EEQ

Parameters needed for EEQ method and solver [Edit on GitHub]

Keywords

• ALPHA

• DIRECT

• EPS_DIIS

• MAX_DIIS

• MDIIS

• SDIIS

• SPARSE

• SPARSE_THRESHOLD

Keyword descriptions

ALPHA

Type: real
Default: 7.50000000E-001
Usage: ALPHA 1.0

Description: Step length of initial steepest descent steps. [Edit on GitHub]

DIRECT

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

Description: Use a direct method to solve the EEQ equations in PBC (matrix solver) [Edit on GitHub]

EPS_DIIS

Type: real
Default: 1.00000000E-010
Usage: EPS_DIIS 1.0E-10

Description: Accuracy for the iterative solver. [Edit on GitHub]

MAX_DIIS

Type: integer
Default: 500
Usage: MAX_DIIS 100

Description: Max. number of iterations for EEQ solver. [Edit on GitHub]

MDIIS

Type: integer
Default: 12
Usage: MDIIS 10

Description: Max. number of DIIS vectors used. [Edit on GitHub]

SDIIS

Type: integer
Default: 3
Usage: SDIIS 4

Description: Number of vectors accumulated before starting DIIS. [Edit on GitHub]

SPARSE

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

Description: Use the matrix-free projected-CG solver for periodic EEQ. The short-range response is stored sparsely and the translationally invariant long-range Coulomb response is applied by the FFT-based SPME operator. This path is shared by methods using CP2K EEQ charges, including GFN0-xTB and the internal DFT-D4 implementation. [Edit on GitHub]

SPARSE_THRESHOLD

Type: integer
Default: 256
Usage: SPARSE_THRESHOLD 256

Description: Automatically use the sparse periodic EEQ solver at or above this number of atoms for every method using CP2K EEQ charges. A non-positive value disables automatic selection. [Edit on GitHub]