LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2025-01-03 18:16:12 +01:00
Code Issues Releases Wiki Activity

Fixed tests

Browse Source
This commit is contained in:
Anthony Scemama 2017-05-05 15:54:08 +02:00
parent 78fe5aeda6
commit f9b9b9a876
4 changed files with 7 additions and 8 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

4
plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f
View File

@ -258,7 +258,7 @@ subroutine pt2_collector(E, b, tbc, comb, Ncomb, computed, pt2_detail, sumabove,
time = omp_get_wtime() time = omp_get_wtime()
if(time - timeLast > 3d0 .or. more /= 1) then if(time - timeLast > 10d0 .or. more /= 1) then
timeLast = time timeLast = time
do i=1, first_det_of_teeth(1)-1 do i=1, first_det_of_teeth(1)-1
if(.not.(actually_computed(i))) then if(.not.(actually_computed(i))) then
@ -331,7 +331,7 @@ end function
BEGIN_PROVIDER [ integer, comb_teeth ] BEGIN_PROVIDER [ integer, comb_teeth ]
implicit none implicit none
comb_teeth = 100 comb_teeth = 200
END_PROVIDER END_PROVIDER

6
plugins/Full_CI_ZMQ/run_selection_slave.irp.f
View File

@ -74,8 +74,10 @@ subroutine run_selection_slave(thread,iproc,energy)
call disconnect_from_taskserver(zmq_to_qp_run_socket,zmq_socket_push,worker_id) call disconnect_from_taskserver(zmq_to_qp_run_socket,zmq_socket_push,worker_id)
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket) call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
call end_zmq_push_socket(zmq_socket_push,thread) call end_zmq_push_socket(zmq_socket_push,thread)
call delete_selection_buffer(buf) if (buf%N > 0) then
call delete_selection_buffer(buf2) call delete_selection_buffer(buf)
call delete_selection_buffer(buf2)
endif
end subroutine end subroutine

2
plugins/Full_CI_ZMQ/zmq_selection.irp.f
View File

@ -119,8 +119,8 @@ subroutine selection_collector(b, N, pt2)
call delete_selection_buffer(b2) call delete_selection_buffer(b2)
call sort_selection_buffer(b)
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket) call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
call end_zmq_pull_socket(zmq_socket_pull) call end_zmq_pull_socket(zmq_socket_pull)
call sort_selection_buffer(b)
end subroutine end subroutine

3
src/Bitmask/bitmasks.irp.f
View File

@ -315,10 +315,7 @@ BEGIN_PROVIDER [ integer(bit_kind), cas_bitmask, (N_int,2,N_cas_bitmask) ]
call ezfio_has_bitmasks_cas(exists) call ezfio_has_bitmasks_cas(exists)
if (exists) then if (exists) then
print*,'---------------------'
print*,'CAS BITMASK RESTART'
call ezfio_get_bitmasks_cas(cas_bitmask) call ezfio_get_bitmasks_cas(cas_bitmask)
print*,'---------------------'
else else
if(N_generators_bitmask == 1)then if(N_generators_bitmask == 1)then
do j=1, N_cas_bitmask do j=1, N_cas_bitmask