LTBOUNDLIBXC: Difference between revisions

Revision as of 17:23, 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 $\tau_{\sigma}$ ( $\tau_{\sigma}^{\textrm{W}}<\tau_{\sigma}$ ) 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

@@ Line 1: / Line 1: @@
 {{TAGDEF|TBOUNDLIBXC|.TRUE. {{!}} .FALSE. |.FALSE.}}
-Description: {{TAG|TBOUNDLIBXC}} specifies whether or not the lower bound for the Kohn-Sham kinetic-energy density, <math>\tau_{\sigma}^{\textrm{W}}<\tau_{\sigma}</math>, is enforced before <math>\tau_{\sigma}</math> is used in a meta-GGA functional from Libxc.
+Description: {{TAG|TBOUNDLIBXC}} specifies whether or not the lower bound for the Kohn-Sham kinetic-energy density <math>\tau_{\sigma}</math> (<math>\tau_{\sigma}^{\textrm{W}}<\tau_{\sigma}</math>) is enforced before <math>\tau_{\sigma}</math> is used in a meta-GGA functional from Libxc.
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