mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-08-29 04:12:00 +02:00
Merge branch 'develop' of https://github.com/QuantumPackage/qp2
This commit is contained in:
commit
5329056ef8
@ -21,6 +21,7 @@ addons:
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- gcc
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- liblapack-dev
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- libblas-dev
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- wget
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env:
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- OPAMROOT=$HOME/.opam
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@ -5,11 +5,6 @@ master
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The current up-to-date working branch, that users download It should
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only contain the latest release and bug fixes.
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documentation
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It is a fork of the *master* branch, but with the `/docs` directory
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containing the sources built properly for the ReadTheDocs website
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documentation.
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develop
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It is a fork of the *master* branch with new developments that will be
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merged in the *master* branch for the next release.
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@ -8,12 +8,13 @@ A programming environment for wave function methods
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* [Visit the web site](https://quantumpackage.github.io/qp2)
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* [Download the latest release](http://github.com/QuantumPackage/qp2/releases)
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* [Read the documentation](https://quantum-package-scemamamaster.readthedocs.io/) **TODO**
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* [Read the documentation](https://quantum-package.readthedocs.io)
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# Build status
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* Master: [![Build Status](https://travis-ci.org/QuantumPackage/qp2.svg?branch=master)](https://travis-ci.org/QuantumPackage/qp2)
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* Development branch : [![Build Status](https://travis-ci.org/QuantumPackage/qp2.svg?branch=develop)](https://travis-ci.org/QuantumPackage/qp2)
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* Master: [![master build status](https://travis-ci.org/QuantumPackage/qp2.svg?branch=master)](https://travis-ci.org/QuantumPackage/qp2)
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* Development branch : [![dev build status](https://travis-ci.org/QuantumPackage/qp2.svg?branch=develop)](https://travis-ci.org/QuantumPackage/qp2)
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* Documentation [![Doc Status](https://quantum-package.readthedocs.io/en/latest/?badge=master)
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# Credits
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2
external/.gitignore
vendored
Normal file
2
external/.gitignore
vendored
Normal file
@ -0,0 +1,2 @@
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*
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0
external/Python/.gitignore
vendored
Normal file
0
external/Python/.gitignore
vendored
Normal file
0
lib/.gitignore
vendored
Normal file
0
lib/.gitignore
vendored
Normal file
36
ocaml/.gitignore
vendored
Normal file
36
ocaml/.gitignore
vendored
Normal file
@ -0,0 +1,36 @@
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_build
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element_create_db
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element_create_db.byte
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ezfio.ml
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.gitignore
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Git.ml
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Input_ao_one_e_ints.ml
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Input_ao_two_e_erf_ints.ml
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Input_ao_two_e_ints.ml
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Input_auto_generated.ml
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Input_becke_numerical_grid.ml
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Input_davidson.ml
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Input_density_for_dft.ml
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Input_determinants.ml
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Input_dft_keywords.ml
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Input_dressing.ml
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Input_mo_one_e_ints.ml
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Input_mo_two_e_erf_ints.ml
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Input_mo_two_e_ints.ml
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Input_nuclei.ml
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Input_perturbation.ml
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Input_pseudo.ml
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Input_scf_utils.ml
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qp_create_ezfio
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qp_create_ezfio.native
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qp_edit
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qp_edit.ml
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qp_edit.native
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qp_print_basis
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qp_print_basis.native
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qp_run
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qp_run.native
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qp_set_mo_class
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qp_set_mo_class.native
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qptypes_generator.byte
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Qptypes.ml
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2
plugins/.gitignore
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Normal file
2
plugins/.gitignore
vendored
Normal file
@ -0,0 +1,2 @@
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*
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0
share/.gitignore
vendored
Normal file
0
share/.gitignore
vendored
Normal file
@ -37,43 +37,46 @@ subroutine davidson_run_slave(thread,iproc)
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integer, external :: connect_to_taskserver
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integer, external :: zmq_get_N_states_diag
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PROVIDE mpi_rank
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zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
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zmq_socket_push = new_zmq_push_socket(thread)
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integer :: ierr, doexit
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doexit = 0
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if (connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread) == -1) then
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call sleep(1)
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do
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doexit = 0
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if (connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread) == -1) then
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doexit=1
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call sleep( int(1.5+float(mpi_rank)/10.) )
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if (connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread) == -1) then
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doexit=1
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endif
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endif
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endif
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IRP_IF MPI
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include 'mpif.h'
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integer :: sendbuf, recvbuf
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sendbuf = doexit
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recvbuf = doexit
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call MPI_ALLREDUCE(sendbuf, recvbuf, 1, MPI_INTEGER, MPI_SUM, MPI_COMM_WORLD, ierr)
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if (ierr /= MPI_SUCCESS) then
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print *, irp_here//': Unable to reduce '
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stop -1
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IRP_IF MPI
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include 'mpif.h'
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integer :: sendbuf, recvbuf
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sendbuf = doexit
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recvbuf = doexit
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call MPI_ALLREDUCE(sendbuf, recvbuf, 1, MPI_INTEGER, MPI_SUM, MPI_COMM_WORLD, ierr)
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if (ierr /= MPI_SUCCESS) then
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print *, irp_here//': Unable to reduce '
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stop -1
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endif
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doexit = recvbuf
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IRP_ENDIF
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if (doexit == 0) then
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exit
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else
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print *, irp_here, ': retrying connection (', doexit, ')'
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endif
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doexit = recvbuf
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IRP_ENDIF
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if (doexit > 0) then
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call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
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return
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endif
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zmq_socket_push = new_zmq_push_socket(thread)
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enddo
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do
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if (zmq_get_N_states_diag(zmq_to_qp_run_socket, 1) /= -1) then
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exit
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endif
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print *, 'Waiting for N_states_diag in ', irp_here
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print *, irp_here, ': Waiting for N_states_diag'
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call sleep(1)
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enddo
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call davidson_slave_work(zmq_to_qp_run_socket, zmq_socket_push, N_states_diag, N_det, worker_id)
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@ -82,6 +85,7 @@ subroutine davidson_run_slave(thread,iproc)
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if (disconnect_from_taskserver(zmq_to_qp_run_socket,worker_id) == -1) then
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call sleep(1)
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if (disconnect_from_taskserver(zmq_to_qp_run_socket,worker_id) == -1) then
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print *, irp_here, ': disconnect failed'
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continue
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endif
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endif
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