DIAG_SUB_SCF

Activation of self-consistenf subspace refinement by diagonalization of H by adjusting the occupation but keeping the MOS unchanged. [Edit on GitHub]

Subsections

• MIXING

Keywords

• SECTION_PARAMETERS

• EPS_ADAPT_SCF

• EPS_ENE

• EPS_SKIP_SUB_DIAG

• MAX_ITER

Keyword descriptions

SECTION_PARAMETERS

Type: logical
Default: F
Lone keyword: T
Usage: &DIAG_SUB_SCF T

Description: controls the activation of inner SCF loop to refine occupations in MOS subspace

[Edit on GitHub]

EPS_ADAPT_SCF

Type: real
Default: 1.00000000E+000
Usage: EPS_ADAPT_SCF 1.e-1

Description: Required density matrix accuracy as compared to current SCF convergence

[Edit on GitHub]

EPS_ENE

Type: real
Default: 1.00000000E-004
Usage: EPS_ENE 1.e-8

Description: Required energy accuracy for convergence of subspace diagonalization

[Edit on GitHub]

EPS_SKIP_SUB_DIAG

Type: real
Default: -1.00000000E+000
Usage: EPS_SKIP_SUB_DIAG 0.001

Description: Level of convergence to be reached before starting the internal loop of subspace rotations. Above this threshold only the outer diagonalization method is used. If negative the subspace rotation is started at the first iteration

[Edit on GitHub]

MAX_ITER

Type: integer
Default: 2
Usage: MAX_ITER 20

Description: Maximum number of iterations for the SCF inner loop

[Edit on GitHub]