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Section TDDFPT

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

parameters needed to set up the Time Dependent Density Functional PT. This section can not be repeated and can not be optional.

This section cites following reference: [Iannuzzi2005]

Subsections

Section keywords

Keyword descriptions

MAX_KV
MAX_KV someInteger>0
maximal number of Krylov space vectors
This optional keyword expects an integer. Default value: 60
variants: MAX_VECTORS
RESTARTS
RESTARTS someInteger>0
maximal number subspace search restarts
This optional keyword expects an integer. Default value: 5
variants: N_RESTARTS
NEV
NEV someInteger>0
number of excitations to calculate
This optional keyword expects an integer. Default value: 1
variants: N_EV, EV
NREORTHO
NREORTHO someInteger>0
number of reorthogonalization steps
This optional keyword expects an integer. Default value: 2
variants: N_REORTHO, REORTHO, REORTHOGONALITAZIONS
KERNEL
KERNEL logical_value
compute the kernel (debug purpose only)
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: T
variants: DO_KERNEL
LSD_SINGLETS
LSD_SINGLETS logical_value
compute singlets using lsd vxc kernel
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: F
INVERT_S
INVERT_S logical_value
use the inverse of the overlap matrix
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: T
variants: INVERT_OVERLAP
PRECONDITIONER
PRECONDITIONER logical_value
use the preconditioner (only for Davidson)
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: T
variants: PRECOND
RES_ETYPE
RES_ETYPE T
(singlets/triplets) for restricted calculation
This optional keyword expects a keyword. Default value: S
valid keywords: S, SINGLET, SINGLETS, T, TRIPLET, TRIPLETS
variants: RESTRICTED_EXCITATIONS_TYPE, RES_E_TYPE
DIAG_METHOD
DIAG_METHOD DAVIDSON
Diagonalization method used in tddfpt
This optional keyword expects a keyword. Default value: DAVIDSON
valid keywords: DAVIDSON, LANCZOS
variants: DIAGONALIZATION_METHOD, METHOD
OE_CORR
OE_CORR SAOP
Which type of orbital eigenvalue correction to use\n(to yield better HOMO-LUMO energies)
This optional keyword expects a keyword. Default value: NONE
valid keywords: NONE, LB, LB_ALPHA, LB94, GLLB, GLB, SAOP, SIC
variants: ORBITAL_EIGENVALUES_CORRECTION
CONVERGENCE
CONVERGENCE 1.0E-6
The convergence of the eigenvalues
This optional keyword expects a real. Default value: 1.0000000000000001E-05
variants: CONV


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