PREFERRED_INTEGRAL_LIBRARY

Selects the implementation of individual Gaussian integral operations. [Edit on GitHub]

Keywords

Keyword descriptions

COULOMB_2C

Type: enum
Default: NATIVE
Usage: COULOMB_2C NATIVE

Description: Library used for two-center Coulomb integrals (Coulomb_2c).

Valid values:

  • NATIVE Use CP2K’s native implementation.

  • LIBINT Use the Libint implementation.

[Edit on GitHub]

COULOMB_3C

Type: enum
Default: NATIVE
Usage: COULOMB_3C NATIVE

Description: Library used for three-center Coulomb integrals (Coulomb_3c).

Valid values:

  • NATIVE Use CP2K’s native implementation.

  • LIBINT Use the Libint implementation.

[Edit on GitHub]