TDDFPT

References: Iannuzzi2005

Old TDDFPT code. Use new version in CP2K_INPUT / FORCE_EVAL / PROPERTIES / TDDFPT [Edit on GitHub]

Subsections

• SIC
• XC

Keywords

• CONVERGENCE

• DIAG_METHOD

• INVERT_S

• KERNEL

• LSD_SINGLETS

• MAX_KV

• NEV

• NLUMO

• NREORTHO

• OE_CORR

• PRECONDITIONER

• RESTARTS

• RES_ETYPE

Keyword descriptions

CONVERGENCE: real = 1.00000000E-005

Aliases: CONV

Usage: CONVERGENCE 1.0E-6

The convergence of the eigenvalues [Edit on GitHub]

DIAG_METHOD: enum = DAVIDSON

Aliases: DIAGONALIZATION_METHOD ,METHOD

Usage: DIAG_METHOD DAVIDSON

Valid values:

• DAVIDSON

• LANCZOS

Diagonalization method used in tddfpt [Edit on GitHub]

INVERT_S: logical = T

Aliases: INVERT_OVERLAP

Lone keyword: T

Usage: INVERT_S logical_value

use the inverse of the overlap matrix [Edit on GitHub]

KERNEL: logical = T

Aliases: DO_KERNEL

Lone keyword: T

Usage: KERNEL logical_value

compute the kernel (debug purpose only) [Edit on GitHub]

LSD_SINGLETS: logical = F

Lone keyword: T

Usage: LSD_SINGLETS logical_value

compute singlets using lsd vxc kernel [Edit on GitHub]

MAX_KV: integer = 60

Aliases: MAX_VECTORS

Usage: MAX_KV someInteger>0

maximal number of Krylov space vectors [Edit on GitHub]

NEV: integer = 1

Aliases: N_EV ,EV

Usage: NEV someInteger>0

number of excitations to calculate [Edit on GitHub]

NLUMO: integer = 5

Usage: NLUMO 10

number of additional unoccupied orbitals [Edit on GitHub]

NREORTHO: integer = 2

Aliases: N_REORTHO ,REORTHO ,REORTHOGONALITAZIONS

Usage: NREORTHO someInteger>0

number of reorthogonalization steps [Edit on GitHub]

OE_CORR: enum = NONE

Aliases: ORBITAL_EIGENVALUES_CORRECTION

Usage: OE_CORR SAOP

Valid values:

• NONE

• LB

• LB_ALPHA

• LB94

• GLLB

• GLB

• SAOP

• SIC

Which type of orbital eigenvalue correction to use (to yield better HOMO-LUMO energies) [Edit on GitHub]

PRECONDITIONER: logical = T

Aliases: PRECOND

Lone keyword: T

Usage: PRECONDITIONER logical_value

use the preconditioner (only for Davidson) [Edit on GitHub]

RESTARTS: integer = 5

Aliases: N_RESTARTS

Usage: RESTARTS someInteger>0

maximal number subspace search restarts [Edit on GitHub]

RES_ETYPE: enum = S

Aliases: RESTRICTED_EXCITATIONS_TYPE ,RES_E_TYPE

Usage: RES_ETYPE T

Valid values:

• S

• SINGLET

• SINGLETS

• T

• TRIPLET

• TRIPLETS

(singlets/triplets) for restricted calculation [Edit on GitHub]