From 2472341cd0bb7bd28cb9cd239049f50e01c1dd4c Mon Sep 17 00:00:00 2001
From: "Oleg E. Peil" <Oleg.Peil@unige.ch>
Date: Thu, 13 Aug 2015 12:29:41 +0200
Subject: [PATCH] Added output of the header of a PLO-group file

The basic header for PLO-group file (now called '<basename>.pg<Ng>')
is implemented.
Also, fixed the wrong imported function name in 'main.py'.
---
 python/converters/vasp/python/main.py     |  5 +--
 python/converters/vasp/python/plotools.py | 39 +++++++++++++++++++++--
 2 files changed, 39 insertions(+), 5 deletions(-)

diff --git a/python/converters/vasp/python/main.py b/python/converters/vasp/python/main.py
index ae80e44d..d9c5f3c9 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_ortho_plos, output_as_text
 
 if __name__ == '__main__':
     narg = len(sys.argv)
@@ -24,4 +24,5 @@ if __name__ == '__main__':
     vasp_data = vaspio.VaspData(vasp_dir)
     el_struct = ElectronicStructure(vasp_data)
     pshells, pgroups = generate_ortho_plos(pars, el_struct)
-    output_to_ascii(pars, el_struct, pshells, pgroups)
+    output_as_text(pars, el_struct, pshells, pgroups)
+
diff --git a/python/converters/vasp/python/plotools.py b/python/converters/vasp/python/plotools.py
index d25697c5..2a273764 100644
--- a/python/converters/vasp/python/plotools.py
+++ b/python/converters/vasp/python/plotools.py
@@ -258,6 +258,12 @@ class ProjectorShell:
         self.lm1 = self.lorb**2
         self.lm2 = (self.lorb+1)**2
 
+        if self.tmatrix is None:
+            self.ndim = self.lm2 - self.lm1 + 1
+        else:
+# TODO: generalize this to a tmatrix for every ion
+            self.ndim = self.tmatrix.shape[0]
+
 # Pre-select a subset of projectors (this should be an array view => no memory is wasted)
 # !!! This sucks but I have to change the order of 'ib' and 'ilm' indices here
 # This should perhaps be done right after the projector array is read from PLOCAR
@@ -444,7 +450,34 @@ def plo_output(conf_pars, el_struct, pshells, pgroups):
     ...
 
     """
-    pass
+    for ig, pgroup in enumerate(pgroups):
+        plo_fname = conf_pars.general['basename'] + '.pg%i'%(ig + 1)
+        print "  Storing PLO-group file '%s'..."%(plo_fname)
+        head_dict = {}
+
+        head_dict['ewindow'] = (pgroup.emin, pgroup.emax)
+        head_dict['nb_max'] = pgroup.nb_max
+
+        head_shells = []
+        for shell in pgroup.shells:
+            sh_dict = {}
+            sh_dict['lorb'] = shell.lorb
+            sh_dict['ndim'] = shell.ndim
+# Convert ion indices from the internal representation (starting from 0)
+# to conventional VASP representation (starting from 1)
+            ion_output = [io + 1 for io in shell.ion_list]
+            sh_dict['ion_list'] = ion_output
+# TODO: add the output of transformation matrices
+
+            head_shells.append(sh_dict)
+
+        head_dict['shells'] = head_shells
+
+        header = json.dumps(head_dict, indent=4, separators=(',', ': '))
+
+        with open(plo_fname, 'wt') as f:
+            f.write(header + "\n")
+            
     
 ################################################################################
 #
@@ -455,6 +488,6 @@ def output_as_text(pars, el_struct, pshells, pgroups):
     """
     Output all information necessary for the converter as text files.
     """
-    ctrl_output(conf_pars, el_struct, len(pgroups))
-    plo_output(conf_pars, el_struct, pshells, pgroups):
+    ctrl_output(pars, el_struct, len(pgroups))
+    plo_output(pars, el_struct, pshells, pgroups)