LTBOUNDLIBXC: Difference between revisions

Revision as of 15:46, 12 January 2022

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

Description: TBOUNDLIBXC specifies whether or not the Kohn-Sham kinetic-energy density $\tau _{\sigma }$ is forced to be larger than the Weizsäcker kinetic-energy density $\tau _{\sigma }^{\textrm {W}}$ .

For many functionals implemented in the library of exchange-correlation functionals Libxc^[1]^[2]^[3] it is possible to modify the parameters if one does not want to use the default values. If a functional from Libxc has parameters that can be modified, then they are listed in OUTCAR below "Parameters of Libxc functionals:" as P $n$ ( $n=1,2,...$ ).

[marques:cpc:2012-1] M. A. L. Marques, M. J. T. Oliveira, and T. Burnus, Comput. Phys. Commun., 183, 2272 (2012).

[lehtola:sx:2018-2] S. Lehtola, C. Steigemann, M. J. T. Oliveira, and M. A. L. Marques, SoftwareX, 7, 1 (2018).

[libxc-3] ttps://libxc.gitlab.io

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@@ Line 1: / Line 1: @@
 {{TAGDEF|TBOUNDLIBXC|.TRUE. {{!}} .FALSE. |.FALSE.}}
-Description: {{TAG|TBOUNDLIBXC}} specifies whether or not the kinetic-energy density <math>\tau_{\sigma}</math> is forced to be larger than the Weizsäcker <math>\tau_{\sigma}^{\textrm{W}}</math>.
+Description: {{TAG|TBOUNDLIBXC}} specifies whether or not the Kohn-Sham kinetic-energy density <math>\tau_{\sigma}</math> is forced to be larger than the Weizsäcker kinetic-energy density <math>\tau_{\sigma}^{\textrm{W}}</math>.
 ----
 For many functionals implemented in the library of exchange-correlation functionals Libxc{{cite|marques:cpc:2012}}{{cite|lehtola:sx:2018}}{{cite|libxc}} it is possible to modify the parameters if one does not want to use the default values. If a functional from Libxc has parameters that can be modified, then they are listed in {{FILE|OUTCAR}} below "Parameters of Libxc functionals:" as P<math>n</math> (<math>n=1, 2, ...</math>).