mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-26 14:23:43 +01:00
137 lines
3.6 KiB
Fortran
137 lines
3.6 KiB
Fortran
program selection_slave
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Helper program to compute the PT2 in distributed mode.
|
|
END_DOC
|
|
|
|
read_wf = .False.
|
|
distributed_davidson = .False.
|
|
SOFT_TOUCH read_wf distributed_davidson
|
|
call provide_everything
|
|
call switch_qp_run_to_master
|
|
call run_wf
|
|
end
|
|
|
|
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 n_states_diag
|
|
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
|
|
|
|
subroutine run_wf
|
|
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)
|
|
integer :: rc, i, ierr
|
|
double precision :: t0, t1
|
|
|
|
integer, external :: zmq_get_dvector, zmq_get_N_det_generators
|
|
integer, external :: zmq_get_psi, zmq_get_N_det_selectors
|
|
integer, external :: zmq_get_N_states_diag
|
|
|
|
call provide_everything
|
|
|
|
zmq_context = f77_zmq_ctx_new ()
|
|
states(1) = 'selection'
|
|
states(2) = 'davidson'
|
|
states(3) = 'pt2'
|
|
|
|
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
|
|
|
|
do
|
|
|
|
call wait_for_states(states,zmq_state,size(states))
|
|
print *, trim(zmq_state)
|
|
|
|
if(zmq_state(1:7) == 'Stopped') then
|
|
|
|
exit
|
|
|
|
else if (zmq_state(1:9) == 'selection') then
|
|
|
|
! Selection
|
|
! ---------
|
|
|
|
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,'energy',energy,N_states) == -1) cycle
|
|
|
|
call wall_time(t1)
|
|
call write_double(6,(t1-t0),'Broadcast time')
|
|
|
|
!$OMP PARALLEL PRIVATE(i)
|
|
i = omp_get_thread_num()
|
|
call run_selection_slave(0,i,energy)
|
|
!$OMP END PARALLEL
|
|
print *, 'Selection done'
|
|
|
|
else if (zmq_state(1:8) == 'davidson') then
|
|
|
|
! Davidson
|
|
! --------
|
|
|
|
print *, '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)
|
|
call write_double(6,(t1-t0),'Broadcast time')
|
|
|
|
call omp_set_nested(.True.)
|
|
call davidson_slave_tcp(0)
|
|
call omp_set_nested(.False.)
|
|
print *, 'Davidson done'
|
|
|
|
else if (zmq_state(1:3) == 'pt2') then
|
|
|
|
! PT2
|
|
! ---
|
|
|
|
print *, 'PT2'
|
|
call wall_time(t0)
|
|
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_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
|
|
lstop = .False.
|
|
!$OMP PARALLEL PRIVATE(i)
|
|
i = omp_get_thread_num()
|
|
call run_pt2_slave(0,i,energy,lstop)
|
|
!$OMP END PARALLEL
|
|
print *, 'PT2 done'
|
|
|
|
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
|
|
IRP_IF MPI
|
|
call MPI_finalize(i)
|
|
IRP_ENDIF
|
|
end
|
|
|
|
|
|
|