EEQ

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

Keywords

• ALPHA

• DIRECT

• EPS_DIIS

• MAX_DIIS

• MDIIS

• SDIIS

• SPARSE

Keyword descriptions

ALPHA: real = 7.50000000E-001

Usage: ALPHA 1.0

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

DIRECT: logical = F

Lone keyword: T

Usage: DIRECT

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

EPS_DIIS: real = 1.00000000E-010

Usage: EPS_DIIS 1.0E-10

Accuracy for the iterative solver. [Edit on GitHub]

MAX_DIIS: integer = 500

Usage: MAX_DIIS 100

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

MDIIS: integer = 12

Usage: MDIIS 10

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

SDIIS: integer = 3

Usage: SDIIS 4

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

SPARSE: logical = F

Lone keyword: T

Usage: SPARSE

Use a sparse method to solve the EEQ equations. (NYA) [Edit on GitHub]