mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-23 04:43:50 +01:00
MRCC merge with garniroy, broken
This commit is contained in:
parent
a846375d25
commit
44f91e4187
@ -1,15 +0,0 @@
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#!/bin/bash -x
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TARGET=gpi2
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#GPI_OPTIONS=--with-infiniband
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GPI_OPTIONS=--with-ethernet
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function _install()
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{
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cd _build/gpi2
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./install.sh -p $QP_ROOT $GPI_OPTIONS
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cp src/GASPI.f90 $QP_ROOT/plugins/GPI2/
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return 0
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}
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source scripts/build.sh
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@ -1084,6 +1084,8 @@ subroutine H_S2_u_0_mrcc_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,istate_i
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! Begin Specific to dressing
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! Begin Specific to dressing
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! --------------------------
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! --------------------------
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!TODO : DRESSING 1 column
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!$OMP DO
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!$OMP DO
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do ii=1,n_det_ref
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do ii=1,n_det_ref
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i = idx_ref(ii)
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i = idx_ref(ii)
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@ -195,7 +195,7 @@ END_PROVIDER
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if (diag_algorithm == "Davidson") then
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if (diag_algorithm == "Davidson") then
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allocate (eigenvectors(size(CI_eigenvectors_dressed,1),size(CI_eigenvectors_dressed,2)), &
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allocate (eigenvectors(size(CI_eigenvectors_dressed,1),size(CI_eigenvectors_dressed,2)),&
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eigenvalues(size(CI_electronic_energy_dressed,1)))
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eigenvalues(size(CI_electronic_energy_dressed,1)))
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do j=1,min(N_states,N_det)
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do j=1,min(N_states,N_det)
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do i=1,N_det
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do i=1,N_det
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@ -208,7 +208,7 @@ END_PROVIDER
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eigenvectors(i,j) = psi_coef(i,j)
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eigenvectors(i,j) = psi_coef(i,j)
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enddo
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enddo
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enddo
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enddo
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call davidson_diag_mrcc_HS2(psi_det,eigenvectors,&
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call davidson_diag_mrcc_HS2(psi_det,eigenvectors, &
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size(eigenvectors,1), &
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size(eigenvectors,1), &
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eigenvalues,N_det,N_states,N_states_diag,N_int, &
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eigenvalues,N_det,N_states,N_states_diag,N_int, &
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output_determinants,mrcc_state)
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output_determinants,mrcc_state)
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@ -13,8 +13,6 @@ BEGIN_PROVIDER [ double precision, mrcc_E0_denominator, (N_states) ]
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END_DOC
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END_DOC
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if (initialize_mrcc_E0_denominator) then
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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) = 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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call write_double(6,mrcc_E0_denominator(1)+nuclear_repulsion, 'mrcc Energy denominator')
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else
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else
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mrcc_E0_denominator = -huge(1.d0)
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mrcc_E0_denominator = -huge(1.d0)
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@ -1,80 +0,0 @@
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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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@ -11,7 +11,7 @@ subroutine ZMQ_mrcc(E, mrcc, delta, delta_s2, relative_error)
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implicit none
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implicit none
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character(len=64000) :: task
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character(len=64000) :: task
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integer(ZMQ_PTR) :: zmq_to_qp_run_socket, zmq_to_qp_run_socket2
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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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integer, external :: omp_get_thread_num
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double precision, intent(in) :: relative_error, E
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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, intent(out) :: mrcc(N_states)
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@ -23,26 +23,46 @@ subroutine ZMQ_mrcc(E, mrcc, delta, delta_s2, relative_error)
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double precision, external :: omp_get_wtime
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double precision, external :: omp_get_wtime
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double precision :: time
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double precision :: time
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double precision :: w(N_states)
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provide nproc fragment_first fragment_count mo_bielec_integrals_in_map mo_mono_elec_integral mrcc_weight psi_selectors
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provide nproc fragment_first fragment_count mo_bielec_integrals_in_map mo_mono_elec_integral mrcc_weight psi_selectors
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w(:) = 0.d0
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w(mrcc_stoch_istate) = 1.d0
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call update_psi_average_norm_contrib(w)
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print *, '========== ================= ================= ================='
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print *, '========== ================= ================= ================='
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print *, ' Samples Energy Stat. Error Seconds '
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print *, ' Samples Energy Stat. Error Seconds '
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print *, '========== ================= ================= ================='
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print *, '========== ================= ================= ================='
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call new_parallel_job(zmq_to_qp_run_socket,'mrcc')
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call new_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull, 'mrcc')
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call zmq_put_psi(zmq_to_qp_run_socket,1,mrcc_e0_denominator,size(mrcc_e0_denominator))
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! call get_carlo_workbatch(Ncp, tbc, cp, cp_at, cp_N)
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integer, external :: zmq_put_psi
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integer, external :: zmq_put_N_det_generators
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integer, external :: zmq_put_N_det_selectors
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integer, external :: zmq_put_dvector
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do i=1,comb_teeth
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if (zmq_put_psi(zmq_to_qp_run_socket,1) == -1) then
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print *, "TOOTH", first_det_of_teeth(i+1) - first_det_of_teeth(i)
