HARRIS_METHOD

Sets the various options for the Harris method [Edit on GitHub]

Keywords

Keyword descriptions

SECTION_PARAMETERS

Type: logical
Default: F
Lone keyword: T
Usage: &HARRIS_METHOD T

Description: Controls the activation of the Harris method

[Edit on GitHub]

DEBUG_FORCES

Type: logical
Default: F
Lone keyword: T
Usage: DEBUG_FORCES T

Description: Additional output to debug Harris method forces.

[Edit on GitHub]

DEBUG_STRESS

Type: logical
Default: F
Lone keyword: T
Usage: DEBUG_STRESS T

Description: Additional output to debug Harris method stress.

[Edit on GitHub]

DENSITY_SOURCE

Type: enum
Default: ATOMIC
Usage: DENSITY_SOURCE ATOMIC

Description: Method to create the input density

Valid values:

  • ATOMIC Atomic densities

[Edit on GitHub]

ENERGY_FUNCTIONAL

Type: enum
Default: HARRIS
Usage: ENERGY_FUNCTIONAL HARRIS

Description: Functional used in energy correction

Valid values:

  • HARRIS Harris functional

[Edit on GitHub]

ORBITAL_BASIS

Type: enum
Default: ATOMIC_KIND_BASIS

Description: Specifies the type of basis to be used for the energy functional.

Valid values:

  • ATOMIC_KIND_BASIS Atomic kind orbital basis

[Edit on GitHub]