PREFERRED_INTEGRAL_LIBRARY

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

Keywords

COULOMB_2C
COULOMB_3C

Keyword descriptions

COULOMB_2C

Type: enum
Default: LIBINT
Usage: COULOMB_2C LIBINT

Description: Preferred library for two-center Coulomb integrals (Coulomb_2c). Libint is used by default when available; otherwise the native implementation is used. [Edit on GitHub]

Valid values:

NATIVE Use CP2K’s native implementation.
LIBINT Use the Libint implementation.

COULOMB_3C

Type: enum
Default: LIBINT
Usage: COULOMB_3C LIBINT

Description: Preferred library for three-center Coulomb integrals (Coulomb_3c). Libint is used by default when available; otherwise the native implementation is used. [Edit on GitHub]

Valid values:

NATIVE Use CP2K’s native implementation.
LIBINT Use the Libint implementation.