From 63055bbbceabede79658b6304000cc83e505f2d9 Mon Sep 17 00:00:00 2001
From: Thomas Applencourt <t.applencourt@gmail.com>
Date: Mon, 6 Jul 2015 14:06:49 +0200
Subject: [PATCH] Beter doc

---
 plugins/Hartree_Fock/SCF.irp.f        | 7 ++++++-
 plugins/Hartree_Fock/huckel.irp.f     | 8 +++++---
 scripts/ezfio_interface/ei_handler.py | 3 +--
 3 files changed, 12 insertions(+), 6 deletions(-)

diff --git a/plugins/Hartree_Fock/SCF.irp.f b/plugins/Hartree_Fock/SCF.irp.f
index 33e1ac6c..864e9f3f 100644
--- a/plugins/Hartree_Fock/SCF.irp.f
+++ b/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
diff --git a/plugins/Hartree_Fock/huckel.irp.f b/plugins/Hartree_Fock/huckel.irp.f
index 4ea8d93f..1b9e02aa 100644
--- a/plugins/Hartree_Fock/huckel.irp.f
+++ b/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
diff --git a/scripts/ezfio_interface/ei_handler.py b/scripts/ezfio_interface/ei_handler.py
index 1be604da..b25ebe6f 100755
--- a/scripts/ezfio_interface/ei_handler.py
+++ b/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):