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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.
The text was updated successfully, but these errors were encountered:
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.
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.
The text was updated successfully, but these errors were encountered: