LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2025-01-03 10:05:57 +01:00
Code Issues Releases Wiki Activity

Fixed mrcc stoch

Browse Source
This commit is contained in:
Anthony Scemama 2018-01-10 19:30:02 +01:00
parent 30235b45a1
commit 2550047bb2
1 changed files with 4 additions and 6 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

10
plugins/mrcepa0/mrcc_stoch_routines.irp.f
View File

@ -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 *, '========== ================= ================= ================='