def vind(dm1):
if hermi == 2:
v1 = numpy.zeros_like(dm1)
else:
# nr_rks_fxc_st requires alpha of dm1
v1 = numint.nr_rks_fxc_st(ni,
cell,
mf.grids,
mf.xc,
dm0,
dm1,
0,
True,
rho0,
vxc,
fxc,
kpts,
max_memory=max_memory)
v1 *= .5
if abs(hyb) > 1e-10:
if hermi != 2:
vj, vk = mf.get_jk(cell, dm1, hermi=hermi, kpts=kpts)
v1 += vj - .5 * hyb * vk
else:
v1 -= .5 * hyb * mf.get_k(
cell, dm1, hermi=hermi, kpts=kpts)
elif hermi != 2:
v1 += mf.get_j(cell, dm1, hermi=hermi, kpts=kpts)
return v1
def vind(dm1):
if hermi == 2:
v1 = numpy.zeros_like(dm1)
else:
# nr_rks_fxc_st requires alpha of dm1
v1 = numint.nr_rks_fxc_st(ni, cell, mf.grids, mf.xc, dm0, dm1, 0,
False, rho0, vxc, fxc, kpts,
max_memory=max_memory)
v1 *= .5
if hybrid:
v1 += -.5 * hyb * mf.get_k(cell, dm1, hermi=hermi, kpts=kpts)
return v1