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This commit is contained in:
Anthony Scemama 2018-11-28 09:50:39 +01:00
parent 05aee6b8a8
commit b6adf449a4
6 changed files with 84 additions and 14 deletions
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2
INSTALL.rst
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@ -209,7 +209,7 @@ EZFIO
*EZFIO* is the Easy Fortran Input/Output library generator.
* Download EZFIO here : `<https://github.com/scemama/EZFIO/releases/latest>`_ and move
* Download EZFIO here : `<https://gitlab.com/scemama/EZFIO/-/archive/master/EZFIO-master.tar.gz>`_ and move
the downloaded archive in the :file:`${QP_ROOT}/external` directory
* Extract the archive, and rename it as :file:`${QP_ROOT}/external/ezfio`

4
TODO
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@ -4,9 +4,7 @@
repertoire plugins
* Mettre les fichiers de test dans le directory source
* Separer les integrales bielectroniques en AO et MO
* Une facon simple de lancer les calculs en parallele
* Creer une page web pas trop degueu et la mettre ici : http://lcpq.github.io/quantum_package
* Version binaire en tar.gz
* Un module pour lire les integrales Moleculaires depuis un FCIDUMP
* Un module pour lire des integrales Atomiques (voir module de Mimi pour lire les AO Slater)
* Include la DFT si c'est propre
@ -40,8 +38,6 @@
* Programmers doc:
* Fetch all IRP documentation via scripts
* Example : Simple Hartree-Fock program from scratch
* Config file for Cray

4
include/.gitignore vendored
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@ -1,3 +1,7 @@
zmq.h
gmp.h
zconf.h
zconf.h
zlib.h
zmq_utils.h
f77_zmq_free.h

2
plugins/.gitignore vendored Normal file
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@ -0,0 +1,2 @@
*

10
src/MPI/mpi.irp.f
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@ -97,3 +97,13 @@ integer8 ; integer*8 ; 8 ; INTEGER8 ;;
END_TEMPLATE
subroutine mpi_print(string)
implicit none
BEGIN_DOC
! Print string to stdout if the MPI rank is zero.
END_DOC
character*(*) :: string
if (mpi_master) then
print *, string
endif
end

