mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-04 05:03:54 +01:00
171 lines
5.0 KiB
Fortran
171 lines
5.0 KiB
Fortran
program shifted_bk_slave
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Helper program to compute the dress in distributed mode.
|
|
END_DOC
|
|
|
|
read_wf = .False.
|
|
distributed_davidson = .False.
|
|
SOFT_TOUCH read_wf distributed_davidson
|
|
call provide_all
|
|
call switch_qp_run_to_master
|
|
call run_w
|
|
end
|
|
|
|
subroutine provide_all
|
|
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 dress_e0_denominator mo_tot_num N_int ci_energy mpi_master zmq_state zmq_context
|
|
PROVIDE psi_det psi_coef threshold_generators threshold_selectors state_average_weight
|
|
PROVIDE N_det_selectors dress_stoch_istate N_det
|
|
end
|
|
|
|
subroutine run_w
|
|
use f77_zmq
|
|
|
|
implicit none
|
|
IRP_IF MPI
|
|
include 'mpif.h'
|
|
IRP_ENDIF
|
|
|
|
integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket
|
|
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
|
|
double precision :: energy(N_states)
|
|
character*(64) :: states(3)
|
|
character*(64) :: old_state
|
|
integer :: rc, i, ierr
|
|
double precision :: t0, t1
|
|
|
|
integer, external :: zmq_get_dvector, zmq_get_N_det_generators
|
|
integer, external :: zmq_get_ivector
|
|
integer, external :: zmq_get_psi, zmq_get_N_det_selectors, zmq_get_int
|
|
integer, external :: zmq_get_N_states_diag
|
|
|
|
zmq_context = f77_zmq_ctx_new ()
|
|
states(1) = 'selection'
|
|
states(2) = 'davidson'
|
|
states(3) = 'dress'
|
|
old_state = 'Waiting'
|
|
|
|
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
|
|
|
|
PROVIDE psi_det psi_coef threshold_generators threshold_selectors state_average_weight mpi_master
|
|
PROVIDE zmq_state N_det_selectors dress_stoch_istate N_det dress_e0_denominator
|
|
PROVIDE N_det_generators N_states N_states_diag
|
|
IRP_IF MPI
|
|
call MPI_BARRIER(MPI_COMM_WORLD, ierr)
|
|
IRP_ENDIF
|
|
do
|
|
|
|
if (mpi_master) then
|
|
call wait_for_states(states,zmq_state,size(states))
|
|
if (zmq_state(1:64) == old_state(1:64)) then
|
|
call sleep(1)
|
|
cycle
|
|
else
|
|
old_state(1:64) = zmq_state(1:64)
|
|
endif
|
|
print *, trim(zmq_state)
|
|
endif
|
|
|
|
IRP_IF MPI_DEBUG
|
|
print *, irp_here, mpi_rank
|
|
call MPI_BARRIER(MPI_COMM_WORLD, ierr)
|
|
IRP_ENDIF
|
|
IRP_IF MPI
|
|
call MPI_BCAST (zmq_state, 128, MPI_CHARACTER, 0, MPI_COMM_WORLD, ierr)
|
|
if (ierr /= MPI_SUCCESS) then
|
|
print *, irp_here, 'error in broadcast of zmq_state'
|
|
endif
|
|
IRP_ENDIF
|
|
|
|
if(zmq_state(1:7) == 'Stopped') then
|
|
exit
|
|
endif
|
|
|
|
|
|
if (zmq_state(1:8) == 'davidson') then
|
|
|
|
! Davidson
|
|
! --------
|
|
|
|
call wall_time(t0)
|
|
if (zmq_get_psi(zmq_to_qp_run_socket,1) == -1) cycle
|
|
if (zmq_get_N_states_diag(zmq_to_qp_run_socket,1) == -1) cycle
|
|
if (zmq_get_dvector(zmq_to_qp_run_socket,1,'energy',energy,N_states_diag) == -1) cycle
|
|
|
|
call wall_time(t1)
|
|
if (mpi_master) then
|
|
call write_double(6,(t1-t0),'Broadcast time')
|
|
endif
|
|
|
|
call omp_set_nested(.True.)
|
|
call davidson_slave_tcp(0)
|
|
call omp_set_nested(.False.)
|
|
print *, 'Davidson done'
|
|
IRP_IF MPI
|
|
call MPI_BARRIER(MPI_COMM_WORLD, ierr)
|
|
if (ierr /= MPI_SUCCESS) then
|
|
print *, irp_here, 'error in barrier'
|
|
endif
|
|
IRP_ENDIF
|
|
print *, 'All Davidson done'
|
|
|
|
else if (zmq_state(1:5) == 'dress') then
|
|
|
|
! Dress
|
|
! ---
|
|
|
|
call wall_time(t0)
|
|
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,'threshold_generators',threshold_generators,1) == -1) cycle
|
|
|
|
if (zmq_get_dvector(zmq_to_qp_run_socket,1,'threshold_selectors',threshold_selectors,1) == -1) cycle
|
|
|
|
if (zmq_get_dvector(zmq_to_qp_run_socket,1,'energy',energy,N_states) == -1) cycle
|
|
|
|
if (zmq_get_int(zmq_to_qp_run_socket,1,'dress_stoch_istate',dress_stoch_istate) == -1) cycle
|
|
|
|
if (zmq_get_dvector(zmq_to_qp_run_socket,1,'state_average_weight',state_average_weight,N_states) == -1) cycle
|
|
|
|
psi_energy(1:N_states) = energy(1:N_states)
|
|
TOUCH psi_energy state_average_weight dress_stoch_istate threshold_selectors threshold_generators
|
|
if (mpi_master) then
|
|
print *, 'N_det', N_det
|
|
print *, 'N_det_generators', N_det_generators
|
|
print *, 'N_det_selectors', N_det_selectors
|
|
print *, 'psi_energy', psi_energy
|
|
print *, 'dress_stoch_istate', dress_stoch_istate
|
|
print *, 'state_average_weight', state_average_weight
|
|
endif
|
|
|
|
call wall_time(t1)
|
|
call write_double(6,(t1-t0),'Broadcast time')
|
|
|
|
call dress_slave_tcp(0, energy)
|
|
|
|
|
|
IRP_IF MPI
|
|
call MPI_BARRIER(MPI_COMM_WORLD, ierr)
|
|
if (ierr /= MPI_SUCCESS) then
|
|
print *, irp_here, 'error in barrier'
|
|
endif
|
|
IRP_ENDIF
|
|
print *, 'All dress done'
|
|
|
|
endif
|
|
|
|
end do
|
|
IRP_IF MPI
|
|
call MPI_finalize(ierr)
|
|
IRP_ENDIF
|
|
end
|
|
|
|
|
|
|
|
|