LTBOUNDLIBXC: Difference between revisions

Revision as of 15:34, 12 January 2022

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

Description: LIBXC1_Pn and LIBXC2_Pn, where $n=1, 2, ...$ allow to specify the values of the parameters of the functionals implemented in Libxc that are called with LIBXC1 and LIBXC2, respectively.

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

[1]

[2]

[3]

@@ Line 1: / Line 1: @@
-dwdwdw
+{{TAGDEF|TBOUNDLIBXC|.TRUE. {{!}} .FALSE. |.FALSE.}}
+Description: {{TAG|LIBXC1_Pn}} and [[LIBXC1_Pn|LIBXC2_Pn]], where <math>n=1, 2, ...</math> allow to specify the values of the parameters of the functionals implemented in Libxc that are called with {{TAG|LIBXC1}} and {{TAG|LIBXC2}}, respectively.
+----
+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>).