mirror of
https://github.com/LCPQ/quantum_package
synced 2024-08-25 05:51:46 +02:00
Fixed mrcc stoch
This commit is contained in:
parent
30235b45a1
commit
2550047bb2
@ -32,17 +32,15 @@ subroutine ZMQ_mrcc(E, mrcc, delta, delta_s2, relative_error)
|
|||||||
|
|
||||||
double precision, external :: omp_get_wtime
|
double precision, external :: omp_get_wtime
|
||||||
double precision :: time
|
double precision :: time
|
||||||
double precision :: w(N_states)
|
|
||||||
|
|
||||||
|
|
||||||
|
state_average_weight(:) = 0.d0
|
||||||
|
state_average_weight(mrcc_stoch_istate) = 1.d0
|
||||||
|
TOUCH state_average_weight
|
||||||
|
|
||||||
|
|
||||||
provide nproc fragment_first fragment_count mo_bielec_integrals_in_map mo_mono_elec_integral mrcc_weight psi_selectors
|
provide nproc fragment_first fragment_count mo_bielec_integrals_in_map mo_mono_elec_integral mrcc_weight psi_selectors
|
||||||
|
|
||||||
w(:) = 0.d0
|
|
||||||
w(mrcc_stoch_istate) = 1.d0
|
|
||||||
call update_psi_average_norm_contrib(w)
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
print *, '========== ================= ================= ================='
|
print *, '========== ================= ================= ================='
|
||||||
|
Loading…
Reference in New Issue
Block a user