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https://github.com/LCPQ/quantum_package
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Merge branch 'master' into master
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garniron
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a14e69bdb7
@ -13,6 +13,8 @@ BEGIN_PROVIDER [ double precision, mrcc_E0_denominator, (N_states) ]
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END_DOC
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if (initialize_mrcc_E0_denominator) then
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mrcc_E0_denominator(1:N_states) = psi_energy(1:N_states)
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! mrcc_E0_denominator(1:N_states) = HF_energy - nuclear_repulsion
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! mrcc_E0_denominator(1:N_states) = barycentric_electronic_energy(1:N_states)
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call write_double(6,mrcc_E0_denominator(1)+nuclear_repulsion, 'mrcc Energy denominator')
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else
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mrcc_E0_denominator = -huge(1.d0)
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80
plugins/mrcepa0/ezfio_interface.irp.f
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80
plugins/mrcepa0/ezfio_interface.irp.f
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@ -0,0 +1,80 @@
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! DO NOT MODIFY BY HAND
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! Created by $QP_ROOT/scripts/ezfio_interface/ei_handler.py
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! from file /home/garniron/quantum_package/src/mrcepa0/EZFIO.cfg
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BEGIN_PROVIDER [ logical, perturbative_triples ]
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implicit none
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BEGIN_DOC
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! Compute perturbative contribution of the Triples
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END_DOC
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logical :: has
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PROVIDE ezfio_filename
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call ezfio_has_mrcepa0_perturbative_triples(has)
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if (has) then
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call ezfio_get_mrcepa0_perturbative_triples(perturbative_triples)
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else
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print *, 'mrcepa0/perturbative_triples not found in EZFIO file'
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stop 1
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endif
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, thresh_dressed_ci ]
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implicit none
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BEGIN_DOC
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! Threshold on the convergence of the dressed CI energy
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END_DOC
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logical :: has
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PROVIDE ezfio_filename
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call ezfio_has_mrcepa0_thresh_dressed_ci(has)
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if (has) then
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call ezfio_get_mrcepa0_thresh_dressed_ci(thresh_dressed_ci)
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else
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print *, 'mrcepa0/thresh_dressed_ci not found in EZFIO file'
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stop 1
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endif
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END_PROVIDER
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BEGIN_PROVIDER [ integer, n_it_max_dressed_ci ]
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implicit none
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BEGIN_DOC
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! Maximum number of dressed CI iterations
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END_DOC
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logical :: has
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PROVIDE ezfio_filename
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call ezfio_has_mrcepa0_n_it_max_dressed_ci(has)
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if (has) then
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call ezfio_get_mrcepa0_n_it_max_dressed_ci(n_it_max_dressed_ci)
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else
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print *, 'mrcepa0/n_it_max_dressed_ci not found in EZFIO file'
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stop 1
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endif
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END_PROVIDER
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BEGIN_PROVIDER [ integer, lambda_type ]
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implicit none
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BEGIN_DOC
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! lambda type
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END_DOC
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logical :: has
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PROVIDE ezfio_filename
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call ezfio_has_mrcepa0_lambda_type(has)
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if (has) then
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call ezfio_get_mrcepa0_lambda_type(lambda_type)
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else
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print *, 'mrcepa0/lambda_type not found in EZFIO file'
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stop 1
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endif
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END_PROVIDER
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@ -11,6 +11,7 @@ subroutine ZMQ_mrcc(E, mrcc, delta, delta_s2, relative_error)
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implicit none
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character(len=64000) :: task
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integer(ZMQ_PTR) :: zmq_to_qp_run_socket, zmq_socket_pull
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integer, external :: omp_get_thread_num
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double precision, intent(in) :: relative_error, E
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@ -40,6 +41,7 @@ subroutine ZMQ_mrcc(E, mrcc, delta, delta_s2, relative_error)
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print *, ' Samples Energy Stat. Error Seconds '
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print *, '========== ================= ================= ================='
