mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-23 12:56:14 +01:00
168 lines
4.9 KiB
Fortran
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
|
|
|