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I have the following MLIR program:
test.mlir:
```
func.func @func1() -> f32 {
%idx0 = index.constant 0
%idx2 = index.constant 2
%c1396717254_i64 = arith.constant 1396717254 : i64
%c792_…
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This is a question for pyiron DFT users, mostly for @sudarsan-surendralal. I'm thinking about implementing the following two items in SPHInX:
1. Currently, scf outputs, such as free energy, are sto…
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To determine the occupation of electronic states during the SCF cycle, DFT codes often use a smearing. Currently in our implementation each code select the preferred smearing in the spirit of using "t…
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C:\Python27\Scripts>dump-scf.py chars.scf a
File "C:\Python27\Scripts\dump-scf.py", line 149
(tex_id, *rest) = struct.unpack('
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As of e7747e665baa92a90115c2719b91a96de92fac5f on Apple M1 Max and GFortran 11.3.0:
```console
$ fpm test --profile=release --flag "-ffast-math -march=native" test_dft_schroed_fast --verbose
[...]
…
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### Details
I would like to ask if there are any tutorials on calculating the magnetic anisotropy constant, thanks.
### Have you read FAQ on the online manual http://abacus.deepmodeling.com/en/lates…
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Hello,
I am using feff 10.0.0 to calculate XANES for the spinel structure FeCr2O4 and got the following issue in the SCF step:
![image](https://github.com/times-software/feff10/assets/104264401/…
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Psi4 doesn't seem to be initializing global variables in a way that can be accessed by plugins. One example is `psi::outfile`.
Steps to recreate:
- Create a new plugin. Tested on the scf template.…
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This issue is for discussion on best practices to achieve speedup for individual SCF iterations, particularly for plane-wave hard potentials.
This includes parallelization and any accelerating inpu…