QMCPACK / QMCPACK/qmcpack

VGHGH Not implemented in SoaSphericalTensor

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#5,205 8 comments 0 reactions 0 assignees View on GitHub
Dominant language
C++
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Description

**Describe the bug**
Calling Force estimator from Legacy code leads to an error which was not present in the past. This is an attempt at reproducing the Paper on MDF using the input files in the MDF repo.
I call the Legacy code explicitly
```


legacy

```
Forces are Invoked in the hamiltonian using
` `
I get the following error:
```
terminate called after throwing an instance of 'std::runtime_error'
what(): SoaSphericalTensor::evaluateVGHGH(x,y,z): Not implemented

Aborted (core dumped)
```

**To Reproduce**
Steps to reproduce the behavior:
1. release version or git commit hash being built
Git branch: develop
Last git commit: 81ba5c2c3e2c219aca5ffa75a4bdc722ea004b8e-dirty
Last git commit date: Thu Oct 17 18:24:39 2024 -0500
Last git commit subject: Merge pull request #5202 from aannabe/qdens_corner

I added all files needed

**Expected behavior**
Reproduce results in the MDF repo "Dataset for Towards Quantum Monte Carlo Forces on Heavier Ions: Scaling Properties
Tiihonen, Juha; Clay III, Raymond C.; Krogel, Jaron T."

**System:**
- system name [e.g. fusiont5, summit]: Endymion (AMD Epyc Rome 64 cores. Anouar's Server)

**Additional context**
This is the Forces test I promised to run. System is the CO molecule.
[vmc.tar.gz](https://github.com/user-attachments/files/17437229/vmc.tar.gz)

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