HARRIS_METHOD

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

Keywords

Keyword descriptions

SECTION_PARAMETERS: logical = F

Lone keyword: T

Usage: &HARRIS_METHOD T

Controls the activation of the Harris method [Edit on GitHub]

DEBUG_FORCES: logical = F

Lone keyword: T

Usage: DEBUG_FORCES T

Additional output to debug Harris method forces. [Edit on GitHub]

DEBUG_STRESS: logical = F

Lone keyword: T

Usage: DEBUG_STRESS T

Additional output to debug Harris method stress. [Edit on GitHub]

DENSITY_SOURCE: enum = ATOMIC

Usage: DENSITY_SOURCE ATOMIC

Valid values:

  • ATOMIC Atomic densities

Method to create the input density [Edit on GitHub]

ENERGY_FUNCTIONAL: enum = HARRIS

Usage: ENERGY_FUNCTIONAL HARRIS

Valid values:

  • HARRIS Harris functional

Functional used in energy correction [Edit on GitHub]

ORBITAL_BASIS: enum = ATOMIC_KIND_BASIS

Valid values:

  • ATOMIC_KIND_BASIS Atomic kind orbital basis

Specifies the type of basis to be used for the energy functional. [Edit on GitHub]