LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-30 15:15:38 +01:00
Code Releases Activity

Fixed ZMQ stalling because of pseudo_sym

Browse Source
This commit is contained in:
Anthony Scemama 2019-06-04 18:10:56 +02:00
parent 6455b281ff
commit bd9816d6e3
4 changed files with 10 additions and 10 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

4
src/cipsi/pt2_stoch_routines.irp.f
View File

@ -129,13 +129,13 @@ subroutine ZMQ_pt2(E, pt2,relative_error, error, variance, norm, N_in)
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 N_generators_bitmask
PROVIDE psi_det_hii N_generators_bitmask selection_weight pseudo_sym
if (h0_type == 'SOP') then
PROVIDE psi_occ_pattern_hii det_to_occ_pattern
endif
if (N_det < max(1000,N_states)) then
if (N_det < max(4,N_states)) then
pt2=0.d0
variance=0.d0
norm=0.d0

4
src/cipsi/run_selection_slave.irp.f
View File

@ -25,8 +25,8 @@ subroutine run_selection_slave(thread,iproc,energy)
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 N_int pt2_F
PROVIDE psi_selectors_coef_transp psi_det_sorted
PROVIDE psi_bilinear_matrix_transp_order N_int pt2_F pseudo_sym
PROVIDE psi_selectors_coef_transp psi_det_sorted weight_selection
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()

2
src/cipsi/slave_cipsi.irp.f
View File

@ -17,7 +17,7 @@ subroutine provide_everything
PROVIDE H_apply_buffer_allocated mo_two_e_integrals_in_map psi_det_generators psi_coef_generators psi_det_sorted_bit psi_selectors n_det_generators n_states generators_bitmask zmq_context N_states_diag
PROVIDE pt2_e0_denominator mo_num N_int ci_energy mpi_master zmq_state zmq_context
PROVIDE psi_det psi_coef threshold_generators state_average_weight
PROVIDE N_det_selectors pt2_stoch_istate N_det
PROVIDE N_det_selectors pt2_stoch_istate N_det selection_weight pseudo_sym
end
subroutine run_slave_main

10
src/cipsi/zmq_selection.irp.f
View File

@ -21,7 +21,7 @@ subroutine ZMQ_selection(N_in, pt2, variance, norm)
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
PROVIDE psi_bilinear_matrix_transp_order selection_weight pseudo_sym
call new_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull,'selection')
@ -86,7 +86,7 @@ subroutine ZMQ_selection(N_in, pt2, variance, norm)
integer :: nproc_target
if (N_det < 3*nproc) then
nproc_target = N_det/3
nproc_target = N_det/4
else
nproc_target = nproc
endif
@ -157,9 +157,9 @@ subroutine selection_collector(zmq_socket_pull, b, N, pt2, variance, norm)
integer(ZMQ_PTR), intent(in) :: zmq_socket_pull
type(selection_buffer), intent(inout) :: b
integer, intent(in) :: N
double precision, intent(inout) :: pt2(N_states)
double precision, intent(inout) :: variance(N_states)
double precision, intent(inout) :: norm(N_states)
double precision, intent(out) :: pt2(N_states)
double precision, intent(out) :: variance(N_states)
double precision, intent(out) :: norm(N_states)
double precision :: pt2_mwen(N_states)
double precision :: variance_mwen(N_states)
double precision :: norm_mwen(N_states)