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### Describe the bug
While do EXX SCF calculation in Fe2 bulk (target: ferromagnetic system), HSE can give normal results with normal energy and magnetic moments
```
Updating EXX and rerun SCF …
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**Epic:** Access technical data
***
### Story details
#### As a
Private sector
#### I need to
Access the Single Commissioning Framework portal
#### So that
I can easily submit my applica…
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I've been thinking about the initialization of the SCF environments recently. Currently, we offer three named ways to initialize and set up SCF environments:
https://github.com/GQCG/GQCP/blob/3fa11…
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double dV_e_scf(struct background *pba,
double phi
) {
double scf_lambda = pba->scf_parameters[0];
// double scf_alpha = pba->scf_parameters[1];
// double…
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大佬，能否提供个现成的client，编程苦手，调试了半天也没搞出来，跪求单播
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### Details
I generated 12 structures (each in a different chemical composition) using CALYPSO (a structure-search software).
**The overall average performance against QE is nearly 60% slower.**
![…
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This feature is currently unavailable due to the blacklist in https://github.com/pyscf/pyscf/blob/943d39a970a3c30ce6cd73ac3c5bf386155d388e/pyscf/scf/dispersion.py#L52 . It would be useful to have thi…
sunqm updated
1 month ago
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Hi, I read the code and find two writing issues:
Firstly, it is at line 534 in input.c
```
char * const unknown_namestrings[] = {"h", /* unknown param for target '100*…
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I made a small change to my code in the `programming_examples/channel_examples/channel_sizes` example in the branch `channel-scffor-indices` where I change a python for-loop which generates `ChannelPu…
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Use packing between L2 and L1 for convolution.
Using upstream MLIR packing I get the following.
```
func.func @conv_2d_nhwc_hwcf_dispatch_0_conv_2d_nhwc_hwcf_2x12x12x64x3x3x32_i32() attributes …