Workaround for IRP bug

scripts/compilation/qp_create_ninja.py

@@ -711,7 +711,7 @@ def create_build_ninja_module(path_module):
         f.write("\n".join(l_string))
 
 
-def create_build_ninja_global():
+def create_build_ninja_global(l_module):
 
     l_string = ["rule update_build_ninja_root",
                 "   command = {0} update".format(__file__),
@@ -723,7 +723,7 @@ def create_build_ninja_global():
                  ""]
 
     l_string += ["rule make_clean",
-                 "  command = cd {0} ; clean_modules.sh *".format(QP_SRC),
+                 "  command = module_handler.py clean {0}".format(" ".join([m.rel for m in l_module])),
                  "  description = Cleaning all modules", ""]
 
     l_string += ["build dummy_target: update_build_ninja_root",
@@ -832,7 +832,7 @@ if __name__ == "__main__":
         d_binaries = get_dict_binaries(l_module, mode="development")
         l_module = d_binaries.keys()
 
-    create_build_ninja_global()
+    create_build_ninja_global(l_module)
 
     for module_to_compile in l_module:
 

scripts/ezfio_interface/ei_handler.py

@@ -230,6 +230,8 @@ def get_dict_config_file(module_obj):
         # pvd = provider
         pvd = section.lower()
 
+        d[pvd]["module"] = module_obj
+
         # Create the dictionary who containt the value per default
         d_default = {"ezfio_name": pvd,
                      "ezfio_dir": module_obj.lower,
@@ -319,7 +321,7 @@ def create_ezfio_provider(dict_ezfio_cfg):
             ez_p.set_doc(dict_info['doc'])
             ez_p.set_ezfio_dir(dict_info['ezfio_dir'])
             ez_p.set_ezfio_name(dict_info['ezfio_name'])
-            ez_p.set_output("output_%s" % dict_info['ezfio_dir'])
+            ez_p.set_output("output_%s" % dict_info['module'].lower)
 
             # (nuclei.nucl_num,pseudo.klocmax) => (nucl_num,klocmax)
             ez_p.set_size(re.sub(r'\w+\.', "", dict_info['size']))

scripts/module/module_handler.py

@@ -213,14 +213,10 @@ if __name__ == '__main__':
 
     for module in l_module:
         if not is_module(module):
-            print "{0} is not a module. Abort".format(module)
+            print "{0} is not a volide module. Abort".format(module)
+            print "No NEEDED_CHILDREN_MODULES in it"
             sys.exit(1)
 
-#    else:
-#        path_file = os.path.abspath(arguments['<module_name>'])
-#        dir_ = os.path.dirname(path_file)
-#
-
     m = ModuleHandler()
 
     if arguments['print_descendant']:
@@ -232,5 +228,25 @@ if __name__ == '__main__':
         m.create_png(l_module)
 
     if arguments["clean"]:
-        for i in arguments['<module_name>']:
+        for module in l_module:
-            print i.is_module()
+            module_abs = os.path.realpath(os.path.join(QP_SRC, module))
+
+            import shutil
+
+            for f in ['IRPF90_temp', 'IRPF90_man']:
+                try:
+                    shutil.rmtree(os.path.join(module_abs, f))
+                except:
+                    pass
+
+            for symlink in m.l_descendant_unique([module]):
+                try:
+                    os.unlink(os.path.join(module_abs,symlink))
+                except:
+                    pass
+
+            for f in ["irpf90_entities", "tags", "irpf90.make", "Makefile"]:
+                try:
+                    os.remove(os.path.join(module_abs,f))
+                except:
+                    pass

src/Determinants/README.rst

@@ -205,10 +205,22 @@ Documentation
   degree : Degree of excitation
 
 
+`det_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L138>`_
+  det_coef
+
+
 `det_connections <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1139>`_
   Build connection proxy between determinants
 
 
+`det_num <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L266>`_
+  det_num
+
+
+`det_occ <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L244>`_
+  det_occ
+
+
 `det_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L1>`_
   Return an integer*8 corresponding to a determinant index for searching
 
@@ -480,6 +492,10 @@ Documentation
   Maximum degree of excitation in the wf
 
 
+`mo_label <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L204>`_
+  o_label
+
+
 `mono_elec_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ref_bitmask.irp.f#L2>`_
   Energy of the reference bitmask used in Slater rules
 
@@ -505,15 +521,15 @@ Documentation
   determinants. idx_cas gives the indice of the CAS determinant in psi_det.
 
