LCPQ/quantum_package
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This commit is contained in:
Anthony Scemama 2018-09-25 15:53:23 +02:00
parent fb836d063e
commit 7fc89d857e
4 changed files with 11 additions and 10 deletions
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4
plugins/Molden/print_mo.irp.f
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@ -16,8 +16,8 @@ program print_mos
call write_Mo_basis(i_unit_output) call write_Mo_basis(i_unit_output)
write(i_unit_output,*),'' write(i_unit_output,*)''
write(i_unit_output,*),'' write(i_unit_output,*)''
write(i_unit_output,*)' ------------------------' write(i_unit_output,*)' ------------------------'
close(i_unit_output) close(i_unit_output)

5
plugins/dress_zmq/run_dress_slave.irp.f
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@ -148,7 +148,7 @@ subroutine run_dress_slave(thread,iproce,energy)
end if end if
end do end do
call push_dress_results(zmq_socket_push, will_send, sum_f, edI_task, edI_index, & call push_dress_results(zmq_socket_push, will_send, sum_f, edI_task, edI_index, &
breve_delta_m, 0, n_tasks) breve_delta_m, task_buf, n_tasks)
end if end if
!$OMP END CRITICAL (send) !$OMP END CRITICAL (send)
@ -234,7 +234,8 @@ subroutine run_dress_slave(thread,iproce,energy)
do i=1,N_det_generators do i=1,N_det_generators
if(dress_P(i) <= will_send) sum_f = sum_f + f(i) if(dress_P(i) <= will_send) sum_f = sum_f + f(i)
end do end do
call push_dress_results(zmq_socket_push, -will_send, sum_f, edI_task, edI_index, breve_delta_m, purge_task_id, 1) task_buf(1) = purge_task_id
call push_dress_results(zmq_socket_push, -will_send, sum_f, edI_task, edI_index, breve_delta_m, task_buf, 1)
end if end if
!$OMP END SINGLE !$OMP END SINGLE

8
src/Determinants/determinants.irp.f
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@ -76,7 +76,7 @@ BEGIN_PROVIDER [integer, max_degree_exc]
enddo enddo
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ integer*8, psi_det_size ] BEGIN_PROVIDER [ integer, psi_det_size ]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Size of the psi_det/psi_coef arrays ! Size of the psi_det/psi_coef arrays
@ -88,9 +88,9 @@ BEGIN_PROVIDER [ integer*8, psi_det_size ]
if (exists) then if (exists) then
call ezfio_get_determinants_n_det(psi_det_size) call ezfio_get_determinants_n_det(psi_det_size)
else else
psi_det_size = 1_8 psi_det_size = 1
endif endif
psi_det_size = max(psi_det_size,100000_8) psi_det_size = max(psi_det_size,100000)
call write_int(6,psi_det_size,'Dimension of the psi arrays') call write_int(6,psi_det_size,'Dimension of the psi arrays')
endif endif
IRP_IF MPI_DEBUG IRP_IF MPI_DEBUG
@ -100,7 +100,7 @@ BEGIN_PROVIDER [ integer*8, psi_det_size ]
IRP_IF MPI IRP_IF MPI
include 'mpif.h' include 'mpif.h'
integer :: ierr integer :: ierr
call MPI_BCAST( psi_det_size, 1, MPI_INTEGER8, 0, MPI_COMM_WORLD, ierr) call MPI_BCAST( psi_det_size, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr)
if (ierr /= MPI_SUCCESS) then if (ierr /= MPI_SUCCESS) then
stop 'Unable to read psi_det_size with MPI' stop 'Unable to read psi_det_size with MPI'
endif endif

4
src/Determinants/zmq.irp.f
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@ -11,8 +11,8 @@ integer function zmq_put_psi(zmq_to_qp_run_socket,worker_id)
integer, external :: zmq_put_N_states integer, external :: zmq_put_N_states
integer, external :: zmq_put_N_det integer, external :: zmq_put_N_det
integer, external :: zmq_put_psi_det_size integer, external :: zmq_put_psi_det_size
integer, external :: zmq_put_psi_det integer*8, external :: zmq_put_psi_det
integer, external :: zmq_put_psi_coef integer*8, external :: zmq_put_psi_coef
zmq_put_psi = 0 zmq_put_psi = 0
if (zmq_put_N_states(zmq_to_qp_run_socket, worker_id) == -1) then if (zmq_put_N_states(zmq_to_qp_run_socket, worker_id) == -1) then