search

nomad-coe / nomad-simulations

A NOMAD plugin containing base sections for simulations.
https://nomad-coe.github.io/nomad-simulations/
Apache License 2.0
5 stars 1 forks source link

Add IntegrationGrid settings #137

Open EBB2675 opened 5 days ago

EBB2675 commented 5 days ago

The settings of numerical integration grids for molecular systems should be added to somewhere in NumericalSettings.

The angular grid scheme, the radial grid scheme, atom partitioning, and pruning method are the most important quantities that I can think of right now.

ndaelman-hu commented 2 days ago

angular grid scheme, the radial grid scheme

These should already be covered. We already have a Mesh class for describing the geometry. I think that we also have a section to denote integration precision. At least in the old schema, maybe this wasn't ported.

JosePizarro3 commented 1 day ago

At least in the old schema, maybe this wasn't ported.

Can you point exactly to what you meant here?

The angular grid scheme, the radial grid scheme

@EBB2675 what do you mean here? Are these grids in some spherical coordinates system?