 
-`n_det_max <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L28>`_
+`n_det_max <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L50>`_
   Max number of determinants in the wave function
 
 
-`n_det_max_jacobi <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L72>`_
+`n_det_max_jacobi <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L94>`_
   Maximum number of determinants diagonalized by Jacobi
 
 
-`n_det_max_property <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L182>`_
+`n_det_max_property <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L310>`_
   Max number of determinants in the wave function when you select for a given property
 
 
@@ -537,7 +553,7 @@ Documentation
   Number of single excitation bitmasks
 
 
-`n_states <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L50>`_
+`n_states <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L72>`_
   Number of states to consider
 
 
@@ -585,7 +601,7 @@ Documentation
   rho(alpha) - rho(beta)
 
 
-`only_single_double_dm <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L116>`_
+`only_single_double_dm <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L182>`_
   If true, The One body DM is calculated with ignoring the Double<->Doubles extra diag elements
 
 
@@ -762,7 +778,7 @@ Documentation
   Reads the determinants from the EZFIO file
 
 
-`read_wf <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L94>`_
+`read_wf <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L160>`_
   If true, read the wave function from the EZFIO file
 
 
@@ -787,7 +803,7 @@ Documentation
   Undocumented
 
 
-`s2_eig <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L138>`_
+`s2_eig <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L116>`_
   Force the wave function to be an eigenfunction of S^2
 
 
@@ -862,7 +878,7 @@ Documentation
   convergence of the correlation energy of SC2 iterations
 
 
-`threshold_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L160>`_
+`threshold_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L288>`_
   Thresholds on generators (fraction of the norm)
 
 

src/MOs/EZFIO.cfg

@@ -0,0 +1,31 @@
+[mo_tot_num]
+type: integer
+doc: Total number of molecular orbitals and the size of the keys corresponding
+interface: ezfio
+ezfio_dir: mo_basis
+
+[mo_coef]
+type: double precision
+doc: coefficient of the ith ao on the jth mo
+interface: ezfio
+size: (ao_basis.ao_num,mo_basis.mo_tot_num)
+ezfio_dir: mo_basis
+
+[mo_label]
+type: character*(64)
+doc: Label characterizing the MOS (local, canonical, natural, etc)
+interface: ezfio
+ezfio_dir: mo_basis
+
+[mo_occ]
+type: double precision
+doc: MO occupation numbers
+interface: ezfio
+size: (mo_basis.mo_tot_num)
+ezfio_dir: mo_basis
+
+[ao_md5]
+type: character*(32)
+doc: Ao_md5
+interface: ezfio
+ezfio_dir: mo_basis

src/MOs/mos.ezfio_config

@@ -1,7 +0,0 @@
-mo_basis
-  mo_tot_num         integer
-  mo_coef            double precision  (ao_basis_ao_num,mo_basis_mo_tot_num)
-  mo_label           character*(64)
-  mo_occ             double precision  (mo_basis_mo_tot_num)
-  ao_md5             character*(32)
-

src/MOs/mos.irp.f

@@ -26,7 +26,6 @@ END_PROVIDER
 
 
  BEGIN_PROVIDER [ double precision, mo_coef, (ao_num_align,mo_tot_num) ]
-&BEGIN_PROVIDER [ character*(64), mo_label ]
   implicit none
   BEGIN_DOC
   ! Molecular orbital coefficients on AO basis set
@@ -55,17 +54,28 @@ END_PROVIDER
       enddo
     enddo
     deallocate(buffer)
-    call ezfio_has_mo_basis_mo_label(exists)
-    if (exists) then
-      call ezfio_get_mo_basis_mo_label(mo_label)
-    else
-      mo_label = 'no_label'
-    endif
   else
     ! Orthonormalized AO basis
     mo_coef = 0.
   endif
-  
+END_PROVIDER
+
+BEGIN_PROVIDER [ character*(64), mo_label ]
+  implicit none
+  BEGIN_DOC
+  ! Molecular orbital coefficients on AO basis set
+  ! mo_coef(i,j) = coefficient of the ith ao on the jth mo
+  ! mo_label : Label characterizing the MOS (local, canonical, natural, etc)
+  END_DOC
+
+  logical                        :: exists
+  PROVIDE ezfio_filename
+  call ezfio_has_mo_basis_mo_label(exists)
+  if (exists) then
+    call ezfio_get_mo_basis_mo_label(mo_label)
+  else
+    mo_label = 'no_label'
+  endif
 END_PROVIDER
 
 BEGIN_PROVIDER [ double precision, mo_coef_transp, (mo_tot_num_align,ao_num) ]