Fixed travis

TODO

@@ -0,0 +1,45 @@
+* Virer tous les modules qui sont dans plugins
+* Permettre aux utilisateurs de facilement deposer des plugins dans plugins via une commande
+* Permettre de descendre plus bas dans l'arborescence de plugins pour permettre des `git clone` dans le 
+  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
+
+* Plus de tests:
+
+  * CIS
+  * CISD
+  * Multi-state
+  * >1000 dets
+  * Davidson 
+  * Lapack
+  * Extrapolation
+  * DFT?
+
+
+* User doc:
+
+  * qp_create_ezfio_from_xyz
+  * qp_set_frozen_core 
+  * qp_set_mo_class
+  * qp_edit
+  * qp_convert
+  * Interfaces : molden/fcidump
+  * Natural orbitals
+  * Excited states
+  * Parameters for Hartree-Fock
+  * Parameters for Davidson
+  * Running in parallel
+  * Parameters for selection (Generators/selectors)
+
+* Programmers doc:
+
+  * Pointer to IRPF90 tutorial
+  * Fetch all README.rst files, and IRP documentation via scripts to replace old README.rst
+  * Example : Simple Hartree-Fock program from scratch

src/FCI/FCI.irp.f

@@ -72,7 +72,7 @@ program fci_zmq
         threshold_selectors = 1.d0
         threshold_generators = 1.d0 
         SOFT_TOUCH threshold_selectors threshold_generators
-        call ZMQ_pt2(CI_energy, pt2,relative_error,error) ! Stochastic PT2
+        call ZMQ_pt2(CI_energy(1:N_states), pt2,relative_error,error) ! Stochastic PT2
         threshold_selectors = threshold_selectors_save
         threshold_generators = threshold_generators_save
         SOFT_TOUCH threshold_selectors threshold_generators
@@ -85,11 +85,11 @@ program fci_zmq
 
       N_states_p = min(N_det,N_states)
 
-      call ezfio_set_fci_energy_pt2(CI_energy+pt2)
+      call ezfio_set_fci_energy_pt2(CI_energy(1:N_states)+pt2)
       call write_double(6,correlation_energy_ratio, 'Correlation ratio')
-      call print_summary(CI_energy,pt2,error)
-      call save_iterations(CI_energy,pt2,N_det) 
-      call print_extrapolated_energy(CI_energy,pt2)
+      call print_summary(CI_energy(1:N_states),pt2,error)
+      call save_iterations(CI_energy(1:N_states),pt2,N_det) 
+      call print_extrapolated_energy(CI_energy(1:N_states),pt2)
       N_iter += 1
 
       n_det_before = N_det
@@ -113,7 +113,7 @@ program fci_zmq
       end if
       call diagonalize_CI
       call save_wavefunction
-      call ezfio_set_fci_energy(CI_energy)
+      call ezfio_set_fci_energy(CI_energy(1:N_states))
     enddo
   endif
 
@@ -121,8 +121,8 @@ program fci_zmq
       threshold_davidson = threshold_davidson_in
       call diagonalize_CI
       call save_wavefunction
-      call ezfio_set_fci_energy(CI_energy)
-      call ezfio_set_fci_energy_pt2(CI_energy+pt2)
+      call ezfio_set_fci_energy(CI_energy(1:N_states))
+      call ezfio_set_fci_energy_pt2(CI_energy(1:N_states)+pt2)
   endif
 
   if (do_pt2) then
@@ -134,16 +134,16 @@ program fci_zmq
     threshold_selectors = threshold_selectors_save
     threshold_generators = threshold_generators_save
     SOFT_TOUCH threshold_selectors threshold_generators
-    call ezfio_set_fci_energy(CI_energy)
-    call ezfio_set_fci_energy_pt2(CI_energy+pt2)
+    call ezfio_set_fci_energy(CI_energy(1:N_states))
+    call ezfio_set_fci_energy_pt2(CI_energy(1:N_states)+pt2)
   endif
   print *,  'N_det             = ', N_det
   print *,  'N_states          = ', N_states
   print*,   'correlation_ratio = ', correlation_energy_ratio
 
 
-  call save_iterations(CI_energy,pt2,N_det) 
+  call save_iterations(CI_energy(1:N_states),pt2,N_det) 
   call write_double(6,correlation_energy_ratio, 'Correlation ratio')
-  call print_summary(CI_energy,pt2,error)
+  call print_summary(CI_energy(1:N_states),pt2,error)
 
 end

src/Tools/molden.irp.f

@@ -117,10 +117,10 @@ subroutine write_Mo_basis(i_unit_output)
  integer :: i,j,k,l, getUnitAndOpen
  integer :: i_5,i_mod
 
- write(i_unit_output,*),'          ----------------------'
- write(i_unit_output,*),'          MCSCF NATURAL ORBITALS'
- write(i_unit_output,*),'          ----------------------'
- write(i_unit_output,*),'                                '
+ write(i_unit_output,*) '          ----------------------'
+ write(i_unit_output,*) '          MCSCF NATURAL ORBITALS'
+ write(i_unit_output,*) '          ----------------------'
+ write(i_unit_output,*) '                                '
 
  do j = 1, mo_tot_num
   write(i_unit_output,'(18X,I3)')j