-
https://github.com/JoshRackers/equivariant_electron_density/blob/97a27ccb833e843d5e89981bab4f8dedec86d9ae/utils.py#L83
Just wondering what this was for?
For context, I was generating densities w…
-
It would be helpful if in-line calculations in the input.deck were processed into the result. For example the input.deck might define.
```bash
omega = 2.0 * pi * c / (1.0e-6)
```
But epydeck …
-
Team,
I am working on a tool that requires as it's input an electron density on a grid. This was easy to achieve for the neutral and ionic states for given elements by using the numint.eval_rho fu…
-
I have been having some problems using electron densities from FHI-aims with the full-density-based model. The problem shows up in the simulated images as severe noise and artifacts in the mid to far …
-
Dear Professor,
During my testing, I encountered the following message after the simulation completed:
"Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG."
I have …
-
There is a potential problem in computing the electron density via the ElectronDensitySolver function: if the density of states was only computed on a domain $[a,b]$ which is not sufficient to cover i…
-
(from user) I was recently stumped when someone here recently asked me to help extract Fourier electron difference maps from a GSAS-II X-ray fit.
The student claimed it was not possible. Some pe…
-
While the electron density dependence for line radiation is generally weak, some (such as Li0) have a significant dependence. To include this constructing separate drag terms (vnu, vsqnu, vnu_surf, an…
-
The problem: how to let HAPI clients know that there are different cadences of a dataset available in an automated way so that clients can automatically select an appropriate cadence.
This issue r…
-
I need to calculate the electron density on grid points after solving the FCI for a simple H2 system. Based on the issue #1334, I have tried to make the density matrix on AO basis although I face with…