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
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