def update_rotate_matrix(self, dx, mo_occ, u0=1):
nmo = len(mo_occ)
occidx = mo_occ==2
viridx = numpy.logical_not(occidx)
dr = numpy.zeros((nmo,nmo))
dr[viridx[:,None]&occidx] = dx
dr = dr - dr.T
if hasattr(self, '_orbsym'):
dr = mc1step_symm._symmetrize(dr, self._orbsym, None)
return numpy.dot(u0, expmat(dr))
def update_rotate_matrix(self, dx, mo_occ, u0=1):
nmo = len(mo_occ[0])
occidxa = mo_occ[0]==1
viridxa = numpy.logical_not(occidxa)
occidxb = mo_occ[1]==1
viridxb = numpy.logical_not(occidxb)
dr = numpy.zeros((2,nmo,nmo))
idx = numpy.array((viridxa[:,None]&occidxa,
viridxb[:,None]&occidxb))
dr[idx] = dx
dr[0] = dr[0] - dr[0].T
dr[1] = dr[1] - dr[1].T
if hasattr(self, '_orbsym'):
dr = (mc1step_symm._symmetrize(dr[0], self._orbsym[0], None),
mc1step_symm._symmetrize(dr[1], self._orbsym[1], None))
if isinstance(u0, int) and u0 == 1:
return numpy.array((expmat(dr[0]), expmat(dr[1])))
else:
return numpy.array((numpy.dot(u0[0], expmat(dr[0])),
numpy.dot(u0[1], expmat(dr[1]))))
def update_rotate_matrix(self, dx, mo_occ, u0=1):
occidxa = mo_occ[0] > 0
occidxb = mo_occ[1] > 0
viridxa = ~occidxa
viridxb = ~occidxb
nmo = len(occidxa)
nocca = occidxa.sum()
nvira = nmo - nocca
dra = numpy.zeros((nmo, nmo))
drb = numpy.zeros((nmo, nmo))
dra[viridxa[:, None] & occidxa] = dx[:nocca * nvira]
drb[viridxb[:, None] & occidxb] = dx[nocca * nvira:]
dra = dra - dra.T
drb = drb - drb.T
if self._scf.mol.symmetry:
dra = mc1step_symm._symmetrize(dra, self._orbsym[0], None)
drb = mc1step_symm._symmetrize(drb, self._orbsym[1], None)
if isinstance(u0, int) and u0 == 1:
return numpy.asarray((expmat(dra), expmat(drb)))
else:
return numpy.asarray((numpy.dot(u0[0], expmat(dra)),
numpy.dot(u0[1], expmat(drb))))
def update_rotate_matrix(self, dx, mo_occ, u0=1):
occidxa = mo_occ[0] > 0
occidxb = mo_occ[1] > 0
viridxa = ~occidxa
viridxb = ~occidxb
nmo = len(occidxa)
nocca = occidxa.sum()
nvira = nmo - nocca
dra = numpy.zeros((nmo,nmo))
drb = numpy.zeros((nmo,nmo))
dra[viridxa[:,None]&occidxa] = dx[:nocca*nvira]
drb[viridxb[:,None]&occidxb] = dx[nocca*nvira:]
dra = dra - dra.T
drb = drb - drb.T
if self._scf.mol.symmetry:
dra = mc1step_symm._symmetrize(dra, self._orbsym[0], None)
drb = mc1step_symm._symmetrize(drb, self._orbsym[1], None)
if isinstance(u0, int) and u0 == 1:
return numpy.asarray((expmat(dra), expmat(drb)))
else:
return numpy.asarray((numpy.dot(u0[0], expmat(dra)),
numpy.dot(u0[1], expmat(drb))))
def update_rotate_matrix(self, dx, mo_occ, u0=1):
dr = pyscf.scf.hf.unpack_uniq_var(dx, mo_occ)
if hasattr(self, '_orbsym'):
dr = mc1step_symm._symmetrize(dr, self._orbsym, None)
return numpy.dot(u0, expmat(dr))
def update_rotate_matrix(self, dx, mo_occ, u0=1):
dr = scf.hf.unpack_uniq_var(dx, mo_occ)
if self._scf.mol.symmetry:
dr = mc1step_symm._symmetrize(dr, self._orbsym, None)
return numpy.dot(u0, expmat(dr))
def update_rotate_matrix(self, dx, mo_occ, u0=1):
dr = scf.hf.unpack_uniq_var(dx, mo_occ)
if self._scf.mol.symmetry:
dr = mc1step_symm._symmetrize(dr, self._orbsym, None)
return numpy.dot(u0, expmat(dr))
