def newton(mf):
from pyscf.soscf import newton_ah
from pyscf.pbc import scf as pscf
if not isinstance(mf, pscf.khf.KSCF):
# Note for single k-point other than gamma point (mf.kpt != 0) mf object,
# orbital hessian is approximated by gamma point hessian.
return newton_ah.newton(mf)
if isinstance(mf, newton_ah._CIAH_SOSCF):
return mf
if mf.__doc__ is None:
mf_doc = ''
else:
mf_doc = mf.__doc__
class SecondOrderKRHF(mf.__class__, newton_ah._CIAH_SOSCF):
__doc__ = mf_doc + newton_ah._CIAH_SOSCF.__doc__
__init__ = newton_ah._CIAH_SOSCF.__init__
dump_flags = newton_ah._CIAH_SOSCF.dump_flags
build = newton_ah._CIAH_SOSCF.build
kernel = newton_ah._CIAH_SOSCF.kernel
gen_g_hop = gen_g_hop_rhf
def update_rotate_matrix(self, dx, mo_occ, u0=1, mo_coeff=None):
p0 = 0
u = []
for k, occ in enumerate(mo_occ):
occidx = occ > 0
viridx = ~occidx
nocc = occidx.sum()
nvir = viridx.sum()
nmo = nocc + nvir
dr = numpy.zeros((nmo, nmo), dtype=dx.dtype)
dr[viridx[:, None] & occidx] = dx[p0:p0 + nocc * nvir]
dr = dr - dr.conj().T
p0 += nocc * nvir
u1 = newton_ah.expmat(dr)
if isinstance(u0, int) and u0 == 1:
u.append(u1)
else:
u.append(numpy.dot(u0[k], u1))
return lib.asarray(u)
def rotate_mo(self, mo_coeff, u, log=None):
return lib.asarray(
[numpy.dot(mo, u[k]) for k, mo in enumerate(mo_coeff)])
if isinstance(mf, pscf.kuhf.KUHF):
class SecondOrderKUHF(mf.__class__, newton_ah._CIAH_SOSCF):
__doc__ = mf_doc + newton_ah._CIAH_SOSCF.__doc__
__init__ = newton_ah._CIAH_SOSCF.__init__
dump_flags = newton_ah._CIAH_SOSCF.dump_flags
build = newton_ah._CIAH_SOSCF.build
kernel = newton_ah._CIAH_SOSCF.kernel
gen_g_hop = gen_g_hop_uhf
def update_rotate_matrix(self, dx, mo_occ, u0=1, mo_coeff=None):
nkpts = len(mo_occ[0])
p0 = 0
u = []
for occ in mo_occ:
ua = []
for k in range(nkpts):
occidx = occ[k] > 0
viridx = ~occidx
nocc = occidx.sum()
nvir = viridx.sum()
nmo = nocc + nvir
dr = numpy.zeros((nmo, nmo), dtype=dx.dtype)
dr[viridx[:, None] & occidx] = dx[p0:p0 + nocc * nvir]
dr = dr - dr.conj().T
p0 += nocc * nvir
u1 = newton_ah.expmat(dr)
if isinstance(u0, int) and u0 == 1:
ua.append(u1)
else:
ua.append(numpy.dot(u0[k], u1))
u.append(ua)
return lib.asarray(u)
def rotate_mo(self, mo_coeff, u, log=None):
mo = ([
numpy.dot(mo, u[0][k]) for k, mo in enumerate(mo_coeff[0])
], [
numpy.dot(mo, u[1][k]) for k, mo in enumerate(mo_coeff[1])
])
return lib.asarray(mo)
return SecondOrderKUHF(mf)
elif isinstance(mf, pscf.krohf.KROHF):
class SecondOrderKROHF(SecondOrderKRHF):
gen_g_hop = gen_g_hop_rohf
return SecondOrderKROHF(mf)
elif isinstance(mf, pscf.kghf.KGHF):
raise NotImplementedError
else:
return SecondOrderKRHF(mf)
def newton(mf):
from pyscf.soscf import newton_ah
return newton_ah.newton(mf)
def newton(mf):
from pyscf.soscf import newton_ah
return newton_ah.newton(mf)