def kernel(h1e,
eri,
norb,
nelec,
ci0=None,
level_shift=1e-3,
tol=1e-10,
lindep=1e-14,
max_cycle=50,
max_space=12,
nroots=1,
davidson_only=False,
pspace_size=400,
orbsym=None,
wfnsym=None,
ecore=0,
**kwargs):
e, c = direct_spin1._kfactory(FCISolver,
h1e,
eri,
norb,
nelec,
ci0,
level_shift,
tol,
lindep,
max_cycle,
max_space,
nroots,
davidson_only,
pspace_size,
ecore=ecore,
**kwargs)
return e, c
def kernel(h1e, eri, norb, nelec, ci0=None, level_shift=1e-3, tol=1e-10,
lindep=1e-14, max_cycle=50, max_space=12, nroots=1,
davidson_only=False, pspace_size=400, orbsym=None, wfnsym=None,
**kwargs):
return direct_spin1._kfactory(FCISolver, h1e, eri, norb, nelec, ci0, level_shift,
tol, lindep, max_cycle, max_space, nroots,
davidson_only, pspace_size, **kwargs)
def kernel(h1e, eri, norb, nelec, ci0=None, level_shift=1e-3, tol=1e-10,
lindep=1e-14, max_cycle=50, max_space=12, nroots=1,
davidson_only=False, pspace_size=400, orbsym=None, wfnsym=None,
select_cutoff=1e-3, ci_coeff_cutoff=1e-3, ecore=0, **kwargs):
return direct_spin1._kfactory(SelectCI, h1e, eri, norb, nelec, ci0,
level_shift, tol, lindep, max_cycle,
max_space, nroots, davidson_only,
pspace_size, select_cutoff=select_cutoff,
ci_coeff_cutoff=ci_coeff_cutoff, ecore=ecore,
**kwargs)
def kernel(h1e, eri, norb, nelec, ci0=None, level_shift=1e-3, tol=1e-10,
lindep=1e-14, max_cycle=50, max_space=12, nroots=1,
davidson_only=False, pspace_size=400, orbsym=None, wfnsym=None,
select_cutoff=1e-3, ci_coeff_cutoff=1e-3, ecore=0, **kwargs):
return direct_spin1._kfactory(SelectedCI, h1e, eri, norb, nelec, ci0,
level_shift, tol, lindep, max_cycle,
max_space, nroots, davidson_only,
pspace_size, select_cutoff=select_cutoff,
ci_coeff_cutoff=ci_coeff_cutoff, ecore=ecore,
**kwargs)