def rohf_internal(mf, with_symmetry=True, verbose=None):
log = logger.new_logger(mf, verbose)
g, hop, hdiag = newton_ah.gen_g_hop_rohf(mf,
mf.mo_coeff,
mf.mo_occ,
with_symmetry=with_symmetry)
def precond(dx, e, x0):
hdiagd = hdiag - e
hdiagd[abs(hdiagd) < 1e-8] = 1e-8
return dx / hdiagd
x0 = numpy.zeros_like(g)
x0[g != 0] = 1. / hdiag[g != 0]
if not with_symmetry: # allow to break point group symmetry
x0[numpy.argmin(hdiag)] = 1
e, v = lib.davidson(hop, x0, precond, tol=1e-4, verbose=log)
if e < -1e-5:
log.note('ROHF wavefunction has an internal instablity.')
mo = _rotate_mo(mf.mo_coeff, mf.mo_occ, v)
else:
log.note(
'ROHF wavefunction is stable in the intenral stablity analysis')
mo = mf.mo_coeff
return mo
def rohf_internal(mf, with_symmetry=True, verbose=None, return_status=False):
log = logger.new_logger(mf, verbose)
g, hop, hdiag = newton_ah.gen_g_hop_rohf(mf,
mf.mo_coeff,
mf.mo_occ,
with_symmetry=with_symmetry)
hdiag *= 2
stable = True
def precond(dx, e, x0):
hdiagd = hdiag - e
hdiagd[abs(hdiagd) < 1e-8] = 1e-8
return dx / hdiagd
def hessian_x(x): # See comments in function rhf_internal
return hop(x).real * 2
x0 = numpy.zeros_like(g)
x0[g != 0] = 1. / hdiag[g != 0]
if not with_symmetry: # allow to break point group symmetry
x0[numpy.argmin(hdiag)] = 1
e, v = lib.davidson(hessian_x, x0, precond, tol=1e-4, verbose=log)
if e < -1e-5:
log.note(f'{mf.__class__} wavefunction has an internal instability.')
mo = _rotate_mo(mf.mo_coeff, mf.mo_occ, v)
stable = False
else:
log.note(f'{mf.__class__} wavefunction is stable in the internal '
'stability analysis')
mo = mf.mo_coeff
if return_status:
return mo, stable
else:
return mo
def rohf_internal(mf, with_symmetry=True, verbose=None):
log = logger.new_logger(mf, verbose)
g, hop, hdiag = newton_ah.gen_g_hop_rohf(mf, mf.mo_coeff, mf.mo_occ,
with_symmetry=with_symmetry)
hdiag *= 2
def precond(dx, e, x0):
hdiagd = hdiag - e
hdiagd[abs(hdiagd)<1e-8] = 1e-8
return dx/hdiagd
def hessian_x(x): # See comments in function rhf_internal
return hop(x).real * 2
x0 = numpy.zeros_like(g)
x0[g!=0] = 1. / hdiag[g!=0]
if not with_symmetry: # allow to break point group symmetry
x0[numpy.argmin(hdiag)] = 1
e, v = lib.davidson(hessian_x, x0, precond, tol=1e-4, verbose=log)
if e < -1e-5:
log.note('ROHF wavefunction has an internal instablity.')
mo = _rotate_mo(mf.mo_coeff, mf.mo_occ, v)
else:
log.note('ROHF wavefunction is stable in the intenral stability analysis')
mo = mf.mo_coeff
return mo