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https://github.com/QuantumPackage/qp2.git
synced 2024-09-12 02:38:31 +02:00
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
This commit is contained in:
commit
4eb2ce9f7f
@ -93,7 +93,7 @@ function qp()
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"prompt")
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"prompt")
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shift
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shift
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python2 $QP_ROOT/scripts/hello.py
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python3 $QP_ROOT/scripts/hello.py
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function _check_ezfio() {
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function _check_ezfio() {
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if [[ -d ${EZFIO_FILE} ]] ; then
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if [[ -d ${EZFIO_FILE} ]] ; then
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printf "\e[0;32m|${EZFIO_FILE}>\e[m"
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printf "\e[0;32m|${EZFIO_FILE}>\e[m"
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@ -15,7 +15,7 @@ END_PROVIDER
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pt2_n_tasks_max = min(pt2_n_tasks_max,1+N_det_generators/10000)
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pt2_n_tasks_max = min(pt2_n_tasks_max,1+N_det_generators/10000)
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call write_int(6,pt2_n_tasks_max,'pt2_n_tasks_max')
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call write_int(6,pt2_n_tasks_max,'pt2_n_tasks_max')
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pt2_F(:) = int(sqrt(float(pt2_n_tasks_max)))
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pt2_F(:) = max(int(sqrt(float(pt2_n_tasks_max))),1)
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do i=1,pt2_n_0(1+pt2_N_teeth/4)
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do i=1,pt2_n_0(1+pt2_N_teeth/4)
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pt2_F(i) = pt2_n_tasks_max*pt2_min_parallel_tasks
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pt2_F(i) = pt2_n_tasks_max*pt2_min_parallel_tasks
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enddo
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enddo
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@ -26,7 +26,6 @@ END_PROVIDER
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pt2_F(i) = 1
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pt2_F(i) = 1
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enddo
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enddo
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END_PROVIDER
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END_PROVIDER
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BEGIN_PROVIDER [ integer, pt2_N_teeth ]
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BEGIN_PROVIDER [ integer, pt2_N_teeth ]
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@ -103,7 +103,7 @@ subroutine run_pt2_slave_small(thread,iproc,energy)
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if (n_tasks == 0) exit
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if (n_tasks == 0) exit
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do k=1,n_tasks
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do k=1,n_tasks
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read (task(k),*) subset(k), i_generator(k), N
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call sscanf_ddd(task(k), subset(k), i_generator(k), N)
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enddo
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enddo
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if (b%N == 0) then
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if (b%N == 0) then
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! Only first time
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! Only first time
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@ -183,9 +183,9 @@ subroutine run_pt2_slave_large(thread,iproc,energy)
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type(selection_buffer) :: b
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type(selection_buffer) :: b
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logical :: done, buffer_ready
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logical :: done, buffer_ready
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type(pt2_type) :: pt2_data(1)
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type(pt2_type) :: pt2_data
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integer :: n_tasks, k, N
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integer :: n_tasks, k, N
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integer :: i_generator(1), subset
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integer :: i_generator, subset
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integer :: bsize ! Size of selection buffers
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integer :: bsize ! Size of selection buffers
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logical :: sending
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logical :: sending
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@ -220,7 +220,11 @@ subroutine run_pt2_slave_large(thread,iproc,energy)
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endif
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endif
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if (n_tasks == 0) exit
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if (n_tasks == 0) exit
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read (task,*) subset, i_generator(1), N
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call sscanf_ddd(task, subset, i_generator, N)
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if( pt2_F(i_generator) <= 0 .or. pt2_F(i_generator) > N_det ) then
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print *, irp_here
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stop 'bug in selection'
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endif
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if (b%N == 0) then
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if (b%N == 0) then
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! Only first time
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! Only first time
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bsize = min(N, (elec_alpha_num * (mo_num-elec_alpha_num))**2)
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bsize = min(N, (elec_alpha_num * (mo_num-elec_alpha_num))**2)
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@ -232,15 +236,10 @@ subroutine run_pt2_slave_large(thread,iproc,energy)
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double precision :: time0, time1
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double precision :: time0, time1
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call wall_time(time0)
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call wall_time(time0)
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call pt2_alloc(pt2_data(1),N_states)
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call pt2_alloc(pt2_data,N_states)
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b%cur = 0
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b%cur = 0
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!double precision :: time2
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call select_connected(i_generator,energy,pt2_data,b,subset,pt2_F(i_generator))
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!call wall_time(time2)
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call select_connected(i_generator(1),energy,pt2_data(1),b,subset,pt2_F(i_generator(1)))
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!call wall_time(time1)
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!print *, i_generator(1), time1-time2, n_tasks, pt2_F(i_generator(1))
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call wall_time(time1)
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call wall_time(time1)
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!print *, '-->', i_generator(1), time1-time0, n_tasks
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integer, external :: tasks_done_to_taskserver
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integer, external :: tasks_done_to_taskserver
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if (tasks_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id,n_tasks) == -1) then
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if (tasks_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id,n_tasks) == -1) then
