LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-11-19 04:22:36 +01:00
Code Issues Releases Wiki Activity

Fixed

Browse Source
This commit is contained in:
Anthony Scemama 2017-05-10 20:56:47 +02:00
parent e1b090b76b
commit b3e3e926a5
2 changed files with 1 additions and 3 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

3
plugins/Full_CI_ZMQ/pt2_stoch.irp.f
View File

@ -24,8 +24,7 @@ subroutine run
E_CI_before = pt2_E0_denominator(1) + nuclear_repulsion E_CI_before = pt2_E0_denominator(1) + nuclear_repulsion
threshold_selectors = 1.d0 threshold_selectors = 1.d0
threshold_generators = 1d0 threshold_generators = 1d0
relative_error = -1.d-3 relative_error = 1.d-3
! relative_error = 1.d-8
call ZMQ_pt2(E_CI_before, pt2, relative_error) call ZMQ_pt2(E_CI_before, pt2, relative_error)
print *, 'Final step' print *, 'Final step'
print *, 'N_det = ', N_det print *, 'N_det = ', N_det

1
plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f
View File

@ -211,7 +211,6 @@ subroutine pt2_collector(E, b, tbc, comb, Ncomb, computed, pt2_detail, sumabove,
call get_first_tooth(actually_computed, tooth) call get_first_tooth(actually_computed, tooth)
Nabove_old = Nabove(tooth) Nabove_old = Nabove(tooth)
! print *, 'N_deterministic = ', first_det_of_teeth(1)-1
pullLoop : do while (more == 1) pullLoop : do while (more == 1)
call pull_pt2_results(zmq_socket_pull, Nindex, index, pt2_mwen, task_id, ntask) call pull_pt2_results(zmq_socket_pull, Nindex, index, pt2_mwen, task_id, ntask)