You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
To enable local state-averaging, the H1EZipFCISolver member functions must be further generalized. Currently, in the dev branch, the *_make_rdm* functions will do local state-averaging correctly thanks to this hacky function:
# in the context of StateAverageMixFCISolver._loop_civecs, so that local state-averaging
# in the ith Hilbert space can be totally abstracted away from the HIEZipFCISolver,
# StateAverageNMixFCISolver layer
def_loop_civecs (self, *args, **kwargs):
_solver_args=self._solver_args
_state_args=self._state_args
fori, solverinenumerate (self.fcisolvers):
my_args= []
forarginargs:
ifisinstance (arg, (_state_args, _solver_args)):
my_args.append (arg[i])
else:
my_args.append (arg)
my_kwargs= {}
forkey, iteminkwargs.items ():
ifisinstance (arg, (_state_args, _solver_args)):
my_kwargs[key] =item[i]
else:
my_kwargs[key] =item
yieldsolver, my_args, my_kwargs
But kernel, approx_kernel, and the other states_ functions, which use _loop_solver rather than _loop_civecs, generally do not work with local state-averaging.
The text was updated successfully, but these errors were encountered:
To enable local state-averaging, the H1EZipFCISolver member functions must be further generalized. Currently, in the dev branch, the
*_make_rdm*
functions will do local state-averaging correctly thanks to this hacky function:mrh/my_pyscf/mcscf/addons.py
Lines 63 to 84 in ef4bf4a
But
kernel
,approx_kernel
, and the otherstates_
functions, which use_loop_solver
rather than_loop_civecs
, generally do not work with local state-averaging.The text was updated successfully, but these errors were encountered: