PADE

Defines the parameters for the Padé interpolation of the Fourier transforms used in the output of RTP. Only available with the GreenX library linked to CP2K. [Edit on GitHub]

Mentions: ⭐Real-Time Bethe-Salpeter Propagation

Keywords

• SECTION_PARAMETERS

• E_MAX

• E_MIN

• E_STEP

• FIT_E_MAX

• FIT_E_MIN

Keyword descriptions

SECTION_PARAMETERS

Type: logical
Default: F
Lone keyword: T

Description: Turns on the Padé interpolation [Edit on GitHub]

E_MAX

Type: real
Default: 2.72113839E+003 [eV]

Description: The maximum energy of the Padé interpolation output. [Edit on GitHub]

Mentions: ⭐Real-Time Bethe-Salpeter Propagation

E_MIN

Type: real
Default: 0.00000000E+000 [eV]

Description: The minimum energy of the Padé interpolation output. [Edit on GitHub]

Mentions: ⭐Real-Time Bethe-Salpeter Propagation

E_STEP

Type: real
Default: 2.00000000E-002 [eV]

Description: The energy resolution of the Padé interpolation output. [Edit on GitHub]

Mentions: ⭐Real-Time Bethe-Salpeter Propagation

FIT_E_MAX

Type: real
Default: -2.72113839E+001 [eV]

Description: The upper boundary in energy for the points used in the fitting of Padé parameters. If negative, uses the value of E_MAX (default). [Edit on GitHub]

Mentions: ⭐Real-Time Bethe-Salpeter Propagation

FIT_E_MIN

Type: real
Default: -2.72113839E+001 [eV]

Description: The lower boundary in energy for the points used in the fitting of Padé parameters. If negative, uses value of E_MIN (default). [Edit on GitHub]

Mentions: ⭐Real-Time Bethe-Salpeter Propagation