def xc_scalar_ni(me, sp1, R1, sp2, R2, xc_code, deriv, **kw):
from pyscf.dft.libxc import eval_xc
"""
Computes overlap for an atom pair. The atom pair is given by a pair of species indices
and the coordinates of the atoms.
Args:
sp1,sp2 : specie indices, and
R1,R2 : respective coordinates in Bohr, atomic units
Result:
matrix of orbital overlaps
The procedure uses the numerical integration in coordinate space.
"""
grids = build_3dgrid(me, sp1, R1, sp2, R2, **kw)
rho = dens_libnao(grids.coords, me.sv.nspin)
exc, vxc, fxc, kxc = libxc.eval_xc(xc_code,
rho.T,
spin=me.sv.nspin - 1,
deriv=deriv)
ao1 = ao_eval(me.ao1, R1, sp1, grids.coords)
if deriv == 1:
#print(' vxc[0].shape ', vxc[0].shape)
ao1 = ao1 * grids.weights * vxc[0]
elif deriv == 2:
ao1 = ao1 * grids.weights * fxc[0]
else:
print(' deriv ', deriv)
raise RuntimeError('!deriv!')
ao2 = ao_eval(me.ao2, R2, sp2, grids.coords)
overlaps = blas.dgemm(1.0, ao1, ao2.T)
return overlaps
def dens_elec(self, coords, dm): # Compute electronic density for a given density matrix and on a given set of coordinates
from pyscf.nao.m_dens_libnao import dens_libnao
from pyscf.nao.m_init_dm_libnao import init_dm_libnao
from pyscf.nao.m_init_dens_libnao import init_dens_libnao
if not self.init_sv_libnao : raise RuntimeError('not self.init_sv_libnao')
if init_dm_libnao(dm) is None : raise RuntimeError('init_dm_libnao(dm) is None')
if init_dens_libnao()!=0 : raise RuntimeError('init_dens_libnao()!=0')
return dens_libnao(coords, self.nspin)
def dens_elec(self, coords, dm):
""" Compute electronic density for a given density matrix and on a given set of coordinates """
from pyscf.nao.m_dens_libnao import dens_libnao
from pyscf.nao.m_init_dm_libnao import init_dm_libnao
from pyscf.nao.m_init_dens_libnao import init_dens_libnao
if not self.init_sv_libnao:
raise RuntimeError('not self.init_sv_libnao')
if init_dm_libnao(dm) is None:
raise RuntimeError('init_dm_libnao(dm) is None')
if init_dens_libnao() != 0: raise RuntimeError('init_dens_libnao()!=0')
return dens_libnao(coords, self.nspin)