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call new_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull, 'mrcc')
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integer, external :: zmq_put_psi
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@ -63,7 +65,7 @@ subroutine ZMQ_mrcc(E, mrcc, delta, delta_s2, relative_error)
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! do i=1,comb_teeth
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! print *, "TOOTH", first_det_of_teeth(i+1) - first_det_of_teeth(i)
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! end do
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integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket
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integer :: ipos
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ipos=1
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@ -75,6 +77,7 @@ subroutine ZMQ_mrcc(E, mrcc, delta, delta_s2, relative_error)
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if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos))) == -1) then
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stop 'Unable to add task to task server'
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endif
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ipos=1
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endif
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else
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@ -105,6 +108,7 @@ subroutine ZMQ_mrcc(E, mrcc, delta, delta_s2, relative_error)
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i = omp_get_thread_num()
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if (i==0) then
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call mrcc_collector(zmq_socket_pull,E(mrcc_stoch_istate), relative_error, delta, delta_s2, mrcc)
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else
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call mrcc_slave_inproc(i)
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endif
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@ -123,14 +127,18 @@ subroutine mrcc_slave_inproc(i)
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end
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subroutine mrcc_collector(zmq_socket_pull, E, relative_error, delta, delta_s2, mrcc)
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use dress_types
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use f77_zmq
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use bitmasks
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implicit none
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integer(ZMQ_PTR), intent(in) :: zmq_socket_pull
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double precision, intent(in) :: relative_error, E
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double precision, intent(out) :: mrcc(N_states)
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double precision, allocatable :: cp(:,:,:,:)
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@ -236,11 +244,13 @@ subroutine mrcc_collector(zmq_socket_pull, E, relative_error, delta, delta_s2, m
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end if
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end do
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integer, external :: zmq_delete_tasks
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if (zmq_delete_tasks(zmq_to_qp_run_socket,zmq_socket_pull,task_id,ntask,more) == -1) then
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stop 'Unable to delete tasks'
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endif
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time = omp_get_wtime()
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@ -262,6 +272,7 @@ subroutine mrcc_collector(zmq_socket_pull, E, relative_error, delta, delta_s2, m
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!!!!!!!!!!!!
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double precision :: su, su2, eqt, avg, E0, val
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integer, external :: zmq_abort
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su = 0d0
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su2 = 0d0
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@ -284,6 +295,7 @@ subroutine mrcc_collector(zmq_socket_pull, E, relative_error, delta, delta_s2, m
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if ((dabs(eqt) < relative_error .and. cps_N(cur_cp) >= 30) .or. total_computed == N_det_generators) then
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! Termination
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!print '(G10.3, 2X, F16.7, 2X, G16.3, 2X, F16.4, A20)', Nabove(tooth), avg+E, eqt, time-time0, ''
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! print *, "GREPME", cur_cp, E+E0+avg, eqt, time-time0, total_computed
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if (zmq_abort(zmq_to_qp_run_socket) == -1) then
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call sleep(1)
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@ -296,6 +308,7 @@ subroutine mrcc_collector(zmq_socket_pull, E, relative_error, delta, delta_s2, m
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if (cur_cp > old_cur_cp) then
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old_cur_cp = cur_cp
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! print *, "GREPME", cur_cp, E+E0+avg, eqt, time-time0, total_computed
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!print '(G10.3, 2X, F16.7, 2X, G16.3, 2X, F16.4, A20)', Nabove(tooth), avg+E, eqt, time-time0, ''
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endif
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endif
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@ -326,6 +339,8 @@ subroutine mrcc_collector(zmq_socket_pull, E, relative_error, delta, delta_s2, m
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mrcc(1) = E
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call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
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call end_zmq_pull_socket(zmq_socket_pull)
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end subroutine
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@ -47,6 +47,10 @@ subroutine run(N_st,energy)
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enddo
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call diagonalize_ci_dressed(lambda)
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E_new = mrcc_e0_denominator(1) !sum(ci_energy_dressed(1:N_states))
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! if (.true.) then
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! provide delta_ij_mrcc_pouet
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! endif
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delta_E = (E_new - E_old)/dble(N_states)
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print *, ''
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call write_double(6,thresh_mrcc,"thresh_mrcc")
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