def vind(dm1):
if hermi == 2:
v1 = numpy.zeros_like(dm1)
else:
# nr_rks_fxc_st requires alpha of dm1, dm1*.5 should be scaled
v1 = numint.nr_rks_fxc_st(ni,
mol,
mf.grids,
mf.xc,
dm0,
dm1,
0,
False,
rho0,
vxc,
fxc,
max_memory=max_memory)
v1 *= .5
if hybrid:
vk = mf.get_k(mol, dm1, hermi=hermi)
vk *= hyb
if abs(omega) > 1e-10: # For range separated Coulomb
vk += mf.get_k(mol, dm1, hermi, omega) * (alpha - hyb)
v1 += -.5 * vk
return v1
def vind(dm1):
if hermi == 2:
v1 = numpy.zeros_like(dm1)
else:
# nr_rks_fxc_st requires alpha of dm1, dm1*.5 should be scaled
v1 = numint.nr_rks_fxc_st(ni,
mol,
mf.grids,
mf.xc,
dm0,
dm1,
0,
True,
rho0,
vxc,
fxc,
max_memory=max_memory)
v1 *= .5
if hybrid:
if hermi != 2:
vj, vk = mf.get_jk(mol, dm1, hermi=hermi)
vk *= hyb
if abs(omega) > 1e-10: # For range separated Coulomb
vk += rks._get_k_lr(mol, dm1, omega,
hermi) * (alpha - hyb)
v1 += vj - .5 * vk
else:
v1 -= .5 * hyb * mf.get_k(mol, dm1, hermi=hermi)
elif hermi != 2:
v1 += mf.get_j(mol, dm1, hermi=hermi)
return v1
def vind(dm1):
if hermi == 2:
v1 = numpy.zeros_like(dm1)
else:
# nr_rks_fxc_st requires alpha of dm1, dm1*.5 should be scaled
v1 = numint.nr_rks_fxc_st(ni,
mol,
mf.grids,
mf.xc,
dm0,
dm1,
0,
True,
rho0,
vxc,
fxc,
max_memory=max_memory)
v1 *= .5
if abs(hyb) > 1e-10:
if hermi != 2:
vj, vk = mf.get_jk(mol, dm1, hermi=hermi)
v1 += vj - .5 * hyb * vk
else:
v1 -= .5 * hyb * mf.get_k(mol, dm1, hermi=hermi)
elif hermi != 2:
v1 += mf.get_j(mol, dm1, hermi=hermi)
return v1
def fvind(x):
# Cannot make call to ._td.get_vind because first order orbitals are solved
# through closed shell ground state CPHF.
dm = reduce(numpy.dot, (orbv, x.reshape(nvir, nocc), orbo.T))
dm = dm + dm.T
# Call singlet XC kernel contraction, for closed shell ground state
vindxc = numint.nr_rks_fxc_st(ni, mol, mf.grids, mf.xc, dm0, dm, 0,
singlet, rho0, vxc, fxc, max_memory)
if abs(hyb) > 1e-10:
vj, vk = mf.get_jk(mol, (dm + dm.T))
veff = vj * 2 - hyb * vk + vindxc
else:
vj = mf.get_j(mol, (dm + dm.T))
veff = vj * 2 + vindxc
return reduce(numpy.dot, (orbv.T, veff, orbo)).ravel()
def vind(dm1):
if hermi == 2:
v1 = numpy.zeros_like(dm1)
else:
# nr_rks_fxc_st requires alpha of dm1, dm1*.5 should be scaled
v1 = numint.nr_rks_fxc_st(ni, mol, mf.grids, mf.xc, dm0, dm1, 0,
False, rho0, vxc, fxc,
max_memory=max_memory)
v1 *= .5
if hybrid:
vk = mf.get_k(mol, dm1, hermi=hermi)
vk *= hyb
if abs(omega) > 1e-10: # For range separated Coulomb
vk += rks._get_k_lr(mol, dm1, omega, hermi) * (alpha-hyb)
v1 += -.5 * vk
return v1
def fvind(x):
# Cannot make call to .base.get_vind because first order orbitals are solved
# through closed shell ground state CPHF.
dm = reduce(numpy.dot, (orbv, x.reshape(nvir,nocc), orbo.T))
dm = dm + dm.T
# Call singlet XC kernel contraction, for closed shell ground state
vindxc = numint.nr_rks_fxc_st(ni, mol, mf.grids, mf.xc, dm0, dm, 0,
singlet, rho0, vxc, fxc, max_memory)
if abs(hyb) > 1e-10:
vj, vk = mf.get_jk(mol, dm)
veff = vj * 2 - hyb * vk + vindxc
if abs(omega) > 1e-10:
veff -= rks._get_k_lr(mol, dm, omega, hermi=1) * (alpha-hyb)
else:
vj = mf.get_j(mol, dm)
veff = vj * 2 + vindxc
return reduce(numpy.dot, (orbv.T, veff, orbo)).ravel()
