bug after r26901: rotational entropy missing from output

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Gets Around
Threads 18
Posts 133
In the two recent snapshot releases NWChem always reports rotational entropy as 0.0. The problem was a mistake made during refactoring src/vib/vib_wrtfreq.F to support single atoms. The inertprod value is now initialized to zero and never updated.

If you put
inertprod=inertia_A*inertia_B*inertia_C


back in before
if (dabs(inertprod).lt.1.0d-9) then


around line 238 of vib_wrtfreq.F, the code properly reports rotational entropy again.

Forum Vet
Threads 9
Posts 1572
Committed to to the svn repository.
Thanks a lot
Quote:Mernst May 23rd 11:57 am
In the two recent snapshot releases NWChem always reports rotational entropy as 0.0. The problem was a mistake made during refactoring src/vib/vib_wrtfreq.F to support single atoms. The inertprod value is now initialized to zero and never updated.

If you put
inertprod=inertia_A*inertia_B*inertia_C


back in before
if (dabs(inertprod).lt.1.0d-9) then


around line 238 of vib_wrtfreq.F, the code properly reports rotational entropy again.


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