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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev

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This commit is contained in:
Anthony Scemama 2021-04-27 16:43:39 +02:00
commit 4eb2ce9f7f
6 changed files with 35 additions and 22 deletions
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2
etc/qp.rc
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@ -93,7 +93,7 @@ function qp()
"prompt")
shift
python2 $QP_ROOT/scripts/hello.py
python3 $QP_ROOT/scripts/hello.py
function _check_ezfio() {
if [[ -d ${EZFIO_FILE} ]] ; then
printf "\e[0;32m|${EZFIO_FILE}>\e[m"

3
src/cipsi/pt2_stoch_routines.irp.f
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@ -15,7 +15,7 @@ END_PROVIDER
pt2_n_tasks_max = min(pt2_n_tasks_max,1+N_det_generators/10000)
call write_int(6,pt2_n_tasks_max,'pt2_n_tasks_max')
pt2_F(:) = int(sqrt(float(pt2_n_tasks_max)))
pt2_F(:) = max(int(sqrt(float(pt2_n_tasks_max))),1)
do i=1,pt2_n_0(1+pt2_N_teeth/4)
pt2_F(i) = pt2_n_tasks_max*pt2_min_parallel_tasks
enddo
@ -26,7 +26,6 @@ END_PROVIDER
pt2_F(i) = 1
enddo
END_PROVIDER
BEGIN_PROVIDER [ integer, pt2_N_teeth ]

27
src/cipsi/run_pt2_slave.irp.f
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@ -103,7 +103,7 @@ subroutine run_pt2_slave_small(thread,iproc,energy)
if (n_tasks == 0) exit
do k=1,n_tasks
read (task(k),*) subset(k), i_generator(k), N
call sscanf_ddd(task(k), subset(k), i_generator(k), N)
enddo
if (b%N == 0) then
! Only first time
@ -183,9 +183,9 @@ subroutine run_pt2_slave_large(thread,iproc,energy)
type(selection_buffer) :: b
logical :: done, buffer_ready
type(pt2_type) :: pt2_data(1)
type(pt2_type) :: pt2_data
integer :: n_tasks, k, N
integer :: i_generator(1), subset
integer :: i_generator, subset
integer :: bsize ! Size of selection buffers
logical :: sending
@ -220,7 +220,11 @@ subroutine run_pt2_slave_large(thread,iproc,energy)
endif
if (n_tasks == 0) exit
read (task,*) subset, i_generator(1), N
call sscanf_ddd(task, subset, i_generator, N)
if( pt2_F(i_generator) <= 0 .or. pt2_F(i_generator) > N_det ) then
print *, irp_here
stop 'bug in selection'
endif
if (b%N == 0) then
! Only first time
bsize = min(N, (elec_alpha_num * (mo_num-elec_alpha_num))**2)
@ -232,15 +236,10 @@ subroutine run_pt2_slave_large(thread,iproc,energy)
double precision :: time0, time1
call wall_time(time0)
call pt2_alloc(pt2_data(1),N_states)
call pt2_alloc(pt2_data,N_states)
b%cur = 0
!double precision :: time2
!call wall_time(time2)
call select_connected(i_generator(1),energy,pt2_data(1),b,subset,pt2_F(i_generator(1)))
!call wall_time(time1)
!print *, i_generator(1), time1-time2, n_tasks, pt2_F(i_generator(1))
call select_connected(i_generator,energy,pt2_data,b,subset,pt2_F(i_generator))
call wall_time(time1)
!print *, '-->', i_generator(1), time1-time0, n_tasks
integer, external :: tasks_done_to_taskserver
if (tasks_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id,n_tasks) == -1) then
@ -255,14 +254,14 @@ subroutine run_pt2_slave_large(thread,iproc,energy)
call omp_unset_lock(global_selection_buffer_lock)
if ( iproc == 1 ) then
call omp_set_lock(global_selection_buffer_lock)
call push_pt2_results_async_send(zmq_socket_push, i_generator, pt2_data, global_selection_buffer, task_id, n_tasks,sending)
call push_pt2_results_async_send(zmq_socket_push, i_generator, pt2_data, global_selection_buffer, task_id, 1,sending)
global_selection_buffer%cur = 0
call omp_unset_lock(global_selection_buffer_lock)
else
call push_pt2_results_async_send(zmq_socket_push, i_generator, pt2_data, b, task_id, n_tasks,sending)
call push_pt2_results_async_send(zmq_socket_push, i_generator, pt2_data, b, task_id, 1,sending)
endif
call pt2_dealloc(pt2_data(1))
call pt2_dealloc(pt2_data)
end do
call push_pt2_results_async_recv(zmq_socket_push,b%mini,sending)

13
src/cipsi/slave_cipsi.irp.f
View File

@ -122,7 +122,7 @@ subroutine run_slave_main
IRP_ENDIF
if (zmq_get_dvector(zmq_to_qp_run_socket,1,'selection_weight',selection_weight,N_states) == -1) cycle
pt2_e0_denominator(1:N_states) = energy(1:N_states)
TOUCH pt2_e0_denominator state_average_weight threshold_generators selection_weight
TOUCH pt2_e0_denominator state_average_weight threshold_generators selection_weight psi_det psi_coef
if (mpi_master) then
print *, 'N_det', N_det
@ -230,7 +230,8 @@ subroutine run_slave_main
IRP_ENDIF
if (zmq_get_dvector(zmq_to_qp_run_socket,1,'selection_weight',selection_weight,N_states) == -1) cycle
pt2_e0_denominator(1:N_states) = energy(1:N_states)
SOFT_TOUCH pt2_e0_denominator state_average_weight pt2_stoch_istate threshold_generators selection_weight
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
call wall_time(t1)
call write_double(6,(t1-t0),'Broadcast time')
@ -300,7 +301,13 @@ subroutine run_slave_main
PROVIDE det_to_configuration
endif
PROVIDE global_selection_buffer
PROVIDE global_selection_buffer pt2_N_teeth pt2_F N_det_generators
PROVIDE psi_bilinear_matrix_columns_loc psi_det_alpha_unique psi_det_beta_unique
PROVIDE psi_bilinear_matrix_rows psi_det_sorted_order psi_bilinear_matrix_order
PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns
PROVIDE psi_bilinear_matrix_transp_order psi_selectors_coef_transp psi_det_sorted
PROVIDE psi_det_hii selection_weight pseudo_sym pt2_min_parallel_tasks
if (mpi_master) then
print *, 'Running PT2'
endif

10
src/csf/tree_utils.h
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@ -22,7 +22,15 @@ struct bin_tree {
int NBF;
};
#include <cblas.h>
typedef enum {CblasRowMajor=101, CblasColMajor=102} CBLAS_LAYOUT;
typedef enum {CblasNoTrans=111, CblasTrans=112, CblasConjTrans=113} CBLAS_TRANSPOSE;
typedef CBLAS_LAYOUT CBLAS_ORDER;
void cblas_dgemm(CBLAS_LAYOUT layout, CBLAS_TRANSPOSE TransA,
CBLAS_TRANSPOSE TransB, const int M, const int N,
const int K, const double alpha, const double *A,
const int lda, const double *B, const int ldb,
const double beta, double *C, const int ldc);
#define MAX_SOMO 32

2
src/fci/fci.irp.f
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@ -46,7 +46,7 @@ program fci
endif
else
PROVIDE mo_two_e_integrals_in_map
PROVIDE mo_two_e_integrals_in_map pt2_min_parallel_tasks
call run_slave_cipsi