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: real = 1.12490000E+000

Usage: CHARGE_DISTR_WIDTH 3.000

Width of the Gaussian representing point charges. To be used with ADD_COULOMB_POT. [Edit on GitHub]

DENS_CONV_INT: real = 1.00000000E-001

Usage: DENS_CONV_INT 0.1

Convergence criterion for the integrated electron density difference. [Edit on GitHub]

DENS_CONV_MAX: real = 1.00000000E-002

Usage: DENS_CONV_MAX 0.01

Convergence criterion for the maximum electron density difference. [Edit on GitHub]

EMBED_CUBE_FILE_NAME: string

Usage: EMBED_CUBE_FILE_NAME

Root of the file name where to read the embedding potential (guess) as a cube. [Edit on GitHub]

EMBED_RESTART_FILE_NAME: string

Usage: EMBED_RESTART_FILE_NAME

Root of the file name where to read the embedding potential guess. [Edit on GitHub]

EMBED_SPIN_CUBE_FILE_NAME: string

Usage: EMBED_SPIN_CUBE_FILE_NAME

Root of the file name where to read the spin part of the embedding potential (guess) as a cube. [Edit on GitHub]

FAB: logical = F

Usage: FAB .TRUE.

Finzel-Ayers-Bultinck iterative update. Generally, not reliable. [Edit on GitHub]

GRID_OPT: logical = T

Usage: GRID_OPT .TRUE.

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

LEEUWEN_BAERENDS: logical = F

Usage: LEEUWEN-BAERENDS .TRUE.

Van Leeuwen-Baerends iterative update. Alternative to Wu-Yang optimizer. Use only with ADD_CONTST_POT. [Edit on GitHub]

N_ITER: integer = 50

Usage: N_ITER 75

Maximum number of iterations in the optimization procedure. [Edit on GitHub]

OPTIMIZER: enum = STEEPEST_DESCENT

Usage: OPTIMIZER LEVEL_SHIFT

Valid values:

• STEEPEST_DESCENT Steepest descent.

• QUASI_NEWTON Quasi-Newton.

• LEVEL_SHIFT Level shift.

Optimize embedding potential. [Edit on GitHub]

POT_GUESS: enum = NONE

Usage: POT_GUESS NONE

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.

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]

READ_EMBED_POT: logical = F

Usage: READ_EMBED_POT .FALSE.

Read the embedding potential restart vector as a guess. [Edit on GitHub]

READ_EMBED_POT_CUBE: logical = F

Usage: READ_EMBED_POT_CUBE .FALSE.

Read the embedding potential (restart) from the cube file. [Edit on GitHub]

REG_LAMBDA: real = 1.00000000E-004

Usage: REG_LAMBDA 0.0001

Parameter for Yang’s regularization involving kinetic matrix. [Edit on GitHub]

SPIN_DENS_CONV_INT: real = 1.00000000E-001

Usage: SPIN_DENS_CONV_INT 0.1

Convergence criterion for the integrated electron density difference. [Edit on GitHub]

SPIN_DENS_CONV_MAX: real = 1.00000000E-002

Usage: SPIN_DENS_CONV_MAX 0.01

Convergence criterion for the maximum electron density difference. [Edit on GitHub]

TRUST_RAD: real = 5.00000000E-001

Usage: TRUST_RAD 0.5

Maximum number of iterations in the optimization procedure. [Edit on GitHub]

VW_CUTOFF: real = 1.00000000E-002

Usage: VW_CUTOFF 0.01

Cutoff for von Weizsacker potential in the FAB optimization procedure. [Edit on GitHub]

VW_SMOOTH_CUT_RANGE: real = 1.00000000E+000

Usage: VW_SMOOTH_CUT_RANGE 1.0

Smooth cutoff range for von Weizsacker potential in the FAB optimization procedure. [Edit on GitHub]