def test_prdred_eval(self):
from pyscf.nao.m_prod_talman import prod_talman_c
from pyscf.nao.m_ao_eval_libnao import ao_eval_libnao as ao_eval
from pyscf.nao.m_csphar_talman_libnao import csphar_talman_libnao as csphar_jt
from pyscf.nao.m_siesta_ion_xml import siesta_ion_xml
from pyscf.nao import ao_log_c
from numpy import sqrt, zeros, array
import os
dname = os.path.dirname(os.path.abspath(__file__))
sp2ion = []
sp2ion.append(siesta_ion_xml(dname + '/O.ion.xml'))
aos = ao_log_c().init_ao_log_ion(sp2ion)
jmx = aos.jmx
pt = prod_talman_c(aos)
spa, spb = 0, 0
rav, rbv, rcv = array([0.0, 0.0, -1.0]), array([0.0, 0.0,
1.0]), zeros(3)
coord = np.array(
[0.4, 0.1, 0.22]
) # Point at which we will compute the expansion and the original product
ylma, ylmb, ylmc = csphar_jt(coord - rav, jmx), csphar_jt(
coord - rbv, jmx), csphar_jt(coord + rcv, pt.lbdmx)
rcs = sqrt(sum((coord + rcv)**2))
serr = 0.0
merr = 0.0
nval = 0
for la, phia in zip(aos.sp_mu2j[spa], aos.psi_log[spa]):
fa = pt.log_interp(phia, sqrt(sum((coord - rav)**2)))
for lb, phib in zip(aos.sp_mu2j[spb], aos.psi_log[spb]):
fb = pt.log_interp(phib, sqrt(sum((coord - rbv)**2)))
jtb, clbdtb, lbdtb = pt.prdred_terms(la, lb)
jtb, clbdtb, lbdtb, rhotb = pt.prdred_libnao(
phib, lb, rbv, phia, la, rav, rcv)
rhointerp = pt.log_interp(rhotb, rcs)
for ma in range(-la, la + 1):
aovala = ylma[la * (la + 1) + ma] * fa
for mb in range(-lb, lb + 1):
aovalb = ylmb[lb * (lb + 1) + mb] * fb
ffr, m = pt.prdred_further_scalar(
la, ma, lb, mb, rcv, jtb, clbdtb, lbdtb, rhointerp)
prdval = 0.0j
for j, fr in enumerate(ffr):
prdval = prdval + fr * ylmc[j * (j + 1) + m]
derr = abs(aovala * aovalb - prdval)
nval = nval + 1
serr = serr + derr
merr = max(merr, derr)
self.assertTrue(merr < 1.0e-05)
self.assertTrue(serr / nval < 1.0e-06)
def test_prdred(self):
""" """
from pyscf.nao import nao
sv = nao(gto=mol)
self.assertEqual(sv.sp2charge[0], 1)
pt = prod_talman_c(sv.ao_log)
jtb, clbdtb, lbdtb = pt.prdred_terms(2, 4)
self.assertEqual(len(jtb), 565)
self.assertEqual(pt.lbdmx, 14)
def test_prdred(self): """ """ from pyscf.nao import nao sv = nao(gto=mol) self.assertEqual(sv.sp2charge[0], 1) pt = prod_talman_c(sv.ao_log) jtb,clbdtb,lbdtb=pt.prdred_terms(2,4) self.assertEqual(len(jtb), 565) self.assertEqual(pt.lbdmx, 14)
def test_prdred(self):
""" """
from pyscf.nao import system_vars_c
from pyscf.nao.m_prod_talman import prod_talman_c
sv = system_vars_c().init_pyscf_gto(mol)
self.assertEqual(sv.sp2charge[0], 1)
pt = prod_talman_c(sv.ao_log)
jtb, clbdtb, lbdtb = pt.prdred_terms(2, 4)
self.assertEqual(len(jtb), 565)
self.assertEqual(pt.lbdmx, 14)
def test_prdred_eval(self):
from pyscf.nao.m_prod_talman import prod_talman_c
from pyscf.nao.m_ao_eval_libnao import ao_eval_libnao as ao_eval
from pyscf.nao.m_csphar_talman_libnao import csphar_talman_libnao as csphar_jt
from pyscf.nao.m_siesta_ion_xml import siesta_ion_xml
from pyscf.nao import ao_log_c
from numpy import sqrt, zeros, array
import os
dname = os.path.dirname(os.path.abspath(__file__))
sp2ion = []
sp2ion.append(siesta_ion_xml(dname+'/O.ion.xml'))
aos = ao_log_c().init_ao_log_ion(sp2ion)
jmx = aos.jmx
pt = prod_talman_c(aos)
spa,spb=0,0
rav,rbv,rcv = array([0.0,0.0,-1.0]),array([0.0,0.0,1.0]), zeros(3)
coord = np.array([0.4, 0.1, 0.22]) # Point at which we will compute the expansion and the original product
ylma,ylmb,ylmc = csphar_jt(coord-rav, jmx), csphar_jt(coord-rbv, jmx),csphar_jt(coord+rcv, pt.lbdmx)
rcs = sqrt(sum((coord+rcv)**2))
serr = 0.0
merr = 0.0
nval = 0
for la,phia in zip(aos.sp_mu2j[spa], aos.psi_log[spa]):
fa = pt.log_interp(phia, sqrt(sum((coord-rav)**2)))
for lb,phib in zip(aos.sp_mu2j[spb], aos.psi_log[spb]):
fb = pt.log_interp(phib, sqrt(sum((coord-rbv)**2)))
jtb,clbdtb,lbdtb=pt.prdred_terms(la,lb)
jtb,clbdtb,lbdtb,rhotb = pt.prdred_libnao(phib,lb,rbv,phia,la,rav,rcv)
rhointerp = pt.log_interp(rhotb, rcs)
for ma in range(-la,la+1):
aovala = ylma[la*(la+1)+ma]*fa
for mb in range(-lb,lb+1):
aovalb = ylmb[lb*(lb+1)+mb]*fb
ffr,m = pt.prdred_further_scalar(la,ma,lb,mb,rcv,jtb,clbdtb,lbdtb,rhointerp)
prdval = 0.0j
for j,fr in enumerate(ffr): prdval = prdval + fr*ylmc[j*(j+1)+m]
derr = abs(aovala*aovalb-prdval)
nval = nval + 1
serr = serr + derr
merr = max(merr, derr)
self.assertTrue(merr<1.0e-05)
self.assertTrue(serr/nval<1.0e-06)