def test_ao_log_after_gpaw(self):
""" init ao_log_c with it radial orbitals from GPAW """
from pyscf.nao import ao_log_c
if calc is None: return
self.assertTrue(hasattr(calc, 'setups'))
aos = ao_log_c().init_ao_log_gpaw(calc.setups)
self.assertEqual(aos.nr, 1024)
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_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_ao_log_sp2ion(self):
""" This is for initializing with SIESTA radial orbitals """
import os
dname = os.path.dirname(os.path.abspath(__file__))
sp2ion = []
sp2ion.append(siesta_ion_xml(dname + '/H.ion.xml'))
sp2ion.append(siesta_ion_xml(dname + '/O.ion.xml'))
ao = ao_log_c().init_ao_log_ion(sp2ion, nr=512, rmin=0.0025)
self.assertEqual(ao.nr, 512)
self.assertAlmostEqual(ao.rr[0], 0.0025)
self.assertAlmostEqual(ao.rr[-1], 11.105004591662)
self.assertAlmostEqual(ao.pp[-1], 63.271890905445957)
self.assertAlmostEqual(ao.pp[0], 0.014244003769469984)
self.assertEqual(len(ao.sp2nmult), 2)
self.assertEqual(len(ao.sp_mu2j[1]), 5)
self.assertEqual(ao.sp2charge[0], 1)
def test_ao_log_sp2ion(self): """ This is for initializing with SIESTA radial orbitals """ import os dname = os.path.dirname(os.path.abspath(__file__)) sp2ion = [] sp2ion.append(siesta_ion_xml(dname+'/H.ion.xml')) sp2ion.append(siesta_ion_xml(dname+'/O.ion.xml')) ao = ao_log_c().init_ao_log_ion(sp2ion, nr=512, rmin=0.0025) self.assertEqual(ao.nr, 512) self.assertAlmostEqual(ao.rr[0], 0.0025) self.assertAlmostEqual(ao.rr[-1], 11.105004591662) self.assertAlmostEqual(ao.pp[-1], 63.271890905445957) self.assertAlmostEqual(ao.pp[0], 0.014244003769469984) self.assertEqual(len(ao.sp2nmult), 2) self.assertEqual(len(ao.sp_mu2j[1]), 5) self.assertEqual(ao.sp2charge[0], 1)
def test_ao_log_gto(self): """ This is indeed for initializing with auxiliary basis set""" from pyscf.nao import ao_log_c, system_vars_c sv = system_vars_c().init_pyscf_gto(mol) ao = ao_log_c().init_ao_log_gto_lm(mol, sv, sv.ao_log)
def test_ao_log_gto(self):
""" This is indeed for initializing with auxiliary basis set"""
from pyscf.nao import ao_log_c, nao
sv = nao(gto=mol)
ao = ao_log_c().init_ao_log_gto_lm(gto=mol, nao=sv, lm=sv.ao_log)
def test_ao_log_gto(self): """ This is indeed for initializing with auxiliary basis set""" from pyscf.nao import ao_log_c, nao sv = nao(gto=mol) ao = ao_log_c().init_ao_log_gto_lm(gto=mol, nao=sv, lm=sv.ao_log)
