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SpinDensityEstimator needs to be upgraded to support open boundary conditions

Open prckent opened this issue 3 years ago • 0 comments

Is your feature request related to a problem? Please describe.

The SpinDensityEstimator currently does not support open boundary conditions. Once supported we can deprecate or remove the DensityEstimator since the SpinDensityEstimator has a superset of the DensityEstimator functionality.

Describe the solution you'd like

Implement open boundary conditions

Additional context

This would be a good first code contribution or similarly a good topic for someone less familiar with the simulation/physics aspects of the code. The code in DensityEstimator should be translatable to SpinDensityEstimator.

See also https://github.com/QMCPACK/qmcpack/issues/2620

prckent avatar Jan 21 '22 17:01 prckent