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stop 'Unable to put psi on ZMQ server'
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end do
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endif
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!stop
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if (zmq_put_N_det_generators(zmq_to_qp_run_socket, 1) == -1) then
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stop 'Unable to put N_det_generators on ZMQ server'
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endif
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if (zmq_put_N_det_selectors(zmq_to_qp_run_socket, 1) == -1) then
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stop 'Unable to put N_det_selectors on ZMQ server'
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endif
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if (zmq_put_dvector(zmq_to_qp_run_socket,1,'energy',mrcc_e0_denominator,size(mrcc_e0_denominator)) == -1) then
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stop 'Unable to put energy on ZMQ server'
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endif
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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(ZMQ_PTR), external :: new_zmq_to_qp_run_socket
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integer :: ipos
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integer :: ipos
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@ -52,7 +72,9 @@ subroutine ZMQ_mrcc(E, mrcc, delta, delta_s2, relative_error)
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write(task(ipos:ipos+20),'(I9,1X,I9,''|'')') 0, mrcc_jobs(i)
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write(task(ipos:ipos+20),'(I9,1X,I9,''|'')') 0, mrcc_jobs(i)
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ipos += 20
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ipos += 20
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if (ipos > 63980) then
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if (ipos > 63980) then
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call add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos)))
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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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ipos=1
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endif
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endif
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else
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else
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@ -60,28 +82,34 @@ subroutine ZMQ_mrcc(E, mrcc, delta, delta_s2, relative_error)
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write(task(ipos:ipos+20),'(I9,1X,I9,''|'')') j, mrcc_jobs(i)
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write(task(ipos:ipos+20),'(I9,1X,I9,''|'')') j, mrcc_jobs(i)
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ipos += 20
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ipos += 20
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if (ipos > 63980) then
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if (ipos > 63980) then
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call add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos)))
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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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ipos=1
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endif
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endif
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end do
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end do
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end if
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end if
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end do
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end do
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if (ipos > 1) then
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if (ipos > 1) then
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call add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos)))
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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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endif
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endif
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call zmq_set_running(zmq_to_qp_run_socket)
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if (zmq_set_running(zmq_to_qp_run_socket) == -1) then
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print *, irp_here, ': Failed in zmq_set_running'
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endif
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!$OMP PARALLEL DEFAULT(shared) NUM_THREADS(nproc+1) &
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!$OMP PARALLEL DEFAULT(shared) NUM_THREADS(nproc+1) &
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!$OMP PRIVATE(i)
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!$OMP PRIVATE(i)
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i = omp_get_thread_num()
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i = omp_get_thread_num()
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if (i==0) then
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if (i==0) then
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call mrcc_collector(E, relative_error, delta, delta_s2, mrcc)
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call mrcc_collector(zmq_socket_pull,E(mrcc_stoch_istate), relative_error, delta, delta_s2, mrcc)
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else
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else
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call mrcc_slave_inproc(i)
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call mrcc_slave_inproc(i)
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endif
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endif
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!$OMP END PARALLEL
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!$OMP END PARALLEL
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call end_parallel_job(zmq_to_qp_run_socket, 'mrcc')
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call end_parallel_job(zmq_to_qp_run_socket, zmq_socket_pull, 'mrcc')
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print *, '========== ================= ================= ================='
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print *, '========== ================= ================= ================='
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end subroutine
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end subroutine
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@ -95,13 +123,14 @@ subroutine mrcc_slave_inproc(i)
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end
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end
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subroutine mrcc_collector(E, relative_error, delta, delta_s2, mrcc)
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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 dress_types
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use f77_zmq
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use f77_zmq
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use bitmasks
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use bitmasks
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implicit none
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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(in) :: relative_error, E
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double precision, intent(out) :: mrcc(N_states)
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double precision, intent(out) :: mrcc(N_states)
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double precision, allocatable :: cp(:,:,:,:)
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double precision, allocatable :: cp(:,:,:,:)
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@ -207,9 +236,10 @@ subroutine mrcc_collector(E, relative_error, delta, delta_s2, mrcc)
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end if
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end if
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end do
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end do
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do i=1, ntask
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integer, external :: zmq_delete_tasks
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call zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id(i),more)
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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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end do
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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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time = omp_get_wtime()
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@ -231,6 +261,7 @@ subroutine mrcc_collector(E, relative_error, delta, delta_s2, mrcc)
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!!!!!!!!!!!!
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!!!!!!!!!!!!
