From bb010d200b605c22356604e29fd2422110640c83 Mon Sep 17 00:00:00 2001
From: Oleg Peil <Oleg.Peil@unige.ch>
Date: Tue, 3 Mar 2015 10:53:46 +0100
Subject: [PATCH] Added output of k-points

Subroutine 'kpoints_output()' is added to 'plotools.py' and is invoked
from 'main.py'.
K-points are output in a separate file <basename>.kpoints that is
common to all PLO groups. If present, tetrahedron data is also stored.
---
 python/converters/vasp/python/main.py     |  8 +++-
 python/converters/vasp/python/plotools.py | 47 ++++++++++++++++++++---
 2 files changed, 47 insertions(+), 8 deletions(-)

diff --git a/python/converters/vasp/python/main.py b/python/converters/vasp/python/main.py
index b7dcc6ba..9786862e 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, plo_output
+from plotools import generate_plo, plo_output, kpoints_output
 
 if __name__ == '__main__':
     narg = len(sys.argv)
@@ -26,4 +26,8 @@ if __name__ == '__main__':
     pshells, pgroups = generate_plo(pars, el_struct)
     for gr in pgroups:
         gr.orthogonalize()
-    plo_output(pshells, pgroups, el_struct)
+
+# TODO: add BASENAME to config parameters
+    basename = 'vasp'
+    kpoints_output(basename, el_struct)
+    plo_output(basename, pshells, pgroups, el_struct)
diff --git a/python/converters/vasp/python/plotools.py b/python/converters/vasp/python/plotools.py
index 97db6e07..9cf1008b 100644
--- a/python/converters/vasp/python/plotools.py
+++ b/python/converters/vasp/python/plotools.py
@@ -349,7 +349,7 @@ class ProjectorShell:
 
 ################################################################################
 #
-# generate_plos
+# generate_plo()
 #
 ################################################################################
 def generate_plo(conf_pars, el_struct):
@@ -385,13 +385,51 @@ def generate_plo(conf_pars, el_struct):
     return pshells, pgroups
 
 
+# TODO: k-points with weights should be stored once and for all
+################################################################################
+#
+# kpoints_output
+#
+################################################################################
+def kpoints_output(basename, el_struct):
+    """
+    Outputs k-point data into a text file.
+    """
+
+    kmesh = el_struct.kmesh
+    fname = basename + '.kpoints'
+    with open(fname, 'wt') as f:
+        f.write("# Number of k-points: nktot\n")
+        nktot = kmesh['nktot']
+        f.write("%i\n"%(nktot))
+# TODO: add the output of reciprocal lattice vectors
+        f.write("# List of k-points with weights\n")
+        for ik in xrange(nktot):
+            kx, ky, kz = kmesh['kpoints'][ik, :]
+            kwght = kmesh['kweights'][ik]
+            f.write("%15.10f%15.10f%15.10f%20.10f\n"%(kx, ky, kz, kwght))
+
+# Check if there are tetrahedra defined and if they are, output them
+        try:
+            ntet = kmesh['ntet']
+            volt = kmesh['volt']
+            f.write("\n# Number of tetrahedra and volume: ntet, volt\n")
+            f.write("%i %s\n"%(ntet, volt))
+            f.write("# List of tetrahedra: imult, ik1, ..., ik4\n")
+            for it in xrange(ntet):
+                f.write('  '.join(map("{0:d}".format, *kmesh['itet'][it, :])) + '\n')
+        except KeyError:
+            pass
+
+
+
+
 ################################################################################
 #
 # plo_output
 #
 ################################################################################
-# TODO: k-points with weights should be stored once and for all
-def plo_output(pshells, pgroups, el_struct):
+def plo_output(basename, pshells, pgroups, el_struct):
     """
     Outputs PLO groups into text files.
 
@@ -426,9 +464,6 @@ def plo_output(pshells, pgroups, el_struct):
     ...
 
     """
-# TODO: add BASENAME option to config parameters.
-    basename = 'vasp'
-
     for ig, gr in enumerate(pgroups):
         fname = basename + '.plog%i'%(ig+1)
         with open(fname, 'wt') as f: