From 33f9e75857d04ffb3d03e4c90f0b76c0c1dcfdac Mon Sep 17 00:00:00 2001
From: Oleg Peil <Oleg.Peil@unige.ch>
Date: Tue, 3 Mar 2015 10:27:52 +0100
Subject: [PATCH] Changed 'generate_ortho_plos()' to 'generate_plo()'

Generation and orthogonalization of PLOs should be separated
because some quantities (such as the LDA density matrix) are calculated
using the original raw projectors.
The orthogonalization routine is now called from 'main.py'.
---
 python/converters/vasp/python/main.py     | 6 ++++--
 python/converters/vasp/python/plotools.py | 8 ++++----
 2 files changed, 8 insertions(+), 6 deletions(-)

diff --git a/python/converters/vasp/python/main.py b/python/converters/vasp/python/main.py
index 348b092b..b7dcc6ba 100644
--- a/python/converters/vasp/python/main.py
+++ b/python/converters/vasp/python/main.py
@@ -23,5 +23,7 @@ if __name__ == '__main__':
     pars.parse_input()
     vasp_data = vaspio.VaspData(vasp_dir)
     el_struct = ElectronicStructure(vasp_data)
-    pshells, pgroups = generate_ortho_plos(pars, el_struct)
-    plo_output(pars, pshells, pgroups, el_struct)
+    pshells, pgroups = generate_plo(pars, el_struct)
+    for gr in pgroups:
+        gr.orthogonalize()
+    plo_output(pshells, pgroups, el_struct)
diff --git a/python/converters/vasp/python/plotools.py b/python/converters/vasp/python/plotools.py
index 1593c9ca..97db6e07 100644
--- a/python/converters/vasp/python/plotools.py
+++ b/python/converters/vasp/python/plotools.py
@@ -349,10 +349,10 @@ class ProjectorShell:
 
 ################################################################################
 #
-# generate_ortho_plos
+# generate_plos
 #
 ################################################################################
-def generate_ortho_plos(conf_pars, el_struct):
+def generate_plo(conf_pars, el_struct):
     """
     Parameters
     ----------
@@ -379,7 +379,7 @@ def generate_ortho_plos(conf_pars, el_struct):
     pgroups = []
     for gr_par in conf_pars.groups:
         pgroup = ProjectorGroup(gr_par, pshells, eigvals, el_struct.ferw)
-        pgroup.orthogonalize()
+#        pgroup.orthogonalize()
         pgroups.append(pgroup)
 
     return pshells, pgroups
@@ -391,7 +391,7 @@ def generate_ortho_plos(conf_pars, el_struct):
 #
 ################################################################################
 # TODO: k-points with weights should be stored once and for all
-def plo_output(conf_pars, pshells, pgroups, el_struct):
+def plo_output(pshells, pgroups, el_struct):
     """
     Outputs PLO groups into text files.