Merge branch 'develop' of https://github.com/QuantumPackage/qp2

.travis.yml

@@ -21,6 +21,7 @@ addons:
     - gcc
     - liblapack-dev
     - libblas-dev
+    - wget
 
 env:
   - OPAMROOT=$HOME/.opam

GITHUB.md

@@ -5,11 +5,6 @@ master
   The current up-to-date working branch, that users download It should
   only contain the latest release and bug fixes.
 
-documentation
-  It is a fork of the *master* branch, but with the `/docs` directory
-  containing the sources built properly for the ReadTheDocs website
-  documentation.
-
 develop
   It is a fork of the *master* branch with new developments that will be
   merged in the *master* branch for the next release.

README.md

@@ -8,12 +8,13 @@ A programming environment for wave function methods
 
 * [Visit the web site](https://quantumpackage.github.io/qp2)
 * [Download the latest release](http://github.com/QuantumPackage/qp2/releases)
-* [Read the documentation](https://quantum-package-scemamamaster.readthedocs.io/) **TODO**
+* [Read the documentation](https://quantum-package.readthedocs.io) 
 
 # Build status
 
-* Master: [![Build Status](https://travis-ci.org/QuantumPackage/qp2.svg?branch=master)](https://travis-ci.org/QuantumPackage/qp2)
+* Master: [![master build status](https://travis-ci.org/QuantumPackage/qp2.svg?branch=master)](https://travis-ci.org/QuantumPackage/qp2)
-* Development branch : [![Build Status](https://travis-ci.org/QuantumPackage/qp2.svg?branch=develop)](https://travis-ci.org/QuantumPackage/qp2)
+* Development branch : [![dev build status](https://travis-ci.org/QuantumPackage/qp2.svg?branch=develop)](https://travis-ci.org/QuantumPackage/qp2)
+* Documentation [![Doc Status](https://quantum-package.readthedocs.io/en/latest/?badge=master)
 
 
 # Credits

external/.gitignore

@@ -0,0 +1,2 @@
+*
+

ocaml/.gitignore

@@ -0,0 +1,36 @@
+_build
+element_create_db
+element_create_db.byte
+ezfio.ml
+.gitignore
+Git.ml
+Input_ao_one_e_ints.ml
+Input_ao_two_e_erf_ints.ml
+Input_ao_two_e_ints.ml
+Input_auto_generated.ml
+Input_becke_numerical_grid.ml
+Input_davidson.ml
+Input_density_for_dft.ml
+Input_determinants.ml
+Input_dft_keywords.ml
+Input_dressing.ml
+Input_mo_one_e_ints.ml
+Input_mo_two_e_erf_ints.ml
+Input_mo_two_e_ints.ml
+Input_nuclei.ml
+Input_perturbation.ml
+Input_pseudo.ml
+Input_scf_utils.ml
+qp_create_ezfio
+qp_create_ezfio.native
+qp_edit
+qp_edit.ml
+qp_edit.native
+qp_print_basis
+qp_print_basis.native
+qp_run
+qp_run.native
+qp_set_mo_class
+qp_set_mo_class.native
+qptypes_generator.byte
+Qptypes.ml

plugins/.gitignore

@@ -0,0 +1,2 @@
+*
+

src/davidson/davidson_parallel.irp.f

@@ -37,43 +37,46 @@ subroutine davidson_run_slave(thread,iproc)
   integer, external              :: connect_to_taskserver
   integer, external              :: zmq_get_N_states_diag
 
-
+  PROVIDE mpi_rank
   zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
+  zmq_socket_push      = new_zmq_push_socket(thread)
+
 
   integer :: ierr, doexit
-  doexit = 0
+  do
-  if (connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread) == -1) then
+    doexit = 0
-    call sleep(1)
     if (connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread) == -1) then
-      doexit=1
+      call sleep( int(1.5+float(mpi_rank)/10.) )
+      if (connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread) == -1) then
+        doexit=1
+      endif
     endif
-  endif
 
-  IRP_IF MPI
+    IRP_IF MPI
-    include 'mpif.h'
+      include 'mpif.h'
-    integer :: sendbuf, recvbuf
+      integer :: sendbuf, recvbuf
-    sendbuf = doexit
+      sendbuf = doexit
-    recvbuf = doexit
+      recvbuf = doexit
-    call MPI_ALLREDUCE(sendbuf, recvbuf, 1, MPI_INTEGER, MPI_SUM, MPI_COMM_WORLD, ierr)
+      call MPI_ALLREDUCE(sendbuf, recvbuf, 1, MPI_INTEGER, MPI_SUM, MPI_COMM_WORLD, ierr)
-    if (ierr /= MPI_SUCCESS) then
+      if (ierr /= MPI_SUCCESS) then
-      print *,  irp_here//': Unable to reduce '
+        print *,  irp_here//': Unable to reduce '
-      stop -1
+        stop -1
+      endif
+      doexit = recvbuf
+    IRP_ENDIF
+
+    if (doexit == 0) then
+        exit
+    else
+        print *,  irp_here, ': retrying connection (', doexit, ')'
     endif
-    doexit = recvbuf
+  enddo
-  IRP_ENDIF
-
-  if (doexit > 0) then
-      call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
-      return
-  endif
-
-  zmq_socket_push      = new_zmq_push_socket(thread)
 
   do
     if (zmq_get_N_states_diag(zmq_to_qp_run_socket, 1) /= -1) then
       exit
     endif
-    print *,  'Waiting for N_states_diag in ', irp_here
+    print *,  irp_here, ': Waiting for N_states_diag'
     call sleep(1)
   enddo
   call davidson_slave_work(zmq_to_qp_run_socket, zmq_socket_push, N_states_diag, N_det, worker_id)
@@ -82,6 +85,7 @@ subroutine davidson_run_slave(thread,iproc)
   if (disconnect_from_taskserver(zmq_to_qp_run_socket,worker_id) == -1) then
     call sleep(1)
     if (disconnect_from_taskserver(zmq_to_qp_run_socket,worker_id) == -1) then
+      print *,  irp_here, ': disconnect failed'
       continue
     endif
   endif