KRYLOV

Keywords

CHECK_MOS_CONV
EPS_KRYLOV
EPS_STD_DIAG
NBLOCK
NKRYLOV

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.

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EPS_KRYLOV

Type: real
Default: 1.00000000E-007
Usage: EPS_KRYLOV 0.00001

Description: Convergence criterion for the MOs

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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

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NBLOCK

Type: integer
Default: 32
Usage: NBLOCK 1

Description: Size of the block of vectors refined simultaneously by the Lanczos procedure

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NKRYLOV

Type: integer
Default: 4
Usage: NKRYLOV 20

Description: Dimension of the Krylov space used for the Lanczos refinement

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