import numpy as np c = tddft_iter(label='siesta', nr=128, jcutoff=7, force_gamma=True, gen_pb=True, dealloc_hsx=False, verbosity=1, xc_code='RPA', x_zip=True) #print(c.sm2e.shape) #print(c.sma2x[0].shape) print( c.comp_polariz_inter_ave( np.array([0.5+1j*0.01]) ) )
from __future__ import print_function, division
import os, unittest
from pyscf.nao import tddft_iter
from pyscf.nao.m_comp_spatial_distributions import spatial_distribution
import h5py
import numpy as np
dname = os.path.dirname(os.path.abspath(__file__))
Ha = 27.211386024367243
td = tddft_iter(label='water',
iter_broadening=0.15 / Ha,
xc_code='LDA,PZ',
tol_loc=1e-4,
tol_biloc=1e-6,
cd=dname,
verbosity=0)
class KnowValues(unittest.TestCase):
def test_tddft_iter_spatial(self):
""" Check the spatial density change distribution"""
self.assertTrue(hasattr(td, 'xocc'))
self.assertTrue(hasattr(td, 'xvrt'))
self.assertEqual(td.xocc[0].shape[0], 4)
self.assertEqual(td.xvrt[0].shape[0], 19)
# run TDDFT
omegas = h5py.File(
dname + "/tddft_iter_output_water_ref.hdf5",
"r")["polarizability/frequency"].value / Ha + 1j * td.eps
from __future__ import print_function, division
import os,unittest
from pyscf.nao import tddft_iter
dname = os.path.dirname(os.path.abspath(__file__))
td = tddft_iter(label='water', cd=dname)
try:
from pyscf.lib import misc
libnao_gpu = misc.load_library("libnao_gpu")
td_gpu = tddft_iter(label='water', cd=dname, GPU=True)
except:
td_gpu = None
class KnowValues(unittest.TestCase):
def test_tddft_iter(self):
""" This is iterative TDDFT with SIESTA starting point """
self.assertTrue(hasattr(td, 'xocc'))
self.assertTrue(hasattr(td, 'xvrt'))
self.assertTrue(td.ksn2f.sum()==8.0) # water: O -- 6 electrons in the valence + H2 -- 2 electrons
self.assertEqual(td.xocc[0].shape[0], 4)
self.assertEqual(td.xvrt[0].shape[0], 19)
dn0 = td.apply_rf0(td.moms1[:,0])
print(__name__, dn0.sum())
def test_tddft_iter_gpu(self):
""" Test GPU version """
if td_gpu is not None:
self.assertTrue(hasattr(td_gpu, 'xocc'))
self.assertTrue(hasattr(td_gpu, 'xvrt'))
def test_fxc(self):
""" Compute TDDFT interaction kernel """
td = tddft_iter(label='water',
cd=os.path.dirname(os.path.abspath(__file__)))
fxc = td.comp_fxc_lil(xc_code='1.0*LDA,1.0*PZ', level=4)
from __future__ import print_function, division
from pyscf.nao import tddft_iter
from pyscf.nao.m_x_zip import x_zip, ee2dos, ee_xx_oo2dos
import numpy as np
c = tddft_iter(label='siesta',
nr=128,
jcutoff=7,
force_gamma=True,
gen_pb=True,
dealloc_hsx=False,
verbosity=1,
xc_code='RPA',
x_zip=True)
#print(c.sm2e.shape)
#print(c.sma2x[0].shape)
print(c.comp_polariz_inter_ave(np.array([0.5 + 1j * 0.01])))
from pyscf import gto, tddft, scf
from pyscf.nao import tddft_iter
from pyscf.nao import polariz_inter_ave, polariz_nonin_ave
mol = gto.M( verbose = 1,
atom = '''
H 0 0 0
H 0.17 0.7 0.587''', basis = 'cc-pvdz',)
gto_mf = scf.RKS(mol)
gto_mf.kernel()
gto_td = tddft.TDDFT(gto_mf)
gto_td.nstates = 9
gto_td.kernel()
nao_td = tddft_iter(mf=gto_mf, gto=mol)
class KnowValues(unittest.TestCase):
def test_tddft_gto_vs_nao_inter(self):
""" Interacting case """
omegas = np.linspace(0.0,2.0,150)+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.tddft_lda.omega.inter.pav.txt', data.T, fmt=['%f','%f'])
p_iter = -nao_td.comp_polariz_inter_ave(omegas).imag
data = np.array([omegas.real*27.2114, p_iter])
np.savetxt('hydrogen.tddft_iter_lda.omega.inter.pav.txt', data.T, fmt=['%f','%f'])
#print('inter', abs(p_ave-p_iter).sum()/omegas.size)
self.assertTrue(abs(p_ave-p_iter).sum()/omegas.size<0.03)
