Update Nexus and lab5

Author: prckent

docs/lab_excited.rst

@@ -417,8 +417,8 @@ neutral DFT calculations; therefore, we need to explicitly define the
 band and twist indexes of the excitations in QMCPACK (e.g., to define
 electron promotion). In C-diamond, we can give an example by finding the
 band and twist indexes of :math:`\Gamma` and :math:`\Delta'`. For this
-end, a mock VMC calculation can be run and the ``updet.tile_300010003.spin_0.tw_0.g0.bandinfo.dat`` file read. The Einspline
-file prints out the eigenstates information from DFT calculations.
+end, a mock VMC calculation can be run and the ``updet.tile_300010003.spin_0.tw_0.g0.bandinfo.dat`` file read. The bandinfo
+file includes the eigenstates information from the underlying DFT calculation.
 Therefore, we can obtain the band and the state index from this file,
 which can later be used to define the electron promotion. You can see in
 the following an explanation of how the band and twist indexes are
@@ -594,7 +594,7 @@ Here, the number of up electrons are increased by one (negatively charged system
 
 QE uses symmetry to reduce the number of k-points required for the calculation.
 Therefore, all symmetry tags in QE (``nosym``, ``noinv``, and ``nosym_evc``) must be set to false.
-An easy way to check whether this is the case is to see that all KmK values ``einspline`` files are equal to 1.
+An easy way to check whether this is the case is to see that all KmK values ``bandinfo`` files are equal to 1.
 Previously, the input for the neutral cell is given, while the changes are denoted as comments for the positively charged cell.
 Note that we have used ``det_format      = "old"`` in the ``vmc_+/-e.py`` files.
 

nexus/docs/examples.rst

@@ -1544,7 +1544,7 @@ k-point grid density in one dimension.
   format. Another option is to use an indexing of the orbitals depending
   on their energetic ordering. In this example this would correspond to
   "excitation = [’up’, ’-11 +12’]". Band/twist index and energy indexes
-  of the orbitals can be found in "einspline" files or they can be
+  of the orbitals can be found in "bandinfo" files or they can be
   determined after parsing the "nscf.out" file using PwscfAnalyzer.
   In addition to these options, "excitation = ['up','lowest']" can also 
   be specified which will execute a homo-lumo excitation based on the

nexus/nexus/qmcpack.py

@@ -1226,7 +1226,7 @@ def post_analyze(self,analyzer):
             if exc_run:
                 exc_failure = False
 
-                edata = self.read_einspline_dat()
+                edata = self.read_bandinfo_dat()
                 exc_input = self.excitation
 
                 exc_spin,exc_type,exc_spins,exc_types,exc1,exc2 = check_excitation_type(exc_input)
@@ -1547,10 +1547,10 @@ def write_prep(self):
         #end if
     #end def write_prep
 
-    def read_einspline_dat(self):
+    def read_bandinfo_dat(self):
         edata = obj()
         import glob
-        for einpath in glob.glob(self.locdir+'/einsplin*'):
+        for einpath in glob.glob(self.locdir+'/*.bandinfo.dat'):
             ftokens = einpath.split('.')
             fspin = int(ftokens[-5][5])
             if fspin==0:
@@ -1573,7 +1573,7 @@ def read_einspline_dat(self):
             #end with
         #end for
         return edata
-    #end def read_einspline_dat
+    #end def read_bandinfo_dat
 #end class Qmcpack