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quantum_package/plugins/Full_CI_ZMQ/fci_zmq.irp.f

168 lines
4.9 KiB
Fortran

program fci_zmq
implicit none
integer :: i,k
logical, external :: detEq
double precision, allocatable :: pt2(:), norm_pert(:), H_pert_diag(:)
integer :: N_st, degree
integer(bit_kind) :: chk
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 ZMQ_selection(max(1024-N_det, N_det), pt2)
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
! chk = 0_8
! do i=1, N_det
! do k=1, N_int
! chk = xor(psi_det(k,1,i), chk)
! chk = xor(psi_det(k,2,i), chk)
! end do
! end do
! print *, "CHK ", chk
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 = 0.9999d0
E_CI_before = CI_energy
call ZMQ_selection(1, pt2)
print *, 'Final step'
print *, 'N_det = ', N_det
print *, 'N_states = ', N_states
print *, 'PT2 = ', pt2
print *, 'E = ', E_CI_before
print *, 'E+PT2 = ', E_CI_before+pt2
print *, '-----'
call ezfio_set_full_ci_energy_pt2(E_CI_before+pt2)
endif
call save_wavefunction
end
subroutine ZMQ_selection(N, pt2)
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
double precision, intent(out) :: pt2(N_states)
provide nproc
provide ci_electronic_energy
call new_parallel_job(zmq_to_qp_run_socket,"selection")
call zmq_put_psi(zmq_to_qp_run_socket,1,ci_electronic_energy,size(ci_electronic_energy))
call zmq_set_running(zmq_to_qp_run_socket)
call create_selection_buffer(N, N*2, b)
integer :: i_generator, i_generator_start, i_generator_max, step
! step = int(max(1.,10*elec_num/mo_tot_num)
step = int(10000000.d0 / dble(N_int * N_states * elec_num * elec_num * mo_tot_num * mo_tot_num ))
step = max(1,step)
do i= N_det_generators, 1, -step
i_generator_start = max(i-step+1,1)
i_generator_max = i
write(task,*) i_generator_start, i_generator_max, 1, N
call add_task_to_taskserver(zmq_to_qp_run_socket,task)
end do
!$OMP PARALLEL DEFAULT(none) SHARED(b, pt2) PRIVATE(i) NUM_THREADS(nproc+1) shared(ci_electronic_energy_is_built, n_det_generators_is_built, n_states_is_built, n_int_is_built, nproc_is_built)
i = omp_get_thread_num()
if (i==0) then
call selection_collector(b, pt2)
else
call selection_dressing_slave_inproc(i)
endif
!$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_inproc(i)
implicit none
integer, intent(in) :: i
call selection_slaved(1,i,ci_electronic_energy)
end