Feature request: write entropy to RTDB

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I want the RTDB to contain total entropy in cal/mol-K units so that it might be retrieved with an rtdb_get() call from Python.

A 6 line addition to file src/vib/vib_wrtfreq.F does this.

A patch file ("diff -u" output) for NWChem version 6.6 revision 27746 follows.

Thanks,
-drh

--- src/vib/vib_wrtfreq.F.orig  2015-10-01 12:35:38.000000000 -0500
+++ src/vib/vib_wrtfreq.F       2017-08-08 23:59:44.643948094 -0500
@@ -31,6 +31,7 @@
       double precision inertia_A,inertia_B,inertia_C,thetaA,thetaB,
      ,     thetaC,M
       double precision Strans,Srot,Svib,scalefreq
+      double precision Stotal
       double precision Cv_trans,Cv_rot,Cv_vib
       integer sigma
       integer i,it,ntemp,h_actlist,l_actlist,ma_type
@@ -277,8 +278,14 @@
         Cv_vib = Cv_vib*Rgas
         Svib   = Svib*Rgas
 
+        Stotal = (Strans+Srot+Svib)*AUKCAL*1000.0d0
+        
+        if(.not. rtdb_put(rtdb,'vib:entropy',MT_DBL,1,Stotal))
+     &       call errquit('vib_wrtfreq:rtdb_put of entropy failed',
+     &       555, RTDB_ERR)
+
 
-        write(6,10030) (Strans+Srot+Svib)*AUKCAL*1000.0d0
+        write(6,10030) Stotal
         write(6,10031) Strans*AUKCAL*1000.0d0,M
         write(6,10032) Srot*AUKCAL*1000.0d0,sigma
         write(6,10033) Svib*AUKCAL*1000.0d0
Edited On 1:16:44 PM PDT - Wed, Aug 9th 2017 by Drhaney

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checked into svn trunk on Feb 8th 2016

http://www.nwchem-sw.org/index.php/Special:AWCforum/sp/id6998

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Thanks, Edoardo.

I'll search for a later release.

-drh
Edited On 7:50:11 PM PDT - Wed, Aug 9th 2017 by Drhaney


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