OPT_EMBED

This section specifies optional parameters for DFT embedding potential optimization. [Edit on GitHub]

Subsections

• EMBED_DENS_DIFF
• EMBED_POT_CUBE
• EMBED_POT_VECTOR
• WRITE_SIMPLE_GRID

Keywords

• CHARGE_DISTR_WIDTH

• DENS_CONV_INT

• DENS_CONV_MAX

• EMBED_CUBE_FILE_NAME

• EMBED_RESTART_FILE_NAME

• EMBED_SPIN_CUBE_FILE_NAME

• FAB

• GRID_OPT

• LEEUWEN-BAERENDS

• N_ITER

• OPTIMIZER

• POT_GUESS

• READ_EMBED_POT

• READ_EMBED_POT_CUBE

• REG_LAMBDA

• SPIN_DENS_CONV_INT

• SPIN_DENS_CONV_MAX

• TRUST_RAD

• VW_CUTOFF

• VW_SMOOTH_CUT_RANGE

Keyword descriptions

CHARGE_DISTR_WIDTH

Type: real
Default: 1.12490000E+000
Usage: CHARGE_DISTR_WIDTH 3.000

Description: Width of the Gaussian representing point charges. To be used with ADD_COULOMB_POT.

[Edit on GitHub]

DENS_CONV_INT

Type: real
Default: 1.00000000E-001
Usage: DENS_CONV_INT 0.1

Description: Convergence criterion for the integrated electron density difference.

[Edit on GitHub]

DENS_CONV_MAX

Type: real
Default: 1.00000000E-002
Usage: DENS_CONV_MAX 0.01

Description: Convergence criterion for the maximum electron density difference.

[Edit on GitHub]

EMBED_CUBE_FILE_NAME

Type: string
Usage: EMBED_CUBE_FILE_NAME

Description: Root of the file name where to read the embedding potential (guess) as a cube. Whitespace-separated cube values are accepted. If adjacent values are written without whitespace, each value must occupy a 13-character E13.5 field.

[Edit on GitHub]

EMBED_RESTART_FILE_NAME

Type: string
Usage: EMBED_RESTART_FILE_NAME

Description: Root of the file name where to read the embedding potential guess.

[Edit on GitHub]

EMBED_SPIN_CUBE_FILE_NAME

Type: string
Usage: EMBED_SPIN_CUBE_FILE_NAME

Description: Root of the file name where to read the spin part of the embedding potential (guess) as a cube. Whitespace-separated cube values are accepted. If adjacent values are written without whitespace, each value must occupy a 13-character E13.5 field.

[Edit on GitHub]

FAB

Type: logical
Default: F
Usage: FAB .TRUE.

Description: Finzel-Ayers-Bultinck iterative update. Generally, not reliable.

[Edit on GitHub]

GRID_OPT

Type: logical
Default: T
Usage: GRID_OPT .TRUE.

Description: Optimize embedding potential on the grid.

[Edit on GitHub]

LEEUWEN_BAERENDS

Type: logical
Default: F
Usage: LEEUWEN-BAERENDS .TRUE.

Description: Van Leeuwen-Baerends iterative update. Alternative to Wu-Yang optimizer. Use only with ADD_CONTST_POT.

[Edit on GitHub]

N_ITER

Type: integer
Default: 50
Usage: N_ITER 75

Description: Maximum number of iterations in the optimization procedure.

[Edit on GitHub]

OPTIMIZER

Type: enum
Default: STEEPEST_DESCENT
Usage: OPTIMIZER LEVEL_SHIFT

Description: Optimize embedding potential.

Valid values:

• STEEPEST_DESCENT Steepest descent.

• QUASI_NEWTON Quasi-Newton.

• LEVEL_SHIFT Level shift.

[Edit on GitHub]

POT_GUESS

Type: enum
Default: NONE
Usage: POT_GUESS NONE

Description: Specifies the guess of the embedding potential. For optimization in finite basis (not grid optimization) in is a constant part to be added to the one in finite basis.

Valid values:

• NONE Initial guess is zero grid.

• DIFF Initial density difference. A euristic but working approach.

• FERMI_AMALDI Fermi-Amaldi potential. More rigorous than DIFF, although less efficient.

• RESP Coulomb interaction between the subsystem using RESP charges) on the total system.

[Edit on GitHub]

READ_EMBED_POT

Type: logical
Default: F
Usage: READ_EMBED_POT .FALSE.

Description: Read the embedding potential restart vector as a guess.

[Edit on GitHub]

READ_EMBED_POT_CUBE

Type: logical
Default: F
Usage: READ_EMBED_POT_CUBE .FALSE.

Description: Read the embedding potential (restart) from the cube file. Whitespace-separated cube values are accepted. If adjacent values are written without whitespace, each value must occupy a 13-character E13.5 field.

[Edit on GitHub]

REG_LAMBDA

Type: real
Default: 1.00000000E-004
Usage: REG_LAMBDA 0.0001

Description: Parameter for Yang’s regularization involving kinetic matrix.

[Edit on GitHub]

SPIN_DENS_CONV_INT

Type: real
Default: 1.00000000E-001
Usage: SPIN_DENS_CONV_INT 0.1

Description: Convergence criterion for the integrated electron density difference.

[Edit on GitHub]

SPIN_DENS_CONV_MAX

Type: real
Default: 1.00000000E-002
Usage: SPIN_DENS_CONV_MAX 0.01

Description: Convergence criterion for the maximum electron density difference.

[Edit on GitHub]

TRUST_RAD

Type: real
Default: 5.00000000E-001
Usage: TRUST_RAD 0.5

Description: Maximum number of iterations in the optimization procedure.

[Edit on GitHub]

VW_CUTOFF

Type: real
Default: 1.00000000E-002
Usage: VW_CUTOFF 0.01

Description: Cutoff for von Weizsacker potential in the FAB optimization procedure.

[Edit on GitHub]

VW_SMOOTH_CUT_RANGE

Type: real
Default: 1.00000000E+000
Usage: VW_SMOOTH_CUT_RANGE 1.0

Description: Smooth cutoff range for von Weizsacker potential in the FAB optimization procedure.

[Edit on GitHub]