def get_e_psi1(pcmobj):
pcmobj.grids.build()
mol = pcmobj.mol
natm = mol.natm
lmax = pcmobj.lmax
r_vdw = ddcosmo.get_atomic_radii(pcmobj)
coords_1sph, weights_1sph = ddcosmo.make_grids_one_sphere(
pcmobj.lebedev_order)
ylm_1sph = numpy.vstack(sph.real_sph_vec(coords_1sph, lmax, True))
fi = ddcosmo.make_fi(pcmobj, r_vdw)
ui = 1 - fi
ui[ui < 0] = 0
nexposed = numpy.count_nonzero(ui == 1)
nbury = numpy.count_nonzero(ui == 0)
on_shell = numpy.count_nonzero(ui > 0) - nexposed
nlm = (lmax + 1)**2
Lmat = ddcosmo.make_L(pcmobj, r_vdw, ylm_1sph, fi)
Lmat = Lmat.reshape(natm * nlm, -1)
cached_pol = ddcosmo.cache_fake_multipoles(pcmobj.grids, r_vdw,
lmax)
phi = ddcosmo.make_phi(pcmobj, dm, r_vdw, ui, ylm_1sph)
L_X = numpy.linalg.solve(Lmat, phi.ravel()).reshape(natm, -1)
psi, vmat, L_S = \
ddcosmo.make_psi_vmat(pcmobj, dm, r_vdw, ui, ylm_1sph,
cached_pol, L_X, Lmat)
psi1 = ddcosmo_grad.make_e_psi1(pcmobj, dm, r_vdw, ui, ylm_1sph,
cached_pol, L_X, Lmat)
return L_X, psi, psi1
def get_e_psi1(pcmobj):
pcmobj.grids.build()
mol = pcmobj.mol
natm = mol.natm
lmax = pcmobj.lmax
r_vdw = ddcosmo.get_atomic_radii(pcmobj)
coords_1sph, weights_1sph = ddcosmo.make_grids_one_sphere(pcmobj.lebedev_order)
ylm_1sph = numpy.vstack(sph.real_sph_vec(coords_1sph, lmax, True))
fi = ddcosmo.make_fi(pcmobj, r_vdw)
ui = 1 - fi
ui[ui<0] = 0
nexposed = numpy.count_nonzero(ui==1)
nbury = numpy.count_nonzero(ui==0)
on_shell = numpy.count_nonzero(ui>0) - nexposed
nlm = (lmax+1)**2
Lmat = ddcosmo.make_L(pcmobj, r_vdw, ylm_1sph, fi)
Lmat = Lmat.reshape(natm*nlm,-1)
cached_pol = ddcosmo.cache_fake_multipoles(pcmobj.grids, r_vdw, lmax)
phi = ddcosmo.make_phi(pcmobj, dm, r_vdw, ui)
L_X = numpy.linalg.solve(Lmat, phi.ravel()).reshape(natm,-1)
psi, vmat, L_S = \
ddcosmo.make_psi_vmat(pcmobj, dm, r_vdw, ui, pcmobj.grids, ylm_1sph,
cached_pol, L_X, Lmat)
psi1 = ddcosmo_grad.make_e_psi1(pcmobj, dm, r_vdw, ui, pcmobj.grids, ylm_1sph,
cached_pol, L_X, Lmat)
return L_X, psi, psi1