Set precision for GTO evaulation as kwarg for a number of classes, determined on a default value, modified some tests

WagnerGroup / pyqmc

Python library for real space quantum Monte Carlo

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Set precision for GTO evaulation as kwarg for a number of classes, determined on a default value, modified some tests #412

Closed cychow2 closed 10 months ago

cychow2 commented 10 months ago

The precision for GTO evaluation can be now specified as a slater_kws (eval_gto_precision). It is used for determining the rcut for a periodic system. The default value of precision is 0.01.

cychow2 commented 10 months ago

Since Slater is not the only class calling PBCOrbitalEvaluatorKpoints, GTO evaulation precision is now a kwarg for Slater(), GeminalJastrow(), OBDMAccumulator(), TBDMAccumulator(). Modified some tests by setting higher eval GTO precision values so that they pass.

lkwagner commented 10 months ago

Addresses issue #407