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https://github.com/LCPQ/quantum_package
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@ -209,7 +209,7 @@ EZFIO
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*EZFIO* is the Easy Fortran Input/Output library generator.
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* Download EZFIO here : `<https://github.com/scemama/EZFIO/releases/latest>`_ and move
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* Download EZFIO here : `<https://gitlab.com/scemama/EZFIO/-/archive/master/EZFIO-master.tar.gz>`_ and move
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the downloaded archive in the :file:`${QP_ROOT}/external` directory
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* Extract the archive, and rename it as :file:`${QP_ROOT}/external/ezfio`
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4
TODO
4
TODO
@ -4,9 +4,7 @@
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repertoire plugins
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* Mettre les fichiers de test dans le directory source
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* Separer les integrales bielectroniques en AO et MO
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* Une facon simple de lancer les calculs en parallele
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* Creer une page web pas trop degueu et la mettre ici : http://lcpq.github.io/quantum_package
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* Version binaire en tar.gz
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* Un module pour lire les integrales Moleculaires depuis un FCIDUMP
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* Un module pour lire des integrales Atomiques (voir module de Mimi pour lire les AO Slater)
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* Include la DFT si c'est propre
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@ -40,8 +38,6 @@
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* Programmers doc:
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* Fetch all IRP documentation via scripts
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* Example : Simple Hartree-Fock program from scratch
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* Config file for Cray
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4
include/.gitignore
vendored
4
include/.gitignore
vendored
@ -1,3 +1,7 @@
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zmq.h
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gmp.h
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zconf.h
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zconf.h
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zlib.h
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zmq_utils.h
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f77_zmq_free.h
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2
plugins/.gitignore
vendored
Normal file
2
plugins/.gitignore
vendored
Normal file
@ -0,0 +1,2 @@
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*
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@ -97,3 +97,13 @@ integer8 ; integer*8 ; 8 ; INTEGER8 ;;
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END_TEMPLATE
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subroutine mpi_print(string)
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implicit none
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BEGIN_DOC
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! Print string to stdout if the MPI rank is zero.
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END_DOC
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character*(*) :: string
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if (mpi_master) then
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print *, string
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endif
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end
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@ -93,12 +93,33 @@ subroutine run_wf
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! ---------
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call wall_time(t0)
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IRP_IF MPI_DEBUG
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call mpi_print('zmq_get_psi')
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IRP_ENDIF
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if (zmq_get_psi(zmq_to_qp_run_socket,1) == -1) cycle
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IRP_IF MPI_DEBUG
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call mpi_print('zmq_get_dvector threshold_generators')
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IRP_ENDIF
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if (zmq_get_dvector(zmq_to_qp_run_socket,1,'threshold_generators',threshold_generators,1) == -1) cycle
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IRP_IF MPI_DEBUG
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call mpi_print('zmq_get_dvector threshold_selectors')
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IRP_ENDIF
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if (zmq_get_dvector(zmq_to_qp_run_socket,1,'threshold_selectors',threshold_selectors,1) == -1) cycle
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IRP_IF MPI_DEBUG
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call mpi_print('zmq_get_dvector energy')
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IRP_ENDIF
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if (zmq_get_dvector(zmq_to_qp_run_socket,1,'energy',energy,N_states) == -1) cycle
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IRP_IF MPI_DEBUG
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call mpi_print('zmq_get_N_det_generators')
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IRP_ENDIF
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if (zmq_get_N_det_generators (zmq_to_qp_run_socket, 1) == -1) cycle
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IRP_IF MPI_DEBUG
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call mpi_print('zmq_get_N_det_selectors')
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IRP_ENDIF
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if (zmq_get_N_det_selectors(zmq_to_qp_run_socket, 1) == -1) cycle
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IRP_IF MPI_DEBUG
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call mpi_print('zmq_get_dvector state_average_weight')
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IRP_ENDIF
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if (zmq_get_dvector(zmq_to_qp_run_socket,1,'state_average_weight',state_average_weight,N_states) == -1) cycle
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psi_energy(1:N_states) = energy(1:N_states)
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TOUCH psi_energy state_average_weight threshold_selectors threshold_generators
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@ -114,18 +135,21 @@ subroutine run_wf
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call wall_time(t1)
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call write_double(6,(t1-t0),'Broadcast time')
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IRP_IF MPI_DEBUG
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call mpi_print('Entering OpenMP section')
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IRP_ENDIF
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!$OMP PARALLEL PRIVATE(i)
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i = omp_get_thread_num()
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call run_selection_slave(0,i,energy)
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!$OMP END PARALLEL
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print *, 'Selection done'
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print *, mpi_rank, ': Selection done'
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IRP_IF MPI
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call MPI_BARRIER(MPI_COMM_WORLD, ierr)
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if (ierr /= MPI_SUCCESS) then
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print *, irp_here, 'error in barrier'
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endif
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IRP_ENDIF
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print *, 'All selection done'
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call mpi_print('----------')
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else if (zmq_state(1:8) == 'davidson') then
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@ -133,26 +157,33 @@ subroutine run_wf
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! --------
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call wall_time(t0)
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IRP_IF MPI_DEBUG
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call mpi_print('zmq_get_N_states_diag')
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IRP_ENDIF
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if (zmq_get_N_states_diag(zmq_to_qp_run_socket,1) == -1) cycle
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IRP_IF MPI_DEBUG
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call mpi_print('zmq_get_psi')
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IRP_ENDIF
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if (zmq_get_psi(zmq_to_qp_run_socket,1) == -1) cycle
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IRP_IF MPI_DEBUG
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call mpi_print('zmq_get_dvector energy')
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IRP_ENDIF
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if (zmq_get_dvector(zmq_to_qp_run_socket,1,'energy',energy,N_states_diag) == -1) cycle
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call wall_time(t1)
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if (mpi_master) then
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call write_double(6,(t1-t0),'Broadcast time')
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endif
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call omp_set_nested(.True.)
