From d794bfa0f5dfbe216fb8c21b887d59cdec4b957b Mon Sep 17 00:00:00 2001
From: "Oleg E. Peil" <Oleg.Peil@unige.ch>
Date: Wed, 12 Aug 2015 17:09:30 +0200
Subject: [PATCH] Added output of a basic header into a ctrl-file

Added function 'ctrl_ouput()' which stores data common for all correlated
shells into a file '<basename>.ctrl'.
At the moment, only a very basic header is output.
The signature of 'plo_output()' is also modified to include an instance
of class 'ElectronicStructre' containing important information on
the lattice structure, Efermi, and k-points.
---
 python/converters/vasp/python/main.py     |  4 +--
 python/converters/vasp/python/plotools.py | 30 ++++++++++++++++++++---
 2 files changed, 28 insertions(+), 6 deletions(-)

diff --git a/python/converters/vasp/python/main.py b/python/converters/vasp/python/main.py
index fcd92ed1..1f075442 100644
--- a/python/converters/vasp/python/main.py
+++ b/python/converters/vasp/python/main.py
@@ -3,7 +3,7 @@ import sys
 import vaspio
 from inpconf import ConfigParameters
 from elstruct import ElectronicStructure
-from plotools import generate_ortho_plos
+from plotools import generate_ortho_plos, plo_output
 
 if __name__ == '__main__':
     narg = len(sys.argv)
@@ -24,4 +24,4 @@ if __name__ == '__main__':
     vasp_data = vaspio.VaspData(vasp_dir)
     el_struct = ElectronicStructure(vasp_data)
     pshells, pgroups = generate_ortho_plos(pars, el_struct)
-    plo_output(pars, pshells, pgroups)
+    plo_output(pars, el_struct, pshells, pgroups)
diff --git a/python/converters/vasp/python/plotools.py b/python/converters/vasp/python/plotools.py
index 6b9f9622..5a07357a 100644
--- a/python/converters/vasp/python/plotools.py
+++ b/python/converters/vasp/python/plotools.py
@@ -366,13 +366,37 @@ def generate_ortho_plos(conf_pars, el_struct):
     return pshells, pgroups
 
 
+################################################################################
+#
+# ctrl_output
+#
+################################################################################
+def ctrl_output(conf_pars, el_struct, ng):
+    """
+    Outputs a ctrl-file.
+    """
+    ctrl_fname = conf_pars.general['basename'] + '.ctrl'
+    head_dict = {}
+
+# Construct the header dictionary
+    head_dict['ngroups'] = ng
+    head_dict['nk'] = el_struct.kmesh['nktot']
+    head_dict['ns'] = el_struct.nspin
+    head_dict['nc_flag'] = 1 if el_struct.nc_flag else 0
+#    head_dict['efermi'] = conf_pars.general['efermi']  # We probably don't need Efermi
+
+    header = json.dumps(head_dict, indent=4, separators=(',', ': '))
+
+    with open(ctrl_fname, 'wt') as f:
+        f.write(header)
+
 ################################################################################
 #
 # plo_output
 #
 ################################################################################
 # TODO: k-points with weights should be stored once and for all
-def plo_output(conf_pars, pshells, pgroups):
+def plo_output(conf_pars, el_struct, pshells, pgroups):
     """
     Outputs PLO groups into text files.
 
@@ -408,7 +432,5 @@ def plo_output(conf_pars, pshells, pgroups):
     ...
 
     """
-# TODO: add BASENAME option to config parameters.
-    basename = 'vasp'
-
+    ctrl_output(conf_pars, el_struct, len(pgroups))