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Merge branch 'develop' of github.com:scemama/quantum_package into develop

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This commit is contained in:
Anthony Scemama 2017-12-12 15:28:52 +01:00
commit 174496c523
5 changed files with 5 additions and 8 deletions
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2
plugins/Full_CI_ZMQ/fci_zmq_nos.irp.f
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@ -158,7 +158,7 @@ program fci_zmq
call map_deinit(mo_integrals_map) call map_deinit(mo_integrals_map)
FREE mo_integrals_map FREE mo_integrals_map
PROVIDE mo_integrals_map PROVIDE mo_integrals_map
call four_index_transform_zmq(ao_integrals_map,mo_integrals_map, & call four_index_transform_block(ao_integrals_map,mo_integrals_map, &
mo_coef, size(mo_coef,1), & mo_coef, size(mo_coef,1), &
1, 1, 1, 1, ao_num, ao_num, ao_num, ao_num, & 1, 1, 1, 1, ao_num, ao_num, ao_num, ao_num, &
1, 1, 1, 1, mo_num, mo_num, mo_num, mo_num) 1, 1, 1, 1, mo_num, mo_num, mo_num, mo_num)

2
plugins/mrcepa0/dressing_slave.irp.f
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@ -59,7 +59,6 @@ subroutine mrsc2_dressing_slave(thread,iproc)
integer, external :: connect_to_taskserver, disconnect_from_taskserver integer, external :: connect_to_taskserver, disconnect_from_taskserver
!double precision, external :: get_dij !double precision, external :: get_dij
integer, external :: add_task_to_taskserver
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket() zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
if (connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread) == -1) then if (connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread) == -1) then
@ -514,6 +513,7 @@ end
logical, external :: is_in_wavefunction, isInCassd, detEq logical, external :: is_in_wavefunction, isInCassd, detEq
character*(512) :: task character*(512) :: task
integer(ZMQ_PTR) :: zmq_to_qp_run_socket, zmq_socket_pull integer(ZMQ_PTR) :: zmq_to_qp_run_socket, zmq_socket_pull
integer, external :: add_task_to_taskserver
integer :: KKsize = 1000000 integer :: KKsize = 1000000

5
src/FourIdx/four_index_slave.irp.f
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@ -279,7 +279,7 @@ subroutine four_index_transform_slave_work(map_a,matrix_B,LDB, &
enddo enddo
!$OMP END DO !$OMP END DO
deallocate(key,value,V,T) deallocate(key,value,V,T,U,T2d,V2d)
!$OMP BARRIER !$OMP BARRIER
!$OMP MASTER !$OMP MASTER
call four_idx_push_results(zmq_socket_push, 0_8, 0.d0, 0, task_id) call four_idx_push_results(zmq_socket_push, 0_8, 0.d0, 0, task_id)
@ -287,7 +287,6 @@ subroutine four_index_transform_slave_work(map_a,matrix_B,LDB, &
call end_zmq_push_socket(zmq_socket_push) call end_zmq_push_socket(zmq_socket_push)
!$OMP END PARALLEL !$OMP END PARALLEL
deallocate(l_pointer) deallocate(l_pointer,a_array_ik,a_array_j,a_array_value)
deallocate(a_array_ik,a_array_j,a_array_value)
end end

2
src/FourIdx/four_index_zmq.irp.f
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@ -20,8 +20,6 @@ subroutine four_index_transform_zmq(map_a,map_c,matrix_B,LDB, &
integer, intent(in) :: a_start, b_start, c_start, d_start integer, intent(in) :: a_start, b_start, c_start, d_start
integer, intent(in) :: a_end , b_end , c_end , d_end integer, intent(in) :: a_end , b_end , c_end , d_end
double precision, allocatable :: T(:,:), U(:,:,:), V(:,:)
double precision, allocatable :: T2d(:,:), V2d(:,:)
integer :: i_max, j_max, k_max, l_max integer :: i_max, j_max, k_max, l_max
integer :: i_min, j_min, k_min, l_min integer :: i_min, j_min, k_min, l_min
integer :: i, j, k, l, ik, ll integer :: i, j, k, l, ik, ll

2
src/Integrals_Bielec/mo_bi_integrals.irp.f
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@ -133,7 +133,7 @@ BEGIN_PROVIDER [ logical, mo_bielec_integrals_in_map ]
! mo_coef, size(mo_coef,1), & ! mo_coef, size(mo_coef,1), &
! 1, 1, 1, 1, ao_num, ao_num, ao_num, ao_num, & ! 1, 1, 1, 1, ao_num, ao_num, ao_num, ao_num, &
! 1, 1, 1, 1, mo_num, mo_num, mo_num, mo_num) ! 1, 1, 1, 1, mo_num, mo_num, mo_num, mo_num)
!
! call four_index_transform(ao_integrals_map,mo_integrals_map, & ! call four_index_transform(ao_integrals_map,mo_integrals_map, &
! mo_coef, size(mo_coef,1), & ! mo_coef, size(mo_coef,1), &
! 1, 1, 1, 1, ao_num, ao_num, ao_num, ao_num, & ! 1, 1, 1, 1, ao_num, ao_num, ao_num, ao_num, &