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double precision :: su, su2, eqt, avg, E0, val
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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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su = 0d0
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su2 = 0d0
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su2 = 0d0
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@ -253,12 +284,18 @@ subroutine mrcc_collector(E, relative_error, delta, delta_s2, mrcc)
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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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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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! 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 '(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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! print *, "GREPME", cur_cp, E+E0+avg, eqt, time-time0, total_computed
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call zmq_abort(zmq_to_qp_run_socket)
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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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if (zmq_abort(zmq_to_qp_run_socket) == -1) then
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print *, irp_here, ': Error in sending abort signal (2)'
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endif
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endif
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else
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else
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if (cur_cp > old_cur_cp) then
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if (cur_cp > old_cur_cp) then
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old_cur_cp = cur_cp
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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 *, "GREPME", cur_cp, E+E0+avg, eqt, time-time0, total_computed
|
||||||
!print '(G10.3, 2X, F16.7, 2X, G16.3, 2X, F16.4, A20)', Nabove(tooth), avg+E, eqt, time-time0, ''
|
!print '(G10.3, 2X, F16.7, 2X, G16.3, 2X, F16.4, A20)', Nabove(tooth), avg+E, eqt, time-time0, ''
|
||||||
endif
|
endif
|
||||||
endif
|
endif
|
||||||
@ -289,7 +326,6 @@ subroutine mrcc_collector(E, relative_error, delta, delta_s2, mrcc)
|
|||||||
mrcc(1) = E
|
mrcc(1) = E
|
||||||
|
|
||||||
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
|
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
|
||||||
call end_zmq_pull_socket(zmq_socket_pull)
|
|
||||||
end subroutine
|
end subroutine
|
||||||
|
|
||||||
|
|
||||||
|
27
plugins/mrcepa0/mrcc_zmq.irp.f
Normal file
27
plugins/mrcepa0/mrcc_zmq.irp.f
Normal file
@ -0,0 +1,27 @@
|
|||||||
|
program mrsc2sub
|
||||||
|
implicit none
|
||||||
|
double precision, allocatable :: energy(:)
|
||||||
|
allocate (energy(N_states))
|
||||||
|
|
||||||
|
!mrmode : 1=mrcepa0, 2=mrsc2 add, 3=mrcc
|
||||||
|
mrmode = 5
|
||||||
|
|
||||||
|
read_wf = .True.
|
||||||
|
SOFT_TOUCH read_wf
|
||||||
|
call set_generators_bitmasks_as_holes_and_particles
|
||||||
|
if (.True.) then
|
||||||
|
integer :: i,j
|
||||||
|
do j=1,N_states
|
||||||
|
do i=1,N_det
|
||||||
|
psi_coef(i,j) = CI_eigenvectors(i,j)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
SOFT_TOUCH psi_coef
|
||||||
|
endif
|
||||||
|
call run(N_states,energy)
|
||||||
|
if(do_pt2)then
|
||||||
|
call run_pt2(N_states,energy)
|
||||||
|
endif
|
||||||
|
deallocate(energy)
|
||||||
|
end
|
||||||
|
|
@ -47,9 +47,6 @@ subroutine run(N_st,energy)
|
|||||||
enddo
|
enddo
|
||||||
call diagonalize_ci_dressed(lambda)
|
call diagonalize_ci_dressed(lambda)
|
||||||
E_new = mrcc_e0_denominator(1) !sum(ci_energy_dressed(1:N_states))
|
E_new = mrcc_e0_denominator(1) !sum(ci_energy_dressed(1:N_states))
|
||||||
! if (.true.) then
|
|
||||||
! provide delta_ij_mrcc_pouet
|
|
||||||
! endif
|
|
||||||
delta_E = (E_new - E_old)/dble(N_states)
|
delta_E = (E_new - E_old)/dble(N_states)
|
||||||
print *, ''
|
print *, ''
|
||||||
call write_double(6,thresh_mrcc,"thresh_mrcc")
|
call write_double(6,thresh_mrcc,"thresh_mrcc")
|
||||||
|
@ -9,7 +9,6 @@ END_PROVIDER
|
|||||||
|
|
||||||
|
|
||||||
subroutine run_mrcc_slave(thread,iproc,energy)
|
subroutine run_mrcc_slave(thread,iproc,energy)
|
||||||
use dress_types
|
|
||||||
use f77_zmq
|
use f77_zmq
|
||||||
implicit none
|
implicit none
|
||||||
|
|
||||||
@ -184,7 +183,6 @@ end subroutine
|
|||||||
|
|
||||||
|
|
||||||
subroutine pull_mrcc_results(zmq_socket_pull, N, ind, mrcc_detail, delta_loc, task_id, ntask)
|
subroutine pull_mrcc_results(zmq_socket_pull, N, ind, mrcc_detail, delta_loc, task_id, ntask)
|
||||||
use dress_types
|
|
||||||
use f77_zmq
|
use f77_zmq
|
||||||
implicit none
|
implicit none
|
||||||
integer(ZMQ_PTR), intent(in) :: zmq_socket_pull
|
integer(ZMQ_PTR), intent(in) :: zmq_socket_pull
|
||||||
|
Loading…
Reference in New Issue
Block a user