The CP2K project : input section DIAGONALIZATION

Section DIAGONALIZATION

Index of all sections. This section is located at __ROOT__%FORCE_EVAL%DFT%SCF%DIAGONALIZATION.

Sets the various options for Kohn-Sham matrix diagonalization. This section can not be repeated and can be optional.

Subsections

Section keywords

Keyword descriptions

_SECTION_PARAMETERS_
&DIAGONALIZATION T
controls the activation of the ot method
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: F
ALGORITHM
ALGORITHM STANDARD
Algorithm to be used for diagonalization
This optional keyword expects a keyword. Default value: STANDARD
valid keywords:
  • STANDARD: Standard diagonalization: LAPACK methods or Jacobi.
  • OT: Iterative diagonalization using OT method
JACOBI_THRESHOLD
JACOBI_THRESHOLD 1.0E-6
Controls the accuracy of the pseudo-diagonalization method using Jacobi rotations
This optional keyword expects a real. Default value: 9.9999999999999995E-08
This keyword cites following reference: [Stewart1982]
EPS_JACOBI
EPS_JACOBI 1.0E-5
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.
This optional keyword expects a real. Default value: 0.0000000000000000E+00
This keyword cites following reference: [Stewart1982]
EPS_ADAPT
EPS_ADAPT 0.01
Required accuracy in iterative diagonalization as compared to current SCF convergence
This optional keyword expects a real. Default value: 0.0000000000000000E+00
MAX_ITER
MAX_ITER 20
Maximum number of iterations in iterative diagonalization
This optional keyword expects an integer. Default value: 50
EPS_ITER
EPS_ITER 1.e-8
Required accuracy in iterative diagonalization
This optional keyword expects a real. Default value: 1.0000000000000000E-08


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