Anouar Benali

the wavefunction xml file does not carry the full path of vp.h5

11

**Is your feature request related to a problem? Please describe.** when optimizing a parameter (regardless of the parameter), a vp.h5 file is created and a reference to the *.s0*.vp.h5 is...

Discrepancy between elements in structure and in the hamiltonian section do not cause an abort

3

**Is your feature request related to a problem? Please describe.** When running multiple systems, sometime input files are copied by hand. In this case, the structure had 3 elements (C,...

[WIP] Soa spherical tensor

7

Please review the [developer documentation](https://github.com/QMCPACK/qmcpack/wiki/Development-workflow) on the wiki of this project that contains help and requirements. ## Proposed changes Explicitly unrolling the functions in the Spherical harmonics evaluations based on...

VGHGH Not implemented in SoaSphericalTensor

6

**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...

[WIP] Batched converter

2

Please review the [developer documentation](https://github.com/QMCPACK/qmcpack/wiki/Development-workflow) on the wiki of this project that contains help and requirements. ## Proposed changes Describe what this PR changes and why. If it closes an...