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ready for integral driven version - dirty copypastas

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This commit is contained in:
Yann Garniron 2016-07-25 14:10:28 +02:00
parent 98ecbb8a25
commit a117ac1a6b
2 changed files with 531 additions and 414 deletions
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25
plugins/Full_CI_ZMQ/fci_zmq.irp.f
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@ -7,8 +7,8 @@ program fci_zmq
double precision, allocatable :: pt2(:), norm_pert(:), H_pert_diag(:) double precision, allocatable :: pt2(:), norm_pert(:), H_pert_diag(:)
integer :: N_st, degree integer :: N_st, degree
integer :: it, mit(0:5) integer :: it, mit(0:6)
mit = (/1, 268, 1517, 10018, 45096, 100000/) mit = (/1, 246, 1600, 17528, 112067, 519459, 2685970/)
it = 0 it = 0
N_st = N_states N_st = N_states
allocate (pt2(N_st), norm_pert(N_st),H_pert_diag(N_st)) allocate (pt2(N_st), norm_pert(N_st),H_pert_diag(N_st))
@ -41,18 +41,18 @@ program fci_zmq
E_CI_before = CI_energy E_CI_before = CI_energy
do while (N_det < N_det_max.and.maxval(abs(pt2(1:N_st))) > pt2_max) do while (N_det < N_det_max.and.maxval(abs(pt2(1:N_st))) > pt2_max)
n_det_before = N_det n_det_before = N_det
! call H_apply_FCI(pt2, norm_pert, H_pert_diag, N_st) ! call H_apply_FCI(pt2, norm_pert, H_pert_diag, N_st)
it += 1 it += 1
if(it > 5) stop if(it > 6) stop
call ZMQ_selection(mit(it) - mit(it-1), pt2) !(max(N_det*3, 1000-N_det)) call ZMQ_selection(mit(it) - mit(it-1), pt2) ! max(1000-N_det, N_det), pt2)
do i=1, N_det !do i=1, N_det
!if(popcnt(psi_det(1,1,i)) + popcnt(psi_det(2,1,i)) /= 23) stop "ZZ1" -2099.2504682049275 !if(popcnt(psi_det(1,1,i)) + popcnt(psi_det(2,1,i)) /= 23) stop "ZZ1" -2099.2504682049275
!if(popcnt(psi_det(1,2,i)) + popcnt(psi_det(2,2,i)) /= 23) stop "ZZ2" !if(popcnt(psi_det(1,2,i)) + popcnt(psi_det(2,2,i)) /= 23) stop "ZZ2"
do k=1,i-1 ! do k=1,i-1
if(detEq(psi_det(1,1,i), psi_det(1,1,k), N_int)) stop "ATRRGRZER" ! if(detEq(psi_det(1,1,i), psi_det(1,1,k), N_int)) stop "ATRRGRZER"
end do ! end do
end do !end do
PROVIDE psi_coef PROVIDE psi_coef
PROVIDE psi_det PROVIDE psi_det
PROVIDE psi_det_sorted PROVIDE psi_det_sorted
@ -128,11 +128,10 @@ subroutine ZMQ_selection(N, pt2)
integer :: i integer :: i
integer, external :: omp_get_thread_num integer, external :: omp_get_thread_num
double precision, intent(out) :: pt2(N_states) double precision, intent(out) :: pt2(N_states)
call flip_generators() !call flip_generators()
call new_parallel_job(zmq_to_qp_run_socket,'selection') call new_parallel_job(zmq_to_qp_run_socket,'selection')
call create_selection_buffer(N, N*2, b) call create_selection_buffer(N, N*2, b)
do i= N_det_generators, 1, -1 do i= N_det_generators, 1, -1
write(task,*) i, N write(task,*) i, N
call add_task_to_taskserver(zmq_to_qp_run_socket,task) call add_task_to_taskserver(zmq_to_qp_run_socket,task)
@ -149,7 +148,7 @@ subroutine ZMQ_selection(N, pt2)
endif endif
!$OMP END PARALLEL !$OMP END PARALLEL
call end_parallel_job(zmq_to_qp_run_socket, 'selection') call end_parallel_job(zmq_to_qp_run_socket, 'selection')
call flip_generators() !call flip_generators()
call fill_H_apply_buffer_no_selection(b%cur,b%det,N_int,0) !!! PAS DE ROBIN call fill_H_apply_buffer_no_selection(b%cur,b%det,N_int,0) !!! PAS DE ROBIN
call copy_H_apply_buffer_to_wf() call copy_H_apply_buffer_to_wf()
end subroutine end subroutine

920
plugins/Full_CI_ZMQ/selection.irp.f
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