ATOM_GROUP

Section can be repeated.

Define a group of atoms for use in a CDFT constraint. Each repetition of this section creates a new constraint. [Edit on GitHub]

Mentions: ⭐Constrained DFT

Keywords

• ATOMS

• COEFF

• CONSTRAINT_TYPE

• FRAGMENT_CONSTRAINT

Keyword descriptions

ATOMS

Type: integer[ ]
Usage: ATOMS {integer} {integer} .. {integer}

Description: Specifies the list of atoms that are included in the constraint group. [Edit on GitHub]

Mentions: ⭐Constrained DFT

COEFF

Type: real[ ]
Repeatable: yes
Usage: COEFF 1.0 -1.0

Description: Defines coefficients for the atoms in the list of atoms. Accepts values +/-1.0. [Edit on GitHub]

Mentions: ⭐Constrained DFT

CONSTRAINT_TYPE

Type: enum
Default: CHARGE
Usage: CONSTRAINT_TYPE (CHARGE|MAGNETIZATION|ALPHA|BETA)

Description: Determines what type of constraint to apply. [Edit on GitHub]

Valid values:

• CHARGE Total charge density constraint (rho_alpha + rho_beta).

• MAGNETIZATION Magnetization density constraint (rho_alpha - rho_beta).

• ALPHA Alpha spin density constraint.

• BETA Beta spin density constraint.

Mentions: ⭐Constrained DFT

FRAGMENT_CONSTRAINT

Type: logical
Default: F
Lone keyword: T
Usage: FRAGMENT_CONSTRAINT

Description: Use a fragment based constraint. Takes as input the electron densities of two isolated fragments in the same geometry that they have in the full system. The isolated fragment densities are read from cube files defined in FRAGMENT_{A,B}FILE. For magnetization density constraints, additional files containing the spin difference densities must be defined with the keywords FRAGMENT{A,B}_SPIN_FILE. With this keyword active, the target value of the constraint is calculated from the the superposition of the isolated fragment densities. Supports only static calculations. [Edit on GitHub]

Mentions: ⭐Constrained DFT