mirror of
https://github.com/LCPQ/quantum_package
synced 2024-06-26 15:12:14 +02:00
257 lines
6.6 KiB
Fortran
257 lines
6.6 KiB
Fortran
|
|
|
|
program fci_zmq
|
|
implicit none
|
|
integer :: i,k
|
|
|
|
|
|
double precision, allocatable :: pt2(:), norm_pert(:), H_pert_diag(:)
|
|
integer :: N_st, degree
|
|
N_st = N_states
|
|
allocate (pt2(N_st), norm_pert(N_st),H_pert_diag(N_st))
|
|
|
|
pt2 = 1.d0
|
|
diag_algorithm = "Lapack"
|
|
|
|
if (N_det > N_det_max) then
|
|
call diagonalize_CI
|
|
call save_wavefunction
|
|
psi_det = psi_det_sorted
|
|
psi_coef = psi_coef_sorted
|
|
N_det = N_det_max
|
|
soft_touch N_det psi_det psi_coef
|
|
call diagonalize_CI
|
|
call save_wavefunction
|
|
print *, 'N_det = ', N_det
|
|
print *, 'N_states = ', N_states
|
|
print *, 'PT2 = ', pt2
|
|
print *, 'E = ', CI_energy
|
|
print *, 'E+PT2 = ', CI_energy+pt2
|
|
print *, '-----'
|
|
endif
|
|
double precision :: i_H_psi_array(N_states),diag_H_mat_elem,h,i_O1_psi_array(N_states)
|
|
double precision :: E_CI_before(N_states)
|
|
|
|
|
|
integer :: n_det_before
|
|
print*,'Beginning the selection ...'
|
|
E_CI_before = CI_energy
|
|
do while (N_det < N_det_max.and.maxval(abs(pt2(1:N_st))) > pt2_max)
|
|
n_det_before = N_det
|
|
! call H_apply_FCI(pt2, norm_pert, H_pert_diag, N_st)
|
|
call ZMQ_selection(max(N_det, 1000-N_det))
|
|
PROVIDE psi_coef
|
|
PROVIDE psi_det
|
|
PROVIDE psi_det_sorted
|
|
|
|
if (N_det > N_det_max) then
|
|
psi_det = psi_det_sorted
|
|
psi_coef = psi_coef_sorted
|
|
N_det = N_det_max
|
|
soft_touch N_det psi_det psi_coef
|
|
endif
|
|
call diagonalize_CI
|
|
call save_wavefunction
|
|
|
|
print *, 'N_det = ', N_det
|
|
print *, 'N_states = ', N_states
|
|
do k = 1, N_states
|
|
print*,'State ',k
|
|
print *, 'PT2 = ', pt2(k)
|
|
print *, 'E = ', CI_energy(k)
|
|
print *, 'E(before)+PT2 = ', E_CI_before(k)+pt2(k)
|
|
enddo
|
|
print *, '-----'
|
|
E_CI_before = CI_energy
|
|
if(N_states.gt.1)then
|
|
print*,'Variational Energy difference'
|
|
do i = 2, N_states
|
|
print*,'Delta E = ',CI_energy(i) - CI_energy(1)
|
|
enddo
|
|
endif
|
|
if(N_states.gt.1)then
|
|
print*,'Variational + perturbative Energy difference'
|
|
do i = 2, N_states
|
|
print*,'Delta E = ',E_CI_before(i)+ pt2(i) - (E_CI_before(1) + pt2(1))
|
|
enddo
|
|
endif
|
|
E_CI_before = CI_energy
|
|
call ezfio_set_full_ci_energy(CI_energy)
|
|
enddo
|
|
N_det = min(N_det_max,N_det)
|
|
touch N_det psi_det psi_coef
|
|
call diagonalize_CI
|
|
! if(do_pt2_end)then
|
|
! print*,'Last iteration only to compute the PT2'
|
|
! threshold_selectors = 1.d0
|
|
! threshold_generators = 0.999d0
|
|
! call H_apply_FCI_PT2(pt2, norm_pert, H_pert_diag, N_st)
|
|
!
