EXCITED_STATES

Sets the various options for Excited State Potential Energy Calculations [Edit on GitHub]

Keywords

• SECTION_PARAMETERS

• DEBUG_FORCES

• DIFF_ORDER

• EPS_DELTA_RHO

• OVERLAP_DELTAT

• STATE

• XC_KERNEL_METHOD

Keyword descriptions

SECTION_PARAMETERS: logical = F

Lone keyword: T

Usage: &EXCITED_STATES T

Controls the activation of the excited states [Edit on GitHub]

DEBUG_FORCES: logical = F

Lone keyword: T

Usage: DEBUG_FORCES T

Activate printing of intermediate forces in excited state force calculations. [Edit on GitHub]

DIFF_ORDER: integer = 6

Usage: DIFF_ORDER 4

Order of finite differentiation formula used for functional derivatives. [Edit on GitHub]

EPS_DELTA_RHO: real = 1.00000000E-003

Usage: EPS_DELTA_RHO 1.E-02

Step size for finite difference calculation of functional derivatives. [Edit on GitHub]

OVERLAP_DELTAT: logical = F

Lone keyword: T

Usage: OVERLAP_DELTAT

Keyword for the computation of the overlap matrix between two consecutive time steps. [Edit on GitHub]

STATE: integer = 1

Usage: STATE 2

Excited state to be used in calculation. Negative values indicate state following. [Edit on GitHub]

XC_KERNEL_METHOD: enum = BEST_AVAILABLE

Usage: XC_KERNEL_METHOD (BEST_AVAILABLE|ANALYTIC|NUMERIC)

Valid values:

• BEST_AVAILABLE

• ANALYTIC

• NUMERIC

Method to evaluate XC Kernel contributions to forces [Edit on GitHub]