[DFTB-Plus-User] Requesting additional accessor functions in the DFTB+ api (or libdftb+)

Nitant Gupta nitant.gupta at rice.edu
Wed Dec 11 01:24:30 CET 2019


Dear DFTB+ developers,

I am grateful for the inclusion of the api in the new release of dftb+ (19.1).

I realize that my current request may be part of active development,  
but in case it is not, I would like to request a few additional  
accessor functions in the library interface of dftb+, similar to  
dftbp_get_energy() and dftbp_get_gradients():

-> dftbp_get_stress_tensor(): to obtain stress tensor

-> dftbp_get_coords_and_lattice_vecs(): to obtain the current  
coordinates and lattice vectors.

I understand that perhaps the second function is not directly useful  
in the current implementation because the library interface only seems  
to work for static calculations, even if a Driver is specified.

Besides these requests, I also wanted to ask/report some potential  
issues with the api:

-> I noticed that during the use of the api, if I specify  
WriteResultsTag = Yes in the Options block, I still see no output  
written to results.tag. Is this intended?
-> As I noted above, exclusively specifying the Driver block has no  
effect on the calculation which is always static. I was wondering if  
there are any plans to upgrade this functionality, to also allow  
access to coordinates after geometry optimization?

Best regards,
Nitant

-- 
Nitant Gupta

Doctoral Candidate (Master's Graduate)
Materials Science and NanoEngineering
Rice University, TX USA

-- 
Nitant Gupta

Doctoral Candidate (Master's Graduate)
Materials Science and NanoEngineering
Rice University, TX USA



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