DIAGONALIZATION
Set up type and parameters for Kohn-Sham matrix diagonalization. [Edit on GitHub]
Subsections
Keywords
Keyword descriptions
- SECTION_PARAMETERS
Type: logical
Default: F
Lone keyword: T
Usage: &DIAGONALIZATION TDescription: controls the activation of the diagonalization method
- ALGORITHM
Type: enum
Default: STANDARD
Usage: ALGORITHM STANDARDDescription: Algorithm to be used for diagonalization
Valid values:
STANDARDStandard diagonalization: LAPACK methods or Jacobi.OTIterative diagonalization using OT methodLANCZOSBlock Krylov-space approach to self-consistent diagonalisationDAVIDSONPreconditioned blocked DavidsonFILTER_MATRIXFilter matrix diagonalization
- EPS_ADAPT
Type: real
Default: 0.00000000E+000
Usage: EPS_ADAPT 0.01Description: Required accuracy in iterative diagonalization as compared to current SCF convergence
- EPS_ITER
Type: real
Default: 1.00000000E-008
Usage: EPS_ITER 1.e-8Description: Required accuracy in iterative diagonalization
- EPS_JACOBI
Type: real
Default: 0.00000000E+000
Usage: EPS_JACOBI 1.0E-5Description: Below this threshold value for the SCF convergence the pseudo-diagonalization method using Jacobi rotations is activated. This method is much faster than a real diagonalization and it is even speeding up while achieving full convergence. However, it needs a pre-converged wavefunction obtained by at least one real diagonalization which is further optimized while keeping the original eigenvalue spectrum. The MO eigenvalues are NOT updated. The method might be useful to speed up calculations for large systems e.g. using a semi-empirical method.
References: Stewart1982
- JACOBI_THRESHOLD
Type: real
Default: 1.00000000E-007
Usage: JACOBI_THRESHOLD 1.0E-6Description: Controls the accuracy of the pseudo-diagonalization method using Jacobi rotations
References: Stewart1982
- MAX_ITER
Type: integer
Default: 2
Usage: MAX_ITER 20Description: Maximum number of iterations in iterative diagonalization