LCPQ/quantum_package
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Merge branch 'master' into garniron-alpha_factory

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This commit is contained in:
Anthony Scemama 2018-05-22 18:14:58 +02:00
commit 72b0c84cb6
6 changed files with 52 additions and 19 deletions
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2
configure vendored
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@ -138,7 +138,7 @@ zeromq = Info(
default_path=join(QP_ROOT_LIB, "libzmq.a")) default_path=join(QP_ROOT_LIB, "libzmq.a"))
gmp= Info( gmp= Info(
url='https://gmplib.org/download/gmp/gmp-6.1.2.tar.bz2', url='ftp://ftp.gnu.org/gnu/gmp/gmp-6.1.2.tar.bz2',
description=' The GNU Multiple Precision Arithmetic Library', description=' The GNU Multiple Precision Arithmetic Library',
default_path=join(QP_ROOT_LIB, "libgmp.a")) default_path=join(QP_ROOT_LIB, "libgmp.a"))

2
plugins/Full_CI_ZMQ/pt2_slave.irp.f
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@ -57,6 +57,8 @@ subroutine run_wf
PROVIDE psi_bilinear_matrix_rows psi_det_sorted_order psi_bilinear_matrix_order 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_rows_loc psi_bilinear_matrix_transp_columns
PROVIDE psi_bilinear_matrix_transp_order PROVIDE psi_bilinear_matrix_transp_order
psi_energy(1:N_states) = energy(1:N_states)
TOUCH psi_energy
!$OMP PARALLEL PRIVATE(i) !$OMP PARALLEL PRIVATE(i)
i = omp_get_thread_num() i = omp_get_thread_num()

4
plugins/Full_CI_ZMQ/selection_davidson_slave.irp.f
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@ -65,6 +65,8 @@ subroutine run_wf
if (zmq_get_N_det_generators (zmq_to_qp_run_socket, 1) == -1) cycle if (zmq_get_N_det_generators (zmq_to_qp_run_socket, 1) == -1) cycle
if (zmq_get_N_det_selectors(zmq_to_qp_run_socket, 1) == -1) cycle if (zmq_get_N_det_selectors(zmq_to_qp_run_socket, 1) == -1) cycle
if (zmq_get_dvector(zmq_to_qp_run_socket,1,'energy',energy,N_states) == -1) cycle if (zmq_get_dvector(zmq_to_qp_run_socket,1,'energy',energy,N_states) == -1) cycle
psi_energy(1:N_states) = energy(1:N_states)
TOUCH psi_energy
call wall_time(t1) call wall_time(t1)
call write_double(6,(t1-t0),'Broadcast time') call write_double(6,(t1-t0),'Broadcast time')
@ -105,6 +107,8 @@ subroutine run_wf
if (zmq_get_dvector(zmq_to_qp_run_socket,1,'energy',energy,N_states) == -1) cycle if (zmq_get_dvector(zmq_to_qp_run_socket,1,'energy',energy,N_states) == -1) cycle
if (zmq_get_N_det_generators (zmq_to_qp_run_socket, 1) == -1) cycle if (zmq_get_N_det_generators (zmq_to_qp_run_socket, 1) == -1) cycle
if (zmq_get_N_det_selectors(zmq_to_qp_run_socket, 1) == -1) cycle if (zmq_get_N_det_selectors(zmq_to_qp_run_socket, 1) == -1) cycle
psi_energy(1:N_states) = energy(1:N_states)
TOUCH psi_energy
call wall_time(t1) call wall_time(t1)
call write_double(6,(t1-t0),'Broadcast time') call write_double(6,(t1-t0),'Broadcast time')

