def newton(mf):
'''augmented hessian for Newton Raphson
Examples:
>>> mol = gto.M(atom='H 0 0 0; H 0 0 1.1', basis='cc-pvdz')
>>> mf = scf.RHF(mol).run(conv_tol=.5)
>>> mf = scf.newton(mf).set(conv_tol=1e-9)
>>> mf.kernel()
-1.0811707843774987
'''
return newton_ah.newton(mf)
def newton(mf):
from pyscf.scf import newton_ah
from pyscf.pbc import scf as pscf
if not isinstance(mf, (pscf.khf.KRHF, pscf.kuhf.KUHF)):
# 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)
KSCF = newton_ah.newton_SCF_class(mf)
if isinstance(mf, pscf.kuhf.KUHF):
class KUHF(KSCF):
def build(self, cell=None):
KSCF.build(self, cell)
gen_g_hop = gen_g_hop_uhf
def update_rotate_matrix(self, dx, mo_occ, u0=1):
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.T.conj()
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 KUHF()
else:
class KRHF(KSCF):
def build(self, cell=None):
KSCF.build(self, cell)
gen_g_hop = gen_g_hop_rhf
def update_rotate_matrix(self, dx, mo_occ, u0=1):
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.T.conj()
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)])
return KRHF()
def newton(mf):
'''augmented hessian for Newton Raphson'''
return newton_ah.newton(mf)