76
src/Slave/slave_cipsi.irp.f
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@ -93,12 +93,33 @@ subroutine run_wf
! ---------
call wall_time(t0)
IRP_IF MPI_DEBUG
call mpi_print('zmq_get_psi')
IRP_ENDIF
if (zmq_get_psi(zmq_to_qp_run_socket,1) == -1) cycle
IRP_IF MPI_DEBUG
call mpi_print('zmq_get_dvector threshold_generators')
IRP_ENDIF
if (zmq_get_dvector(zmq_to_qp_run_socket,1,'threshold_generators',threshold_generators,1) == -1) cycle
IRP_IF MPI_DEBUG
call mpi_print('zmq_get_dvector threshold_selectors')
IRP_ENDIF
if (zmq_get_dvector(zmq_to_qp_run_socket,1,'threshold_selectors',threshold_selectors,1) == -1) cycle
IRP_IF MPI_DEBUG
call mpi_print('zmq_get_dvector energy')
IRP_ENDIF
if (zmq_get_dvector(zmq_to_qp_run_socket,1,'energy',energy,N_states) == -1) cycle
IRP_IF MPI_DEBUG
call mpi_print('zmq_get_N_det_generators')
IRP_ENDIF
if (zmq_get_N_det_generators (zmq_to_qp_run_socket, 1) == -1) cycle
IRP_IF MPI_DEBUG
call mpi_print('zmq_get_N_det_selectors')
IRP_ENDIF
if (zmq_get_N_det_selectors(zmq_to_qp_run_socket, 1) == -1) cycle
IRP_IF MPI_DEBUG
call mpi_print('zmq_get_dvector state_average_weight')
IRP_ENDIF
if (zmq_get_dvector(zmq_to_qp_run_socket,1,'state_average_weight',state_average_weight,N_states) == -1) cycle
psi_energy(1:N_states) = energy(1:N_states)
TOUCH psi_energy state_average_weight threshold_selectors threshold_generators
@ -114,18 +135,21 @@ subroutine run_wf
call wall_time(t1)
call write_double(6,(t1-t0),'Broadcast time')
IRP_IF MPI_DEBUG
call mpi_print('Entering OpenMP section')
IRP_ENDIF
!$OMP PARALLEL PRIVATE(i)
i = omp_get_thread_num()
call run_selection_slave(0,i,energy)
!$OMP END PARALLEL
print *, 'Selection done'
print *, mpi_rank, ': Selection done'
IRP_IF MPI
call MPI_BARRIER(MPI_COMM_WORLD, ierr)
if (ierr /= MPI_SUCCESS) then
print *, irp_here, 'error in barrier'
endif
IRP_ENDIF
print *, 'All selection done'
call mpi_print('----------')
else if (zmq_state(1:8) == 'davidson') then
@ -133,26 +157,33 @@ subroutine run_wf
! --------
call wall_time(t0)
IRP_IF MPI_DEBUG
call mpi_print('zmq_get_N_states_diag')
IRP_ENDIF
if (zmq_get_N_states_diag(zmq_to_qp_run_socket,1) == -1) cycle
IRP_IF MPI_DEBUG
call mpi_print('zmq_get_psi')
IRP_ENDIF
if (zmq_get_psi(zmq_to_qp_run_socket,1) == -1) cycle
IRP_IF MPI_DEBUG
call mpi_print('zmq_get_dvector energy')
IRP_ENDIF
if (zmq_get_dvector(zmq_to_qp_run_socket,1,'energy',energy,N_states_diag) == -1) cycle
call wall_time(t1)
if (mpi_master) then
call write_double(6,(t1-t0),'Broadcast time')
endif
call write_double(6,(t1-t0),'Broadcast time')
call omp_set_nested(.True.)
call davidson_slave_tcp(0)
call omp_set_nested(.False.)
print *, 'Davidson done'
print *, mpi_rank, ': Davidson done'
IRP_IF MPI
call MPI_BARRIER(MPI_COMM_WORLD, ierr)
if (ierr /= MPI_SUCCESS) then
print *, irp_here, 'error in barrier'
endif
IRP_ENDIF
print *, 'All Davidson done'
call mpi_print('----------')
else if (zmq_state(1:3) == 'pt2') then
@ -166,13 +197,37 @@ subroutine run_wf
endif
IRP_ENDIF
call wall_time(t0)
IRP_IF MPI_DEBUG
call mpi_print('zmq_get_psi')
IRP_ENDIF
if (zmq_get_psi(zmq_to_qp_run_socket,1) == -1) cycle
IRP_IF MPI_DEBUG
call mpi_print('zmq_get_N_det_generators')
IRP_ENDIF
if (zmq_get_N_det_generators (zmq_to_qp_run_socket, 1) == -1) cycle
IRP_IF MPI_DEBUG
call mpi_print('zmq_get_N_det_selectors')
IRP_ENDIF
if (zmq_get_N_det_selectors(zmq_to_qp_run_socket, 1) == -1) cycle
IRP_IF MPI_DEBUG
call mpi_print('zmq_get_dvector threshold_generators')
IRP_ENDIF
if (zmq_get_dvector(zmq_to_qp_run_socket,1,'threshold_generators',threshold_generators,1) == -1) cycle
IRP_IF MPI_DEBUG
call mpi_print('zmq_get_dvector threshold_selectors')
IRP_ENDIF
if (zmq_get_dvector(zmq_to_qp_run_socket,1,'threshold_selectors',threshold_selectors,1) == -1) cycle
IRP_IF MPI_DEBUG
call mpi_print('zmq_get_dvector energy')
IRP_ENDIF
if (zmq_get_dvector(zmq_to_qp_run_socket,1,'energy',energy,N_states) == -1) cycle
IRP_IF MPI_DEBUG
call mpi_print('zmq_get_ivector pt2_stoch_istate')
IRP_ENDIF
if (zmq_get_ivector(zmq_to_qp_run_socket,1,'pt2_stoch_istate',pt2_stoch_istate,1) == -1) cycle
IRP_IF MPI_DEBUG
call mpi_print('zmq_get_dvector state_average_weight')
IRP_ENDIF
if (zmq_get_dvector(zmq_to_qp_run_socket,1,'state_average_weight',state_average_weight,N_states) == -1) cycle
psi_energy(1:N_states) = energy(1:N_states)
TOUCH psi_energy state_average_weight pt2_stoch_istate threshold_selectors threshold_generators
@ -194,14 +249,17 @@ subroutine run_wf
endif
IRP_ENDIF
IRP_IF MPI_DEBUG
call mpi_print('Entering OpenMP section')
IRP_ENDIF
if (.true.) then
!$OMP PARALLEL PRIVATE(i)
i = omp_get_thread_num()
call run_pt2_slave(0,i,pt2_e0_denominator)
!$OMP END PARALLEL
endif
print *, 'PT2 done'
FREE state_average_weight
print *, mpi_rank, ': PT2 done'
IRP_IF MPI
call MPI_BARRIER(MPI_COMM_WORLD, ierr)
@ -209,7 +267,7 @@ subroutine run_wf
print *, irp_here, 'error in barrier'
endif
IRP_ENDIF
print *, 'All PT2 done'
call mpi_print('----------')
endif