|
|
! print *, 'Final step'
|
|
! print *, 'N_det = ', N_det
|
|
! print *, 'N_states = ', N_states
|
|
! print *, 'PT2 = ', pt2
|
|
! print *, 'E = ', CI_energy
|
|
! print *, 'E+PT2 = ', CI_energy+pt2
|
|
! print *, '-----'
|
|
! call ezfio_set_full_ci_energy_pt2(CI_energy+pt2)
|
|
! endif
|
|
call save_wavefunction
|
|
end
|
|
|
|
|
|
|
|
|
|
subroutine ZMQ_selection(N)
|
|
use f77_zmq
|
|
use selection_types
|
|
|
|
implicit none
|
|
|
|
character*(512) :: task
|
|
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
|
|
integer, intent(in) :: N
|
|
type(selection_buffer) :: b
|
|
integer :: i
|
|
integer, external :: omp_get_thread_num
|
|
call new_parallel_job(zmq_to_qp_run_socket,'selection')
|
|
|
|
call create_selection_buffer(N, N*2, b)
|
|
|
|
do i=1, N_det_generators
|
|
write(task,*) i, N
|
|
call add_task_to_taskserver(zmq_to_qp_run_socket,task)
|
|
end do
|
|
|
|
provide nproc
|
|
!$OMP PARALLEL DEFAULT(none) SHARED(b) PRIVATE(i) NUM_THREADS(nproc+1)
|
|
i = omp_get_thread_num()
|
|
if (i==0) then
|
|
call selection_collector(b)
|
|
else
|
|
call selection_dressing_slave_inproc(i)
|
|
endif
|
|
!$OMP END PARALLEL
|
|
call end_parallel_job(zmq_to_qp_run_socket, 'selection')
|
|
call fill_H_apply_buffer_no_selection(b%cur,b%det,N_int,0) !!! PAS DE ROBIN
|
|
call copy_H_apply_buffer_to_wf()
|
|
end subroutine
|
|
|
|
|
|
subroutine selection_dressing_slave_tcp(i)
|
|
implicit none
|
|
integer, intent(in) :: i
|
|
|
|
call selection_slave(0,i)
|
|
end
|
|
|
|
|
|
subroutine selection_dressing_slave_inproc(i)
|
|
implicit none
|
|
integer, intent(in) :: i
|
|
|
|
call selection_slave(1,i)
|
|
end
|
|
|
|
|
|
|
|
! subroutine ZMQ_selection()
|
|
! use f77_zmq
|
|
! implicit none
|
|
! BEGIN_DOC
|
|
! ! Massively parallel Full-CI
|
|
! END_DOC
|
|
!
|
|
! integer :: i,ithread
|
|
! integer(ZMQ_PTR) :: zmq_socket_push
|
|
! integer(ZMQ_PTR), external :: new_zmq_push_socket
|
|
! zmq_context = f77_zmq_ctx_new ()
|
|
! PROVIDE H_apply_buffer_allocated
|
|
!
|
|
! PROVIDE ci_electronic_energy
|
|
! PROVIDE nproc
|
|
! !$OMP PARALLEL PRIVATE(i,ithread,zmq_socket_push) num_threads(nproc+1)
|
|
! ithread = omp_get_thread_num()
|
|
! if (ithread == 0) then
|
|
! call receive_selected_determinants()
|
|
! else
|
|
! zmq_socket_push = new_zmq_push_socket(1)
|
|
!
|
|
! do i=ithread,N_det_generators,nproc
|
|
! print *, i, "/", N_det_generators
|
|
! call select_connected(i, max(100, N_det), ci_electronic_energy,zmq_socket_push)
|
|
! enddo
|
|
!
|
|
! if (ithread == 1) then
|
|
! integer :: rc
|
|
! rc = f77_zmq_send(zmq_socket_push,0,1,0)
|
|
! if (rc /= 1) then
|
|
! stop 'Error sending termination signal'
|
|
! endif
|
|
! endif
|
|
! call end_zmq_push_socket(zmq_socket_push, 1)
|
|
! endif
|
|
! !$OMP END PARALLEL
|
|
! call copy_H_apply_buffer_to_wf()
|
|
! end
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
! program Full_CI_ZMQ
|
|
! use f77_zmq
|
|
! implicit none
|
|
! BEGIN_DOC
|
|
! ! Massively parallel Full-CI
|
|
! END_DOC
|
|
!
|
|
! integer :: i,ithread
|
|
!
|
|
! integer(ZMQ_PTR) :: zmq_socket_push
|
|
! integer(ZMQ_PTR), external :: new_zmq_push_socket
|
|
! zmq_context = f77_zmq_ctx_new ()
|
|
! PROVIDE H_apply_buffer_allocated
|
|
!
|
|
! do while (N_det < N_det_max)
|
|
!
|
|
! PROVIDE ci_electronic_energy
|
|
! PROVIDE nproc
|
|
! !$OMP PARALLEL PRIVATE(i,ithread,zmq_socket_push) num_threads(nproc+1)
|
|
! ithread = omp_get_thread_num()
|
|
! if (ithread == 0) then
|
|
! call receive_selected_determinants()
|
|
! else
|
|
! zmq_socket_push = new_zmq_push_socket(0)
|
|
!
|
|
! do i=ithread,N_det_generators,nproc
|
|
! print *, i , "/", N_det_generators
|
|
! call select_connected(i, 1.d-7, ci_electronic_energy,zmq_socket_push)
|
|
! enddo
|
|
! print *, "END .... "
|
|
!
|
|
! if (ithread == 1) then
|
|
! integer :: rc
|
|
! rc = f77_zmq_send(zmq_socket_push,0,1,0)
|
|
! if (rc /= 1) then
|
|
! stop 'Error sending termination signal'
|
|
! endif
|
|
! endif
|
|
! call end_zmq_push_socket(zmq_socket_push, 0)
|
|
! endif
|
|
! !$OMP END PARALLEL
|
|
! call copy_H_apply_buffer_to_wf()
|
|
! call diagonalize_CI()
|
|
! call save_wavefunction()
|
|
! end do
|
|
!
|
|
! end
|