Questions tagged [programming]

Questions about programming.

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3 votes
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What is the curve fitting model used for Qubit protein assay?

This is the example of Qubit protein assay curve. It relates the concentration (x-axis) with fluorescence (y-axis). What is the curve-fitting method it use for this? Clearly this is not simple linear ...
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14 votes
1 answer
138 views

Looking for crystal generator library

I am looking for a C or a C++ library that can do crystal generation, that is, multiply unit cells in one or more directions with symmetry information. (in other words, generate supercells). I have ...
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  • 241
6 votes
1 answer
196 views

Calculate number of electrons per shell for an atom

Suppose you are given the atomic number of an element, e.g. Technetium, which is 43. Is it possible to return an array which shows the distribution of electrons across different shells of an atom ...
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  • 61
18 votes
9 answers
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How to master Fortran with minimal effort?

Fortran language is used in many first-principles matter modeling codes, such as VASP and QE. These codes usually include many ...
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9 votes
1 answer
217 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 ...
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  • 2,111
13 votes
3 answers
636 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 ...
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  • 1,429
16 votes
6 answers
3k 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: ...
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