51
plugins/Full_CI_ZMQ/selection_slave.irp.f
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@ -13,64 +13,81 @@ program selection_slave
end end
subroutine provide_everything subroutine provide_everything
PROVIDE H_apply_buffer_allocated mo_bielec_integrals_in_map psi_det_generators psi_coef_generators psi_det_sorted_bit psi_selectors n_det_generators n_states generators_bitmask zmq_context PROVIDE H_apply_buffer_allocated mo_bielec_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_tot_num N_int fragment_count PROVIDE pt2_e0_denominator mo_tot_num N_int fragment_count ci_energy mpi_master zmq_state zmq_context
PROVIDE psi_det psi_coef
end end
subroutine run_wf subroutine run_wf
use f77_zmq use f77_zmq
implicit none implicit none
IRP_IF MPI
include 'mpif.h'
IRP_ENDIF
integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket
integer(ZMQ_PTR) :: zmq_to_qp_run_socket integer(ZMQ_PTR) :: zmq_to_qp_run_socket
double precision :: energy(N_states) double precision :: energy(N_states)
character*(64) :: states(4) character*(64) :: states(2)
integer :: rc, i, ierr integer :: rc, i, ierr
double precision :: t0, t1
integer, external :: zmq_get_dvector integer, external :: zmq_get_dvector, zmq_get_N_det_generators
integer, external :: zmq_get_psi integer, external :: zmq_get_psi, zmq_get_N_det_selectors
integer, external :: zmq_get_N_states_diag
call provide_everything call provide_everything
zmq_context = f77_zmq_ctx_new () zmq_context = f77_zmq_ctx_new ()
states(1) = 'selection' states(1) = 'selection'
states(2) = 'davidson' states(2) = 'pt2'
states(3) = 'pt2'
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket() zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
do do
call wait_for_states(states,zmq_state,3) call wait_for_states(states,zmq_state,size(states))
print *, trim(zmq_state)
if(trim(zmq_state) == 'Stopped') then if(zmq_state(1:7) == 'Stopped') then
exit exit
else if (trim(zmq_state) == 'selection') then else if (zmq_state(1:9) == 'selection') then
! Selection ! Selection
! --------- ! ---------
print *, 'Selection' call wall_time(t0)
if (zmq_get_psi(zmq_to_qp_run_socket,1) == -1) cycle if (zmq_get_psi(zmq_to_qp_run_socket,1) == -1) cycle
if (zmq_get_N_det_generators (zmq_to_qp_run_socket, 1) == -1) cycle
if (zmq_get_N_det_selectors(zmq_to_qp_run_socket, 1) == -1) cycle
if (zmq_get_dvector(zmq_to_qp_run_socket,1,'energy',energy,N_states) == -1) cycle if (zmq_get_dvector(zmq_to_qp_run_socket,1,'energy',energy,N_states) == -1) cycle
call wall_time(t1)
call write_double(6,(t1-t0),'Broadcast time')
!$OMP PARALLEL PRIVATE(i) !$OMP PARALLEL PRIVATE(i)
i = omp_get_thread_num() i = omp_get_thread_num()
call run_selection_slave(0,i,energy) call run_selection_slave(0,i,energy)
!$OMP END PARALLEL !$OMP END PARALLEL
print *, 'Selection done' print *, 'Selection done'
else if (trim(zmq_state) == 'pt2') then else if (zmq_state(1:3) == 'pt2') then
! PT2 ! PT2
! --- ! ---
print *, 'PT2' print *, 'PT2'
call wall_time(t0)
if (zmq_get_psi(zmq_to_qp_run_socket,1) == -1) cycle if (zmq_get_psi(zmq_to_qp_run_socket,1) == -1) cycle
if (zmq_get_dvector(zmq_to_qp_run_socket,1,'energy',energy,N_states) == -1) cycle if (zmq_get_dvector(zmq_to_qp_run_socket,1,'energy',energy,N_states) == -1) cycle
if (zmq_get_N_det_generators (zmq_to_qp_run_socket, 1) == -1) cycle
if (zmq_get_N_det_selectors(zmq_to_qp_run_socket, 1) == -1) cycle
call wall_time(t1)
call write_double(6,(t1-t0),'Broadcast time')
logical :: lstop logical :: lstop
lstop = .False. lstop = .False.
@ -82,7 +99,17 @@ subroutine run_wf
endif endif
IRP_IF MPI
call MPI_BARRIER(MPI_COMM_WORLD, ierr)
if (ierr /= MPI_SUCCESS) then
print *, irp_here, 'error in barrier'
endif
IRP_ENDIF
end do end do
IRP_IF MPI
call MPI_finalize(i)
IRP_ENDIF
end end

4
src/Determinants/zmq.irp.f
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@ -304,7 +304,7 @@ integer function zmq_get_psi_det(zmq_to_qp_run_socket, worker_id)
if (ierr /= MPI_SUCCESS) then if (ierr /= MPI_SUCCESS) then
stop 'Unable to broadcast zmq_get_psi_det' stop 'Unable to broadcast zmq_get_psi_det'
endif endif
call broadcast_chunks_bit_kind(psi_det,N_det*N_int*2) call broadcast_chunks_bit_kind(psi_det,size(psi_det))
IRP_ENDIF IRP_ENDIF
end end
@ -353,7 +353,7 @@ integer function zmq_get_psi_coef(zmq_to_qp_run_socket, worker_id)
if (ierr /= MPI_SUCCESS) then if (ierr /= MPI_SUCCESS) then
stop 'Unable to broadcast zmq_get_psi_coef' stop 'Unable to broadcast zmq_get_psi_coef'
endif endif
call broadcast_chunks_double(psi_coef,N_states*N_det) call broadcast_chunks_double(psi_coef,size(psi_coef))
IRP_ENDIF IRP_ENDIF
end end

2
src/Integrals_Bielec/map_integrals.irp.f
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@ -100,7 +100,7 @@ subroutine bielec_integrals_index_reverse(i,j,k,l,i1)
call bielec_integrals_index(i(ii),j(ii),k(ii),l(ii),i2) call bielec_integrals_index(i(ii),j(ii),k(ii),l(ii),i2)
if (i1 /= i2) then if (i1 /= i2) then
print *, i1, i2 print *, i1, i2
print *, i(ii), j(jj), k(jj), l(jj) print *, i(ii), j(ii), k(ii), l(ii)
stop 'bielec_integrals_index_reverse failed' stop 'bielec_integrals_index_reverse failed'
endif endif
endif endif