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Dear developers.
I am trying to do Spin-Orbit Coupling calculation with PySoc
I am using Python 3.10.12
What I have done so far (I am on WSL, since in GitHub the installation was on Linux-bas…
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Many atomic-orbital codes such as [ADF](https://www.scm.com/product/adf/) and [FHI-aims](https://fhi-aims.org/) solve Poisson's equation numerically with the scheme of Becke and Dickson from [J. Chem.…
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Currently, the specification does not clarify how to handle orbital energies, occupations or symmetries for open shell systems.
For coefficients, `moCoefficients` splits into `alphaCoefficients` an…
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I have a working prototype in Jmol now. Very simple to test.
Just:
1) download and unzip the [Jmol latest release] (https://sourceforge.net/projects/jmol/files/latest/download?source=files)
2)…
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Hi,
I'm currently experimenting with some integrals for implementing [GOSTSHYP](https://pubs.acs.org/doi/abs/10.1021/acs.jctc.0c01212) in `pyscf`.
For that, I need to build a custom "fakemol" and ba…
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**Describe the bug**
**To Reproduce**
We'll use QMCPACK/tests/solids/diamondC_1x1x1-Gaussian_pp_Tw_cplx/ system as test.
1.) Replace C_diamond-twist-third.wfj.xml with the attached XML
``…
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Hi, very nice project. Very nice to be able to try out the adaptive CC(P;Q) method and others in an easy way.
I was curious whether it would be possible to get the CC natural orbitals in the AO bas…
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```python
@jitclass([])
class NumbaClass():
def __init__(self):
pass
@njit(cache=True)
def calc(numbaObj):
pass
numbaObject = NumbaClass()
calc(numbaObject)
```
Each t…
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I remember this was supposed to be useful to the Avogadro integration somehow.
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### Describe the bug
The LCAO calculation of daily test 004_Li128C75H100O75 is unstable.
[004_Li128C75H100O75.zip](https://github.com/deepmodeling/abacus-develop/files/12679264/004_Li128C75H100O75.z…