LTBOUNDLIBXC: Difference between revisions

Revision as of 17:21, 12 January 2022

TBOUNDLIBXC = .TRUE. | .FALSE.
Default: TBOUNDLIBXC = .FALSE.

Description: TBOUNDLIBXC specifies whether or not the lower bound for the Kohn-Sham kinetic-energy density, $\tau_{\sigma}^{\textrm{W}}<\tau_{\sigma}$ , is enforced before $\tau_{\sigma}$ is used in a meta-GGA functional from Libxc.

The Kohn-Sham kinetic-energy density $\tau_{\sigma}$ should in principle be larger than the von Weizsäcker kinetic-energy density $\tau_{\sigma}^{\textrm{W}}$ . However, for numerical reasons this may not always be the case and can potentially lead to problems depending on the meta-GGA. When TBOUNDLIBXC=.TRUE., $\tau_{\sigma}=\max(\tau_{\sigma},\tau_{\sigma}^{\mathrm{W}})$ is applied before $\tau_{\sigma}$ is used in a meta-GGA functional from Libxc.

Related Tags and Sections

LIBXC1, METAGGA

Examples that use this tag

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-The Kohn-Sham kinetic-energy density <math>\tau_{\sigma}</math> should in principle be larger than the von Weizsäcker kinetic-energy density <math>\tau_{\sigma}^{\textrm{W}}</math>. However, for numerical reasons this may not always be the case and can potentially lead to problems depending on the meta-GGA. When {{TAG|TBOUNDLIBXC}}=.FALSE. <math>\tau_{\sigma}=\max(\tau_{\sigma},\tau_{\sigma}^{\mathrm{W}})</math>
+The Kohn-Sham kinetic-energy density <math>\tau_{\sigma}</math> should in principle be larger than the von Weizsäcker kinetic-energy density <math>\tau_{\sigma}^{\textrm{W}}</math>. However, for numerical reasons this may not always be the case and can potentially lead to problems depending on the meta-GGA. When {{TAG|TBOUNDLIBXC}}=.TRUE., <math>\tau_{\sigma}=\max(\tau_{\sigma},\tau_{\sigma}^{\mathrm{W}})</math> is applied before <math>\tau_{\sigma}</math> is used in a meta-GGA functional from Libxc.
 == Related Tags and Sections ==