STDA

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

Keywords

COULOMB_SR_CUT: real = 2.00000000E+001 

Usage: COULOMB_SR_CUT rcut

Maximum range of short range part of Coulomb interaction. [Edit on GitHub]

COULOMB_SR_EPS: real = 1.00000000E-003 

Usage: COULOMB_SR_EPS sreps

Threshold for short range part of Coulomb interaction. [Edit on GitHub]

DO_EWALD: logical = F 

Lone keyword: T

Usage: DO_EWALD

Mentions: ⭐Optical Spectroscopy

Use Ewald type method for Coulomb interaction [Edit on GitHub]

DO_EXCHANGE: logical = T 

Lone keyword: T

Usage: DO_EXCHANGE

Explicitly including or switching off sTDA exchange [Edit on GitHub]

EPS_TD_FILTER: real = 1.00000000E-010 

Usage: EPS_TD_FILTER epsf

Threshold for filtering the transition density matrix [Edit on GitHub]

FRACTION: real = 0.00000000E+000 

Aliases: HFX_FRACTION

Usage: FRACTION 0.0

Mentions: ⭐Optical Spectroscopy

The fraction of TB Hartree-Fock exchange to use in the Kernel. 0.0 implies no HFX part is used in the kernel. [Edit on GitHub]

MATAGA_NISHIMOTO_CEXP: real = -9.90000000E+001 

Usage: MATAGA_NISHIMOTO_CEXP cexp

Mentions: ⭐Optical Spectroscopy

Exponent used in Mataga-Nishimoto formula for Coulomb (alpha). Default value is method dependent! [Edit on GitHub]

MATAGA_NISHIMOTO_XEXP: real = -9.90000000E+001 

Usage: MATAGA_NISHIMOTO_XEXP xexp

Mentions: ⭐Optical Spectroscopy

Exponent used in Mataga-Nishimoto formula for Exchange (beta). Default value is method dependent! [Edit on GitHub]