mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-23 21:03:56 +01:00
85 lines
2.0 KiB
Fortran
85 lines
2.0 KiB
Fortran
program selection_slave
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Helper program to compute the PT2 in distributed mode.
|
|
END_DOC
|
|
|
|
read_wf = .False.
|
|
SOFT_TOUCH read_wf
|
|
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
|
|
! PROVIDE ci_electronic_energy mo_tot_num N_int
|
|
end
|
|
|
|
subroutine run_wf
|
|
use f77_zmq
|
|
implicit none
|
|
|
|
integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket
|
|
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
|
|
double precision :: energy(N_states_diag)
|
|
character*(64) :: state
|
|
|
|
call provide_everything
|
|
|
|
zmq_context = f77_zmq_ctx_new ()
|
|
zmq_state = 'selection'
|
|
state = 'Waiting'
|
|
|
|
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
|
|
|
|
do
|
|
call wait_for_state(zmq_state,state)
|
|
if(trim(state) /= 'selection') exit
|
|
print *, 'Getting wave function'
|
|
call zmq_get_psi(zmq_to_qp_run_socket,1,energy,N_states_diag)
|
|
|
|
|
|
integer :: rc, i
|
|
|
|
print *, 'Selection slave running'
|
|
|
|
!$OMP PARALLEL PRIVATE(i)
|
|
i = omp_get_thread_num()
|
|
call selection_dressing_slave_tcp(i, energy)
|
|
!$OMP END PARALLEL
|
|
end do
|
|
end
|
|
|
|
subroutine update_energy(energy)
|
|
implicit none
|
|
double precision, intent(in) :: energy(N_states_diag)
|
|
BEGIN_DOC
|
|
! Update energy when it is received from ZMQ
|
|
END_DOC
|
|
integer :: j,k
|
|
do j=1,N_states
|
|
do k=1,N_det
|
|
CI_eigenvectors(k,j) = psi_coef(k,j)
|
|
enddo
|
|
enddo
|
|
call u_0_S2_u_0(CI_eigenvectors_s2,CI_eigenvectors,N_det,psi_det,N_int)
|
|
if (.True.) then
|
|
do k=1,size(ci_electronic_energy)
|
|
ci_electronic_energy(k) = energy(k)
|
|
enddo
|
|
TOUCH ci_electronic_energy CI_eigenvectors_s2 CI_eigenvectors
|
|
endif
|
|
|
|
call write_double(6,ci_energy,'Energy')
|
|
end
|
|
|
|
subroutine selection_dressing_slave_tcp(i,energy)
|
|
implicit none
|
|
double precision, intent(in) :: energy(N_states_diag)
|
|
integer, intent(in) :: i
|
|
|
|
call run_selection_slave(0,i,energy)
|
|
end
|
|
|