nomad-coe / nomad-simulations

A NOMAD plugin containing base sections for simulations.
https://nomad-coe.github.io/nomad-simulations/
Apache License 2.0
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Add AtomCenteredBasisSet and AtomCenteredFunction to basis_set.py #130

Open EBB2675 opened 1 month ago

EBB2675 commented 1 month ago

The schema should cover the standard basis sets:

In addition, user defined basis sets, such as:

%basis
   AddGTO 6
     D   1
      1         0.15100000000          1.0000000000
   end
   AddAuxCGTO 6
     D   1
      1         0.11021124893          1.0000000000
     F   1
      1         0.31714624829          1.0000000000
   end
end
EBB2675 commented 1 month ago

This is what im currently working on:

@ndaelman-hu can you think of another scenario for atom centered basis sets?

ndaelman-hu commented 3 weeks ago

Case 2: add different basis sets to different atoms

My question here would be how you decide to tie basis sets to groups of atoms? We can either tie them 1-by-1, or provide a mapping between the system hierarchy to basis sets. Likely there are even more ways, but starting with 1 general purpose would already be great.