Beter doc

plugins/Hartree_Fock/SCF.irp.f

@@ -1,5 +1,10 @@
-
 program scf
+  BEGIN_DOC
+! Produce `Hartree_Fock` MO orbital 
+! output: mo_basis.mo_tot_num mo_basis.mo_label mo_basis.ao_md5 mo_basis.mo_coef mo_basis.mo_occ
+! output: hartree_fock.energy
+! optional: mo_basis.mo_coef
+  END_DOC
   call create_guess
   call orthonormalize_mos
   call run

plugins/Hartree_Fock/huckel.irp.f

@@ -12,15 +12,17 @@ subroutine huckel_guess
   TOUCH mo_coef
   label = "Guess"
   call mo_as_eigvectors_of_mo_matrix(mo_mono_elec_integral,          &
-      size(mo_mono_elec_integral,1),size(mo_mono_elec_integral,2),label)
+                                     size(mo_mono_elec_integral,1),  &
+                                     size(mo_mono_elec_integral,2),label)
   TOUCH mo_coef
 
   c = 0.5d0 * 1.75d0
+
   do j=1,ao_num
     do i=1,ao_num
-      if (i/=j) then
+      if (i.ne.j) then
         Fock_matrix_ao(i,j) = c*ao_overlap(i,j)*(ao_mono_elec_integral(i,i) + &
-           ao_mono_elec_integral(j,j))
+                                                 ao_mono_elec_integral(j,j))
       else
         Fock_matrix_ao(i,j) = Fock_matrix_alpha_ao(i,j)
       endif

scripts/ezfio_interface/ei_handler.py

@@ -86,6 +86,7 @@ from os.path import isdir, join, exists
 from qp_path import QP_ROOT, QP_SRC, QP_OCAML, QP_EZFIO
 
 Type = namedtuple('Type', 'fancy ocaml fortran')
+Module = namedtuple('Module', 'path lower')
 
 
 def is_bool(str_):
@@ -789,8 +790,6 @@ if __name__ == "__main__":
 
     l_module_with_ezfio = []
 
-    Module = namedtuple('Module', 'path lower')
-
     for f in l_module:
         path = join(QP_SRC, f, "EZFIO.cfg")
         if exists(path):