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call davidson_slave_tcp(0)
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call omp_set_nested(.False.)
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print *, 'Davidson done'
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print *, mpi_rank, ': Davidson done'
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IRP_IF MPI
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call MPI_BARRIER(MPI_COMM_WORLD, ierr)
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if (ierr /= MPI_SUCCESS) then
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print *, irp_here, 'error in barrier'
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endif
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IRP_ENDIF
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print *, 'All Davidson done'
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call mpi_print('----------')
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else if (zmq_state(1:3) == 'pt2') then
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@ -166,13 +197,37 @@ subroutine run_wf
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endif
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IRP_ENDIF
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call wall_time(t0)
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IRP_IF MPI_DEBUG
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call mpi_print('zmq_get_psi')
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IRP_ENDIF
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if (zmq_get_psi(zmq_to_qp_run_socket,1) == -1) cycle
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IRP_IF MPI_DEBUG
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call mpi_print('zmq_get_N_det_generators')
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IRP_ENDIF
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if (zmq_get_N_det_generators (zmq_to_qp_run_socket, 1) == -1) cycle
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IRP_IF MPI_DEBUG
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call mpi_print('zmq_get_N_det_selectors')
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IRP_ENDIF
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if (zmq_get_N_det_selectors(zmq_to_qp_run_socket, 1) == -1) cycle
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IRP_IF MPI_DEBUG
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call mpi_print('zmq_get_dvector threshold_generators')
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IRP_ENDIF
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if (zmq_get_dvector(zmq_to_qp_run_socket,1,'threshold_generators',threshold_generators,1) == -1) cycle
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IRP_IF MPI_DEBUG
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call mpi_print('zmq_get_dvector threshold_selectors')
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IRP_ENDIF
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if (zmq_get_dvector(zmq_to_qp_run_socket,1,'threshold_selectors',threshold_selectors,1) == -1) cycle
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IRP_IF MPI_DEBUG
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call mpi_print('zmq_get_dvector energy')
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IRP_ENDIF
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if (zmq_get_dvector(zmq_to_qp_run_socket,1,'energy',energy,N_states) == -1) cycle
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IRP_IF MPI_DEBUG
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call mpi_print('zmq_get_ivector pt2_stoch_istate')
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IRP_ENDIF
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if (zmq_get_ivector(zmq_to_qp_run_socket,1,'pt2_stoch_istate',pt2_stoch_istate,1) == -1) cycle
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IRP_IF MPI_DEBUG
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call mpi_print('zmq_get_dvector state_average_weight')
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IRP_ENDIF
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if (zmq_get_dvector(zmq_to_qp_run_socket,1,'state_average_weight',state_average_weight,N_states) == -1) cycle
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psi_energy(1:N_states) = energy(1:N_states)
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TOUCH psi_energy state_average_weight pt2_stoch_istate threshold_selectors threshold_generators
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@ -194,14 +249,17 @@ subroutine run_wf
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endif
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IRP_ENDIF
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IRP_IF MPI_DEBUG
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call mpi_print('Entering OpenMP section')
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IRP_ENDIF
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if (.true.) then
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!$OMP PARALLEL PRIVATE(i)
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i = omp_get_thread_num()
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call run_pt2_slave(0,i,pt2_e0_denominator)
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!$OMP END PARALLEL
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endif
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print *, 'PT2 done'
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FREE state_average_weight
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print *, mpi_rank, ': PT2 done'
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IRP_IF MPI
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call MPI_BARRIER(MPI_COMM_WORLD, ierr)
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@ -209,7 +267,7 @@ subroutine run_wf
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print *, irp_here, 'error in barrier'
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endif
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IRP_ENDIF
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print *, 'All PT2 done'
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call mpi_print('----------')
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endif
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