EEQ

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

Keywords

ALPHA

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

Description: Step length of initial steepest descent steps.

DIRECT

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

Description: Use a direct method to solve the EEQ equations in PBC (matrix solver)

EPS_DIIS

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

Description: Accuracy for the iterative solver.

MAX_DIIS

Type: integer
Default: 500
Usage: MAX_DIIS 100

Description: Max. number of iterations for EEQ solver.

MDIIS

Type: integer
Default: 12
Usage: MDIIS 10

Description: Max. number of DIIS vectors used.

SDIIS

Type: integer
Default: 3
Usage: SDIIS 4

Description: Number of vectors accumulated before starting DIIS.

SPARSE

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

Description: Use a sparse method to solve the EEQ equations. (NYA)