mirror of
https://github.com/LCPQ/quantum_package
synced 2024-08-26 14:31:44 +02:00
Fixed state-averaged weights
This commit is contained in:
parent
50b12bcacb
commit
ba1f94d13d
@ -390,17 +390,17 @@ BEGIN_PROVIDER [ double precision, state_average_weight, (N_states) ]
|
|||||||
END_DOC
|
END_DOC
|
||||||
logical :: exists
|
logical :: exists
|
||||||
|
|
||||||
|
state_average_weight(:) = 1.d0
|
||||||
if (use_l3_weight) then
|
if (use_l3_weight) then
|
||||||
state_average_weight(:) = l3_weight(:)
|
state_average_weight(:) = l3_weight(:)
|
||||||
else
|
else
|
||||||
state_average_weight(:) = 1.d0
|
|
||||||
call ezfio_has_determinants_state_average_weight(exists)
|
call ezfio_has_determinants_state_average_weight(exists)
|
||||||
if (exists) then
|
if (exists) then
|
||||||
call ezfio_get_determinants_state_average_weight(state_average_weight)
|
call ezfio_get_determinants_state_average_weight(state_average_weight)
|
||||||
endif
|
endif
|
||||||
state_average_weight(:) = state_average_weight(:)+1.d-31
|
|
||||||
state_average_weight(:) = state_average_weight(:)/(sum(state_average_weight(:)))
|
|
||||||
endif
|
endif
|
||||||
|
state_average_weight(:) = state_average_weight(:)+1.d-31
|
||||||
|
state_average_weight(:) = state_average_weight(:)/(sum(state_average_weight(:)))
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
|
Loading…
Reference in New Issue
Block a user