OPT_EMBED

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

Subsections

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

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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

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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

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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

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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

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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

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

Description: Optimize embedding potential on the grid. [Edit on GitHub]

LEEUWEN_BAERENDS

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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

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Type: enum
Default: STEEPEST_DESCENT
Usage: OPTIMIZER LEVEL_SHIFT

Description: Optimize embedding potential. [Edit on GitHub]

Valid values:

STEEPEST_DESCENT Steepest descent.
QUASI_NEWTON Quasi-Newton.
LEVEL_SHIFT Level shift.

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. [Edit on GitHub]

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.

READ_EMBED_POT

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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

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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