[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
More information about the DFTB-Plus-User
mailing list