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Add AtomCenteredBasisSet and AtomCenteredFunction to basis_set.py #130

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EBB2675 opened this issue Sep 25, 2024 · 2 comments · May be fixed by #132
Open

Add AtomCenteredBasisSet and AtomCenteredFunction to basis_set.py #130

EBB2675 opened this issue Sep 25, 2024 · 2 comments · May be fixed by #132
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new feature New feature or request
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1.0.0

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@EBB2675
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EBB2675 commented Sep 25, 2024 •
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The schema should cover the standard basis sets:

  • main basis set
  • AuxC type
  • AuxJ type
  • AuxJK type

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 EBB2675 added the new feature New feature or request label Sep 25, 2024
@EBB2675 EBB2675 self-assigned this Sep 25, 2024
@EBB2675 EBB2675 linked a pull request Sep 25, 2024 that will close this issue
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EBB2675 commented Sep 25, 2024 •
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This is what im currently working on:

  • Case 1: usage of standard basis sets for entire system
  • Case 2: add different basis sets to different atoms
  • Case 3: add basis functions to different atoms, while using a standard basis
  • Case 4: an entirely user-defined basis set

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

@ndaelman-hu
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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.

@JFRudzinski JFRudzinski added this to the 1.0.0 milestone Dec 6, 2024
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Add atom centered basis set nomad-coe/nomad-simulations
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@JFRudzinski @EBB2675 @ndaelman-hu