KRYLOV
Keywords
Keyword descriptions
CHECK_MOS_CONV
Type: logical
Default: F
Lone keyword: T
Usage: CHECK_MOS_CONV T
Description: This requires to check the convergence of MOS also when standard diagonalization steps are performed, if the block krylov approach is active. [Edit on GitHub]
EPS_KRYLOV
Type: real
Default: 1.00000000E-007
Usage: EPS_KRYLOV 0.00001
Description: Convergence criterion for the MOs [Edit on GitHub]
EPS_STD_DIAG
Type: real
Default: -1.00000000E+000
Usage: EPS_STD_DIAG 0.001
Description: Level of convergence to be reached before starting the Lanczos procedure. Above this threshold a standard diagonalization method is used. If negative Lanczos is started at the first iteration [Edit on GitHub]
NBLOCK
Type: integer
Default: 32
Usage: NBLOCK 1
Description: Size of the block of vectors refined simultaneously by the Lanczos procedure [Edit on GitHub]
NKRYLOV
Type: integer
Default: 4
Usage: NKRYLOV 20
Description: Dimension of the Krylov space used for the Lanczos refinement [Edit on GitHub]