Gani Annaberdiyev

Momentum distribution n(k) implementation is missing in the batched VMC/DMC

2

When working on a Fermi surface of a delafossite, I noticed that it requires quite a lot of n(k) samples. Currently, the CPU version works but having the GPU version...

Issue with spins in Nexus

2

I've been having issues/uncertainties about how the spins are handled in Nexus. Say I have a metallic system with an odd number of electrons (47 e-) in a primitive cell...

## Proposed changes When a new NSCF is located on a different path than SCF, Nexus will rsync the SCF results into the new path. This is a great feature...

Incorrect norm in spin density for finite sampled regions

2

**Describe the bug** When using the `SpinDensity` observable coupled with `cell` and `corner` keywords for sampling a finite region (not the whole simulation cell), the obtained norm from `qdens` is...

Jastrow radial-cutoff default values in Nexus

5

This issue is to discuss some possible improvements for Jastrow radial-cutoff default values. Particularly, in Nexus, J12 defaults to the largest radial cutoff allowed by the supercell in periodic boundary...

Integrated energy density is not equal to the total energy

5

**Describe the bug** I might be doing something wrong, but I can't get the integrated energy density to be equal to the total energy. Specifically, I am comparing the VMC...

Order of items for an ECP

2

This is minor, but when clicked on an element, the listed items - basis-sets, ECPs - are in no particular order. Listing ECPs first and then basis-sets with increasing cardinality/quality...