LIBXC1: Difference between revisions

Revision as of 09:23, 21 December 2021

LIBXC1 = [integer] or [string]

Description: LIBXC1 and LIBXC2 specify the functionals from the library of exchange-correlation functionals ^[1]^[2] that one wants to use.

LIBXC1 and LIBXC2 can be either integers or strings. The available functionals are listed on the Libxc website^[3] and are essentially of three types: exchange (_X_), correlation (_C_) or exchange-correlation (_XC_). The possibilities for LIBXC1 and LIBXC2 are the following:

Both LIBXC1 and LIBXC2 are specified and correspond to the exchange (_X_) and correlation (_C_) functionals, respectively, or the reverse.
Only LIBXC1 (or LIBXC2 ) is specified and corresponds to an exchange (_X_) or exchange-correlation (_XC_) functional. It can also be a correlation (_C_) functional, but such a calculation without exchange would not make sense. Examples of the use of LIBXC are given below.

PBE

GGA = LIBXC
LIBXC1 = 101
LIBXC2 = 130

or

GGA = LIBXC
LIBXC1 = GGA_X_PBE
LIBXC2 = GGA_C_PBE

Related Tags and Sections

AGGAX, AGGAC, ALDAC, LHFCALC, hybrid functionals, settings for specific hybrid functionals

Examples that use this tag

[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://www.tddft.org/programs/libxc/]

[1]

[2]

[3]

@@ Line 16: / Line 16: @@
 or
   {{TAG|GGA}} = LIBXC
-  {{TAG|LIBXC1}} = 101
+  {{TAG|LIBXC1}} = GGA_X_PBE
-  {{TAG|LIBXC2}} = 130
+  {{TAG|LIBXC2}} = GGA_C_PBE
 <references>
 <ref name="libxc">https://www.tddft.org/programs/libxc/]</ref>