Questions tagged [programming]

Questions about programming.

Filter by
Sorted by
Tagged with
13
votes
3answers
537 views

Script to generate input files for benchmark purpose

I would like to run some benchmark of different DFT functionals. The most time consuming part is obviously the generation of the input files. I'm not a programmer, but I think this could be done by ...
11
votes
3answers
2k views

How to make a python code that can read a .xyz file and find the distance between atoms?

I want to make a python script that will load an xyz file. From the xyz parameters, I need to find the distance between atoms, angle and dihedral between atoms. The file xyz have this structure: ...
9
votes
1answer
198 views

Help with translating Hamiltonian into matrix

Eq. 19 in this paper gives the following Hamiltonian: $\sigma_a, \tau_a, \eta_a$ are respectively the spin, sublattice pseudospin and valley pseudospin respectively. Normally, I would have chosen a ...