STDA

parameters needed and setup for sTDA calculations [Edit on GitHub]

Keywords

COULOMB_SR_CUT

Type: real
Default: 2.00000000E+001
Usage: COULOMB_SR_CUT rcut

Description: Maximum range of short range part of Coulomb interaction.

COULOMB_SR_EPS

Type: real
Default: 1.00000000E-003
Usage: COULOMB_SR_EPS sreps

Description: Threshold for short range part of Coulomb interaction.

DO_EWALD

Type: logical
Default: F
Lone keyword: T
Usage: DO_EWALD

Description: Use Ewald type method for Coulomb interaction

DO_EXCHANGE

Type: logical
Default: T
Lone keyword: T
Usage: DO_EXCHANGE

Description: Explicitly including or switching off sTDA exchange

EPS_TD_FILTER

Type: real
Default: 1.00000000E-010
Usage: EPS_TD_FILTER epsf

Description: Threshold for filtering the transition density matrix

FRACTION

Type: real
Default: 0.00000000E+000
Aliases: HFX_FRACTION
Usage: FRACTION 0.0

Description: The fraction of TB Hartree-Fock exchange to use in the Kernel. 0.0 implies no HFX part is used in the kernel.

MATAGA_NISHIMOTO_CEXP

Type: real
Default: -9.90000000E+001
Usage: MATAGA_NISHIMOTO_CEXP cexp

Description: Exponent used in Mataga-Nishimoto formula for Coulomb (alpha). Default value is method dependent!

MATAGA_NISHIMOTO_XEXP

Type: real
Default: -9.90000000E+001
Usage: MATAGA_NISHIMOTO_XEXP xexp

Description: Exponent used in Mataga-Nishimoto formula for Exchange (beta). Default value is method dependent!