Andrea Zen

Build script and Nexus support for CSCS Piz Daint

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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...

Cusp correction only works if atoms of same type are consecutive

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**Describe the bug** Cusp correction (in the CASINO way, for all-electron calculations, with a GTO basis set) only works if atoms of same type are consecutive. For instance, if I...

Is the ccECP Br.upf correct?

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I noticed that the Br.upf file for the ccECP pseudo: https://pseudopotentiallibrary.org/recipes/Br/ccECP/Br.upf has one local component and two non local, while the parametrised pseudo (e.g., https://pseudopotentiallibrary.org/recipes/Br/ccECP/Br.ccECP.gamess) do have three non local...

Cutoff value in H.ccECP.xml

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I think there is a problem in the file: https://pseudopotentiallibrary.org/recipes/H/ccECP/H.ccECP.xml In particular, the cutoff is set to: cutoff="1e-10". In fact, if I obtain the xml file from the UPF using...