HIRSHFELD_CONSTRAINT

Parameters for CDFT with a Gaussian Hirshfeld constraint. [Edit on GitHub]

Keywords

• ATOMIC_CUTOFF

• ATOMIC_RADII

• ATOMS_MEMORY

• EPS_CUTOFF

• GAUSSIAN_RADIUS

• GAUSSIAN_SHAPE

• PRINT_DENSITY

• SHAPE_FUNCTION

• USE_ATOMIC_CUTOFF

• USE_BOHR

Keyword descriptions

ATOMIC_CUTOFF

Type: real
Default: 1.00000000E-012
Usage: ATOMIC_CUTOFF {real}

Description: Numerical cutoff for calculation of Hirshfeld densities.

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ATOMIC_RADII

Type: real[ ]
Default: [angstrom]
Usage: ATOMIC_RADII {real} {real} {real}

Description: Defines custom radii to setup the spherical Gaussians. Give one value per element in the same order as they appear in the input coordinates.

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ATOMS_MEMORY

Type: integer
Default: 80
Usage: ATOMS_MEMORY

Description: Number of atomic gradients to store in memory.

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EPS_CUTOFF

Type: real
Default: 1.00000000E-012
Usage: EPS_CUTOFF {real}

Description: Numerical cutoff for calculation of weight function.

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GAUSSIAN_RADIUS

Type: real
Default: 3.00000000E+000 [angstrom]
Usage: GAUSSIAN_RADIUS

Description: Radius parameter controlling the creation of Gaussians.

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GAUSSIAN_SHAPE

Type: enum
Default: DEFAULT
Usage: GAUSSIAN_SHAPE (SINGLE|VDW|COVALENT|USER)

Description: Specifies the type of Gaussian used for SHAPE_FUNCTION GAUSSIAN.

Valid values:

• DEFAULT Use covalent radii (in angstrom) to construct Gaussians, but fixed 1.0_dp radius for elements with a radius larger than this value.

• SINGLE Single Gaussian for all atom types with radius given by GAUSSIAN_RADIUS.

• VDW Use van der Waals radii to construct Gaussians.

• COVALENT Use covalent radii to construct Gaussians.

• USER Use user defined radii (keyword ATOMIC_RADII) to construct Gaussians.

Mentions: ⭐Constrained DFT

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PRINT_DENSITY

Type: logical
Default: F
Lone keyword: T
Usage: PRINT_DENSITY TRUE

Description: Logical to control printing of Hirshfeld densities to .cube file.

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SHAPE_FUNCTION

Type: enum
Default: GAUSSIAN
Usage: SHAPE_FUNCTION {Gaussian,Density}

Description: Type of shape function used for Hirshfeld partitioning.

Valid values:

• GAUSSIAN One Gaussian per atom with radius determined by the keyword GAUSSIAN_SHAPE.

• DENSITY Atomic density expanded in terms of multiple Gaussians.

Mentions: ⭐Constrained DFT

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USE_ATOMIC_CUTOFF

Type: logical
Default: T
Lone keyword: T
Usage: USE_ATOMIC_CUTOFF TRUE

Description: Logical to control use of ATOMIC_CUTOFF.

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USE_BOHR

Type: logical
Default: F
Lone keyword: T
Usage: USE_BOHR .TRUE.

Description: Convert the Gaussian radius from angstrom to bohr. This results in a larger Gaussian than without unit conversion.

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