-
Hello all developers of Pyscf
I have calculated the MO-coeff matrix by kHF of diamond, some elements appear different at each time of calculation, the difference can be higher than 10^-4. The differe…
-
### Describe the Testing Issue
I try to do relax for Pu, but the SCF cannot converge in 200 steps, and the drho even at 1e2 level.
```
DA193 -7.265806e+03 3.707718e-01 5.935e+00 3.761e+01
…
-
In the ADMM integration test, the line:
float u_bound = vdc * 0.5;
causes the error:
```
./dynamatic; set-src ./dynamatic/integration-test/admm/admm.c; set-clock-period 4; compile --si…
-
### Details
We are trying to use DFT+U method in ABACUS 3.6.0 to do SCF in a CeO2 (110) surface
And the SCF cannot converge
Input and output files:
[CeO2-dft-u.tar.gz](https://github.co…
-
### Describe the bug
I haved tested the bpcg method by using below examples, and the SCF is not converged, which can be converged in less than 20 steps by cg/dav methods.
[results.zip](https://git…
-
Random segfault in `Projecting occupied space` in response SCF test
-
Could you please help me on how to use the function Decoder_SCF_naive function?I know it requires the parameters K,N,vector bool of frozen bits,n_flips.I am wondering how to declare and pass the other…
-
I would like to use this library for running SCF for xTB. For using this library support for low electronic temperatures (~300K) would be needed.
-
I was wondering if it would be a good idea to add lowering support of `scf::IfOp` in `createSCFToCalyxPass` .
`createSCFToCalyxPass` claims to handle `BranchOpInterface` but when it encounters a `scf…
-
Currently the [upstream pass for loop invariant code motion](https://github.com/llvm/llvm-project/blob/7f1b465c6ae476e59dc90652d58fc648932d23b1/mlir/lib/Transforms/LoopInvariantCodeMotion.cpp#L47) per…