EXCITED_STATES

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

Keywords

SECTION_PARAMETERS

Type: logical
Default: F
Lone keyword: T
Usage: &EXCITED_STATES T

Description: Controls the activation of the excited states

DEBUG_FORCES

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

Description: Activate printing of intermediate forces in excited state force calculations.

DIFF_ORDER

Type: integer
Default: 6
Usage: DIFF_ORDER 4

Description: Order of finite differentiation formula used for functional derivatives.

EPS_DELTA_RHO

Type: real
Default: 1.00000000E-003
Usage: EPS_DELTA_RHO 1.E-02

Description: Step size for finite difference calculation of functional derivatives.

OVERLAP_DELTAT

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

Description: Keyword for the computation of the overlap matrix between two consecutive time steps.

STATE

Type: integer
Default: 1
Usage: STATE 2

Description: Excited state to be used in calculation. Negative values indicate state following.

XC_KERNEL_METHOD

Type: enum
Default: BEST_AVAILABLE
Usage: XC_KERNEL_METHOD (BEST_AVAILABLE|ANALYTIC|NUMERIC)

Description: Method to evaluate XC Kernel contributions to forces

Valid values: