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 [Edit on GitHub]
Valid values:
ATOMICAtomic densitiesCUBEElectron density read directly from a Gaussian cube fileCUBE_FITCube density fitted by a constrained AO density matrix. This dense reference method currently requires GPW, a spin-restricted calculation, and the Gamma point
DIRECT_DENSITY_MATRIX_ENERGY
Type: logical
Default: F
Lone keyword: T
Usage: DIRECT_DENSITY_MATRIX_ENERGY T
Description: Evaluate the fitted AO density matrix directly, without a NONSCF eigensolver. Requires DENSITY_SOURCE CUBE_FIT. CP2K reports both the consistent trial-density-matrix energy and a Harris-like energy based on the original cube density. [Edit on GitHub]
ENERGY_FUNCTIONAL
Type: enum
Default: HARRIS
Usage: ENERGY_FUNCTIONAL HARRIS
Description: Functional used in energy correction [Edit on GitHub]
Valid values:
HARRISHarris functional
FILE_DENSITY
Type: string
Usage: FILE_DENSITY
Description: Filename of the electron density in Gaussian cube format. Used when DENSITY_SOURCE is CUBE or CUBE_FIT. The cube grid has to coincide with the finest CP2K real-space grid. [Edit on GitHub]
FIT_EPS
Type: real
Default: 1.00000000E-003
Usage: FIT_EPS 1.0E-3
Description: Target RMS error of the fitted density for CUBE_FIT. [Edit on GitHub]
FIT_MAX_BACKTRACK
Type: integer
Default: 20
Usage: FIT_MAX_BACKTRACK 20
Description: Maximum number of line-search reductions in each CUBE_FIT iteration. [Edit on GitHub]
FIT_MAX_ITER
Type: integer
Default: 50
Usage: FIT_MAX_ITER 50
Description: Maximum number of projected-gradient iterations for CUBE_FIT. [Edit on GitHub]
FIT_METHOD
Type: enum
Default: LEAST_SQUARES
Usage: FIT_METHOD LEAST_SQUARES
Description: Objective used to reconstruct an AO density matrix for CUBE_FIT. RELATIVE_ENTROPY uses the frozen H[n_cube] Fermi matrix as a physical prior. The current implementation is a dense cubic reference method. [Edit on GitHub]
Valid values:
LEAST_SQUARESConstrained least-squares density fitRELATIVE_ENTROPYFermionic relative-entropy/Mermin reconstruction with H[n_cube] prior
FIT_RELATIVE_ENTROPY_WEIGHT
Type: real
Default: 1.00000000E-003
Usage: FIT_RELATIVE_ENTROPY_WEIGHT 1.0E-3
Description: Weight multiplying the dimensionless fermionic relative entropy in the regularized CUBE_FIT objective. [Edit on GitHub]
FIT_STEP_SIZE
Type: real
Default: 1.00000000E+000
Usage: FIT_STEP_SIZE 1.0
Description: Initial spectral projected-gradient step size for CUBE_FIT. [Edit on GitHub]
FIT_TEMPERATURE
Type: real
Default: 3.00000000E+002 [K]
Usage: FIT_TEMPERATURE [K] 300
Description: Electronic temperature of the Fermi-matrix prior used by FIT_METHOD RELATIVE_ENTROPY. [Edit on GitHub]
ORBITAL_BASIS
Type: enum
Default: ATOMIC_KIND_BASIS
Description: Specifies the type of basis to be used for the energy functional. [Edit on GitHub]
Valid values:
ATOMIC_KIND_BASISAtomic kind orbital basis