From 185616f7e304ba0b493a54f973d2a37d3e363841 Mon Sep 17 00:00:00 2001
From: Thomas Applencourt <t.applencourt@gmail.com>
Date: Tue, 28 Apr 2015 14:03:44 +0200
Subject: [PATCH] Add capitzalise to EZFIO_convert_output for consitenciy

---
 .../qp_convert_output_to_ezfio.py             |  2 +-
 src/MonoInts/README.rst                       | 25 +++++++++++--------
 2 files changed, 15 insertions(+), 12 deletions(-)

diff --git a/scripts/ezfio_interface/qp_convert_output_to_ezfio.py b/scripts/ezfio_interface/qp_convert_output_to_ezfio.py
index 6b5c5fcd..9d67611e 100755
--- a/scripts/ezfio_interface/qp_convert_output_to_ezfio.py
+++ b/scripts/ezfio_interface/qp_convert_output_to_ezfio.py
@@ -105,7 +105,7 @@ def write_ezfio(res, filename):
     # Transformt H1 into H
     import re
     p = re.compile(ur'(\d*)$')
-    label = [p.sub("", x.name) for x in res.geometry]
+    label = [p.sub("", x.name).capitalize() for x in res.geometry]
     ezfio.set_nuclei_nucl_label(label)
 
     ezfio.set_nuclei_nucl_coord(coord_x + coord_y + coord_z)
diff --git a/src/MonoInts/README.rst b/src/MonoInts/README.rst
index 69da98ed..ffdcdc94 100644
--- a/src/MonoInts/README.rst
+++ b/src/MonoInts/README.rst
@@ -102,38 +102,41 @@ Documentation
 `ao_nucl_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L1>`_
   interaction nuclear electron
 
-`ao_nucl_elec_integral_per_atom <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L219>`_
+`ao_nucl_elec_integral_per_atom <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L243>`_
   ao_nucl_elec_integral_per_atom(i,j,k) = -<AO(i)|1/|r-Rk|AO(j)>
   where Rk is the geometry of the kth atom
 
-`give_polynom_mult_center_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L366>`_
+`ao_nucl_elec_integral_pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L72>`_
+  interaction nuclear electron
+
+`give_polynom_mult_center_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L389>`_
   Undocumented
 
-`i_x1_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L494>`_
+`i_x1_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L517>`_
   Undocumented
 
-`i_x2_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L565>`_
+`i_x2_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L588>`_
   Undocumented
 
-`int_gaus_pol <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L636>`_
+`int_gaus_pol <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L659>`_
   Undocumented
 
-`nai_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L287>`_
+`nai_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L310>`_
   Undocumented
 
-`v_e_n <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L617>`_
+`v_e_n <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L640>`_
   Undocumented
 
-`v_phi <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L681>`_
+`v_phi <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L704>`_
   Undocumented
 
-`v_r <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L665>`_
+`v_r <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L688>`_
   Undocumented
 
-`v_theta <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L694>`_
+`v_theta <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L717>`_
   Undocumented
 
-`wallis <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L710>`_
+`wallis <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L733>`_
   Undocumented
 
 `mo_nucl_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_mo_ints.irp.f#L1>`_