From 42f4f38ac18c7079f6438ffc54afae94a248452b Mon Sep 17 00:00:00 2001 From: EBB2675 Date: Wed, 20 Nov 2024 11:42:40 +0100 Subject: [PATCH] add integration_thresh and weight_cutoff to NumericalIntegration --- .../schema_packages/numerical_settings.py | 22 ++++++++++++++++++- 1 file changed, 21 insertions(+), 1 deletion(-) diff --git a/src/nomad_simulations/schema_packages/numerical_settings.py b/src/nomad_simulations/schema_packages/numerical_settings.py index 2986b674..63fb2ab4 100644 --- a/src/nomad_simulations/schema_packages/numerical_settings.py +++ b/src/nomad_simulations/schema_packages/numerical_settings.py @@ -169,7 +169,16 @@ class NumericalIntegration(NumericalSettings): """, ) - weight_approximtion = Quantity( + integration_thresh = Quantity( + type=np.float64, + description=""" + Accuracy threshold for integration grid. + GRIDTHR in Molpro. + BFCut in ORCA. + """, + ) + + weight_approximation = Quantity( type=str, description=""" Approximation applied to the weight when doing the numerical integration. @@ -178,6 +187,17 @@ class NumericalIntegration(NumericalSettings): """, ) + weight_cutoff = Quantity( + type=np.float64, + description=""" + Grid points very close to the nucleus can have very small grid weights. + These can be discarded with the option WEIGHT_CUT=thr, i.e., grid points with weights + smaller than thr will then not be used in the numerical integration anymore. + WEIGHT_CUT in Molpro. + Wcut in ORCA. + """, + ) + mesh = SubSection(sub_section=Mesh.m_def) def normalize(self, archive: 'EntryArchive', logger: 'BoundLogger') -> None: