Merge pull request #41 from scemama/master

TODO

TODO

@@ -1,6 +1,5 @@
 # qp_module
 
-* Change travis test
 * Mettre le fichier LIB
 
 # Web/doc
@@ -14,16 +13,13 @@
 
 # Exterieur
 
-* Molden format : http://cheminf.cmbi.ru.nl/molden/molden_format.html
+* Molden format : http://cheminf.cmbi.ru.nl/molden/molden_format.html : read+write
 * 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)
 
 
 # Tests:
 
-  * CIS
-  * CISD
-  * Multi-state
   * >1000 dets
   * Davidson 
   * Lapack

docs/source/programmers_guide/plugins.rst

@@ -6,6 +6,9 @@ Developing plugins
 Creating a repository of plugins
 --------------------------------
 
+The purpose of :file:`$QP_ROOT/plugins` is to contain local copies of
+external repositories of plugins.
+
 Create a repository, for example :file:`qp_plugins_user`, hosted somewhere
 (GitLab, GitHub, etc...), and clone the repository in the
 :file:`$QP_ROOT/plugins` directory.

scripts/qp_plugins

@@ -85,6 +85,8 @@ def save_new_module(path, l_child):
 """)
 
 def main(arguments):
+    arguments["<name>"] = [ os.path.normpath(name) for name in arguments["<name>"] ]
+
     if arguments["list"]:
         if arguments["-q"]:
             l_result = [ f for f in listdir(QP_PLUGINS) if f not in [ ".gitignore", "local" ] ]
@@ -218,6 +220,8 @@ def main(arguments):
         l_name = [ normalize_case[name.lower()] for name in arguments["<name>"] ]
 
         for name in l_name:
+
+            print name
             if name in d_local:
                 print "{0} Is already installed".format(name)
 

src/.gitignore

@@ -0,0 +1 @@
+../../data/module_gitignore

src/hartree_fock/scf_old.irp.f

@@ -53,8 +53,7 @@ subroutine run
 
 ! Choose SCF algorithm
 
-  call damping_SCF   ! Deprecated routine
-!  call Roothaan_Hall_SCF
+  call damping_SCF
   
 end
 

src/scf_utils/roothaan_hall_scf.irp.f

@@ -48,6 +48,9 @@ END_DOC
 ! Increment cycle number
 
     iteration_SCF += 1
+    if(no_oa_or_av_opt)then
+     call initialize_mo_coef_begin_iteration
+    endif
 
 ! Current size of the DIIS space
 
@@ -79,6 +82,10 @@ END_DOC
     endif
 
     MO_coef = eigenvectors_Fock_matrix_MO
+    if(no_oa_or_av_opt)then
+     call reorder_active_orb
+     call initialize_mo_coef_begin_iteration
+    endif
 
     TOUCH MO_coef
 
@@ -105,6 +112,10 @@ END_DOC
       TOUCH mo_coef
       level_shift = level_shift * 2.0d0
       mo_coef(1:ao_num,1:mo_tot_num) = eigenvectors_Fock_matrix_MO(1:ao_num,1:mo_tot_num)
+      if(no_oa_or_av_opt)then
+        call reorder_active_orb
+        call initialize_mo_coef_begin_iteration
+      endif
       TOUCH mo_coef level_shift
       Delta_Energy_SCF = SCF_energy - energy_SCF_previous
       energy_SCF = SCF_energy