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QMCPACK / qmcpack

Main repository for QMCPACK, an open-source production level many-body ab initio Quantum Monte Carlo code for computing the electronic structure of atoms, molecules, and solids with full performance portable GPU support
http://www.qmcpack.org
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Automate J2 cusp value in case of spin-orbit #5180

Open ye-luo opened 1 week ago

ye-luo commented 1 week ago

Is your feature request related to a problem? Please describe. Current code set J2 spin-like cusp value to -0.25 by default but this is not a good value for SO. Describe the solution you'd like Some change can be made in the J2 builder to detect if SO is in use and set the value to -0.5 by default. In addition, there is a missing check probably to stop more than one species in the electron particle set when SO is in use.

camelto2 commented 1 week ago

For reference, if you use nexus it automatically sets the appropriate cusps for you. But I agree, this should be done inside qmcpack for those who don't use nexus.

prckent commented 1 week ago

Thanks. The internal QMCPACK defaults should be physically correct, so this is worth improving.