Section DIAG_SUB_SCF

• Activation of self-consistenf subspace refinement by diagonalization of H by adjusting the occupation but keeping the MOS unchanged.

• Section path: CP2K_INPUT / FORCE_EVAL / DFT / SCF / DIAGONALIZATION / DIAG_SUB_SCF

• This section cannot be repeated and can be optional.

• Subsections

  • MIXING

• Keywords

  • SECTION_PARAMETERS
  • EPS_ADAPT_SCF
  • EPS_ENE
  • EPS_SKIP_SUB_DIAG
  • MAX_ITER

• Keyword descriptions

  SECTION_PARAMETERS
  	&DIAG_SUB_SCF T
  	controls the activation of inner SCF loop to refine occupations in MOS subspace
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  EPS_ADAPT_SCF
  	EPS_ADAPT_SCF 1.E-1
  	Required density matrix accuracy as compared to current SCF convergence
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E+00

  EPS_ENE
  	EPS_ENE 1.E-8
  	Required energy accuracy for convergence of subspace diagonalization
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-04

  EPS_SKIP_SUB_DIAG
  	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
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: -1.00000000E+00

  MAX_ITER
  	MAX_ITER 20
  	Maximum number of iterations for the SCF inner loop
  	This optional keyword cannot be repeated and it expects precisely one integer.
  	Default value: 2