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@ -255,14 +254,14 @@ subroutine run_pt2_slave_large(thread,iproc,energy)
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call omp_unset_lock(global_selection_buffer_lock)
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call omp_unset_lock(global_selection_buffer_lock)
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if ( iproc == 1 ) then
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if ( iproc == 1 ) then
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call omp_set_lock(global_selection_buffer_lock)
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call omp_set_lock(global_selection_buffer_lock)
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call push_pt2_results_async_send(zmq_socket_push, i_generator, pt2_data, global_selection_buffer, task_id, n_tasks,sending)
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call push_pt2_results_async_send(zmq_socket_push, i_generator, pt2_data, global_selection_buffer, task_id, 1,sending)
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global_selection_buffer%cur = 0
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global_selection_buffer%cur = 0
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call omp_unset_lock(global_selection_buffer_lock)
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call omp_unset_lock(global_selection_buffer_lock)
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else
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else
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call push_pt2_results_async_send(zmq_socket_push, i_generator, pt2_data, b, task_id, n_tasks,sending)
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call push_pt2_results_async_send(zmq_socket_push, i_generator, pt2_data, b, task_id, 1,sending)
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endif
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endif
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call pt2_dealloc(pt2_data(1))
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call pt2_dealloc(pt2_data)
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end do
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end do
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call push_pt2_results_async_recv(zmq_socket_push,b%mini,sending)
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call push_pt2_results_async_recv(zmq_socket_push,b%mini,sending)
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@ -122,7 +122,7 @@ subroutine run_slave_main
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IRP_ENDIF
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IRP_ENDIF
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if (zmq_get_dvector(zmq_to_qp_run_socket,1,'selection_weight',selection_weight,N_states) == -1) cycle
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if (zmq_get_dvector(zmq_to_qp_run_socket,1,'selection_weight',selection_weight,N_states) == -1) cycle
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pt2_e0_denominator(1:N_states) = energy(1:N_states)
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pt2_e0_denominator(1:N_states) = energy(1:N_states)
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TOUCH pt2_e0_denominator state_average_weight threshold_generators selection_weight
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TOUCH pt2_e0_denominator state_average_weight threshold_generators selection_weight psi_det psi_coef
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if (mpi_master) then
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if (mpi_master) then
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print *, 'N_det', N_det
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print *, 'N_det', N_det
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@ -230,7 +230,8 @@ subroutine run_slave_main
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IRP_ENDIF
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IRP_ENDIF
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if (zmq_get_dvector(zmq_to_qp_run_socket,1,'selection_weight',selection_weight,N_states) == -1) cycle
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if (zmq_get_dvector(zmq_to_qp_run_socket,1,'selection_weight',selection_weight,N_states) == -1) cycle
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pt2_e0_denominator(1:N_states) = energy(1:N_states)
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pt2_e0_denominator(1:N_states) = energy(1:N_states)
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SOFT_TOUCH pt2_e0_denominator state_average_weight pt2_stoch_istate threshold_generators selection_weight
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SOFT_TOUCH pt2_e0_denominator state_average_weight pt2_stoch_istate threshold_generators selection_weight psi_det psi_coef N_det_generators N_det_selectors
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call wall_time(t1)
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call wall_time(t1)
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call write_double(6,(t1-t0),'Broadcast time')
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call write_double(6,(t1-t0),'Broadcast time')
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@ -300,7 +301,13 @@ subroutine run_slave_main
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PROVIDE det_to_configuration
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PROVIDE det_to_configuration
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endif
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endif
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PROVIDE global_selection_buffer
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PROVIDE global_selection_buffer pt2_N_teeth pt2_F N_det_generators
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PROVIDE psi_bilinear_matrix_columns_loc psi_det_alpha_unique psi_det_beta_unique
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PROVIDE psi_bilinear_matrix_rows psi_det_sorted_order psi_bilinear_matrix_order
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PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns
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PROVIDE psi_bilinear_matrix_transp_order psi_selectors_coef_transp psi_det_sorted
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PROVIDE psi_det_hii selection_weight pseudo_sym pt2_min_parallel_tasks
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if (mpi_master) then
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if (mpi_master) then
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print *, 'Running PT2'
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print *, 'Running PT2'
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endif
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endif
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@ -22,7 +22,15 @@ struct bin_tree {
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int NBF;
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int NBF;
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};
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};
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#include <cblas.h>
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typedef enum {CblasRowMajor=101, CblasColMajor=102} CBLAS_LAYOUT;
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typedef enum {CblasNoTrans=111, CblasTrans=112, CblasConjTrans=113} CBLAS_TRANSPOSE;
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typedef CBLAS_LAYOUT CBLAS_ORDER;
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void cblas_dgemm(CBLAS_LAYOUT layout, CBLAS_TRANSPOSE TransA,
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CBLAS_TRANSPOSE TransB, const int M, const int N,
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const int K, const double alpha, const double *A,
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const int lda, const double *B, const int ldb,
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const double beta, double *C, const int ldc);
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#define MAX_SOMO 32
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#define MAX_SOMO 32
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@ -46,7 +46,7 @@ program fci
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endif
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endif
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else
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else
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PROVIDE mo_two_e_integrals_in_map
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PROVIDE mo_two_e_integrals_in_map pt2_min_parallel_tasks
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call run_slave_cipsi
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call run_slave_cipsi
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