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quantum_package/plugins/Full_CI_ZMQ/fci_zmq.irp.f

225 lines
6.5 KiB
Fortran
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program fci_zmq
implicit none
integer :: i,j,k
logical, external :: detEq
double precision, allocatable :: pt2(:)
integer :: degree
allocate (pt2(N_states))
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
do k=1,N_states
print*,'State ',k
print *, 'PT2 = ', pt2(k)
print *, 'E = ', CI_energy(k)
print *, 'E+PT2 = ', CI_energy(k) + pt2(k)
print *, '-----'
enddo
endif
double precision :: E_CI_before(N_states)
integer :: n_det_before
print*,'Beginning the selection ...'
E_CI_before(1:N_states) = CI_energy(1:N_states)
do while ( (N_det < N_det_max) .and. (maxval(abs(pt2(1:N_states))) > 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
call diagonalize_CI
call save_wavefunction
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
call diagonalize_CI
call save_wavefunction
endif
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 *, '-----'
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(1:N_states) = CI_energy(1:N_states)
call ezfio_set_full_ci_energy(CI_energy)
enddo
if(do_pt2_end)then
print*,'Last iteration only to compute the PT2'
threshold_selectors = threshold_selectors_pt2
threshold_generators = threshold_generators_pt2
TOUCH threshold_selectors threshold_generators
E_CI_before(1:N_states) = CI_energy(1:N_states)
call ZMQ_selection(0, pt2)
print *, 'Final step'
print *, 'N_det = ', N_det
print *, 'N_states = ', N_states
do k=1,N_states
print *, 'State', k
print *, 'PT2 = ', pt2
print *, 'E = ', E_CI_before
print *, 'E+PT2 = ', E_CI_before+pt2
print *, '-----'
enddo
call ezfio_set_full_ci_energy_pt2(E_CI_before+pt2)
endif
call save_wavefunction
end
subroutine ZMQ_selection(N_in, pt2)
use f77_zmq
use selection_types
implicit none
character*(512) :: task
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
integer, intent(in) :: N_in
type(selection_buffer) :: b
integer :: i, N
integer, external :: omp_get_thread_num
double precision, intent(out) :: pt2(N_states)
if (.True.) then
N = max(N_in,1)
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)
endif
integer :: i_generator, i_generator_start, i_generator_max, step
! step = int(max(1.,10*elec_num/mo_tot_num)
step = int(5000000.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
!$OMP PARALLEL DEFAULT(none) SHARED(b, pt2) PRIVATE(i) NUM_THREADS(nproc+1) shared(ci_electronic_energy_is_built, n_det_generators_is_built, n_states_is_built, n_int_is_built, nproc_is_built)
i = omp_get_thread_num()
if (i==0) then
call selection_collector(b, pt2)
else
call selection_slave_inproc(i)
endif
!$OMP END PARALLEL
call end_parallel_job(zmq_to_qp_run_socket, 'selection')
if (N_in > 0) then
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 make_s2_eigenfunction
endif
end subroutine
subroutine selection_slave_inproc(i)
implicit none
integer, intent(in) :: i
call run_selection_slave(1,i,ci_electronic_energy)
end
subroutine selection_collector(b, pt2)
use f77_zmq
use selection_types
use bitmasks
implicit none
type(selection_buffer), intent(inout) :: b
double precision, intent(out) :: pt2(N_states)
double precision :: pt2_mwen(N_states)
integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
integer(ZMQ_PTR), external :: new_zmq_pull_socket
integer(ZMQ_PTR) :: zmq_socket_pull
integer :: msg_size, rc, more
integer :: acc, i, j, robin, N, ntask
double precision, allocatable :: val(:)
integer(bit_kind), allocatable :: det(:,:,:)
integer, allocatable :: task_id(:)
integer :: done
real :: time, time0
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
zmq_socket_pull = new_zmq_pull_socket()
allocate(val(b%N), det(N_int, 2, b%N), task_id(N_det))
done = 0
more = 1
pt2(:) = 0d0
call CPU_TIME(time0)
do while (more == 1)
call pull_selection_results(zmq_socket_pull, pt2_mwen, val(1), det(1,1,1), N, task_id, ntask)
pt2 += pt2_mwen
do i=1, N
call add_to_selection_buffer(b, det(1,1,i), val(i))
end do
do i=1, ntask
if(task_id(i) == 0) then
print *, "Error in collector"
endif
call zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id(i),more)
end do
done += ntask
call CPU_TIME(time)
! print *, "DONE" , done, time - time0
end do
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
call end_zmq_pull_socket(zmq_socket_pull)
call sort_selection_buffer(b)
end subroutine
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