# 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: logical = F

  Lone keyword: `T`

  Usage: &DIAG_SUB_SCF T

  controls the activation of inner SCF loop to refine occupations in MOS subspace [Edit on GitHub]

EPS_ADAPT_SCF: real = 1.00000000E+000

  Usage: EPS_ADAPT_SCF 1.e-1

  Required density matrix accuracy as compared to current SCF convergence [Edit on GitHub]

EPS_ENE: real = 1.00000000E-004

  Usage: EPS_ENE 1.e-8

  Required energy accuracy for convergence of subspace diagonalization [Edit on GitHub]

EPS_SKIP_SUB_DIAG: real = -1.00000000E+000

  Usage: EPS_SKIP_SUB_DIAG 0.001

  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: integer = 2

  Usage: MAX_ITER 20

  Maximum number of iterations for the SCF inner loop [Edit on GitHub]