nexus: add CCSD(T) energy to energy component

git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6833 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-03-09 21:42:07 +00:00 · 2016-03-09 21:42:07 +00:00 · 653670a7f1
parent 71ab1c07c4
commit 653670a7f1
1 changed files with 5 additions and 0 deletions
--- a/nexus/library/gamess_analyzer.py
+++ b/nexus/library/gamess_analyzer.py
@ -218,6 +218,11 @@ class GamessAnalyzer(SimulationAnalyzer):
                #end if
            #end for
        #end if
+        if log!=None and log.seek('COUPLED-CLUSTER ENERGY',0)!=-1:
+            line = log.readline()
+            energy['ccsd(t)'] = float( line.split()[-1] )
+        # end if
+
    #end def read_energy_components