From 90b331c5a85ea498267cc3d940b68c443cd03eb5 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Malte=20Sch=C3=BCler?= <malte@dwarsloeper.org>
Date: Mon, 8 Jul 2019 10:27:17 +0200
Subject: [PATCH] fixed bug in band selection and output to .pg files. ewindow
 is not read by vasp_converter anymore.

---
 python/converters/plovasp/plotools.py   | 13 +++++++++++--
 python/converters/plovasp/proj_group.py |  9 +++++++--
 python/converters/vasp_converter.py     |  1 -
 3 files changed, 18 insertions(+), 5 deletions(-)

diff --git a/python/converters/plovasp/plotools.py b/python/converters/plovasp/plotools.py
index 9a519a06..e1c42313 100644
--- a/python/converters/plovasp/plotools.py
+++ b/python/converters/plovasp/plotools.py
@@ -331,8 +331,13 @@ def plo_output(conf_pars, el_struct, pshells, pgroups):
         print "  Storing PLO-group file '%s'..."%(plo_fname)
         head_dict = {}
 
-        head_dict['ewindow'] = (pgroup.emin, pgroup.emax)
+        
         head_dict['nb_max'] = pgroup.nb_max
+        
+        if 'bands' in conf_pars.groups[ig]:
+            head_dict['bandwindow'] = (pgroup.ib_min, pgroup.ib_max)
+        else:
+            head_dict['ewindow'] = (pgroup.emin, pgroup.emax)
 
 # Number of electrons within the window
         head_dict['nelect'] = pgroup.nelect_window(el_struct)
@@ -366,7 +371,11 @@ def plo_output(conf_pars, el_struct, pshells, pgroups):
             f.write("#END OF HEADER\n")
             
 # Eigenvalues within the window
-            f.write("# Eigenvalues within the energy window: %s, %s\n"%(pgroup.emin, pgroup.emax))
+            if 'bands' in conf_pars.groups[ig]:
+                f.write("# Eigenvalues within the band window: %s, %s\n"%(pgroup.ib_min+1, pgroup.ib_max+1))
+            else:
+                f.write("# Eigenvalues within the energy window: %s, %s\n"%(pgroup.emin, pgroup.emax))
+            
             nk, nband, ns_band = el_struct.eigvals.shape
             for isp in xrange(ns_band):
                 f.write("# is = %i\n"%(isp + 1))
diff --git a/python/converters/plovasp/proj_group.py b/python/converters/plovasp/proj_group.py
index ab0b382c..767f90fe 100644
--- a/python/converters/plovasp/proj_group.py
+++ b/python/converters/plovasp/proj_group.py
@@ -72,8 +72,8 @@ class ProjectorGroup:
             ib_win = np.zeros((nk, ns_band, 2), dtype=np.int32)
             ib_win[:,:,0] = gr_pars['bands'][0]-1
             ib_win[:,:,1] = gr_pars['bands'][1]-1
-            ib_min = gr_pars['bands'][0]
-            ib_max = gr_pars['bands'][1]
+            ib_min = gr_pars['bands'][0] - 1
+            ib_max = gr_pars['bands'][1] - 1
             
         else:
             ib_win, ib_min, ib_max = self.select_bands(eigvals)
@@ -82,6 +82,11 @@ class ProjectorGroup:
         self.ib_max = ib_max
         self.nb_max = ib_max - ib_min + 1
         
+        print self.ib_win
+        print self.ib_min
+        print self.ib_max
+        print self.nb_max
+        
         
         
         if gr_pars['complement']:
diff --git a/python/converters/vasp_converter.py b/python/converters/vasp_converter.py
index b81e1d53..69a6202f 100644
--- a/python/converters/vasp_converter.py
+++ b/python/converters/vasp_converter.py
@@ -188,7 +188,6 @@ class VaspConverter(ConverterTools):
                 gr_head = json.loads(jheader)
                 
 
-                e_win = gr_head['ewindow']
                 nb_max = gr_head['nb_max']
                 p_shells = gr_head['shells']
                 density_required = gr_head['nelect']