PERIODIC_EFIELD

Section can be repeated.

References: Souza2002, Umari2002

parameters for finite periodic electric field computed using the Berry phase approach. IMPORTANT: Can only be used in combination with OT. Can not be used in combination with RTP or EMD, e.g. RESTART_RTP has to be .FALSE. when restarting the job. [Edit on GitHub]

Keywords

• DISPLACEMENT_FIELD

• D_FILTER

• END_FRAME

• INTENSITY

• INTENSITY_LIST

• POLARISATION

• START_FRAME

Keyword descriptions

DISPLACEMENT_FIELD: logical = F

Lone keyword: T

Usage: DISPLACEMENT_FIELD T

References: Stengel2009

Use the displacement field formulation. [Edit on GitHub]

D_FILTER: real[3] = 1.00000000E+000 1.00000000E+000 1.00000000E+000

Usage: D_FILTER 1.0 0.0 0.0

Filter for displacement field (x,y,z-direction) [Edit on GitHub]

END_FRAME: integer = -1

Usage: END_FRAME -1

Last frame the field is applied. If an end frame is specified, the number of active frames must be a multiple of the number of the given intensity values. (-1: no end) Attention: ignored for eeq [Edit on GitHub]

INTENSITY: real = 0.00000000E+000

Usage: INTENSITY 0.001

Intensity of the electric field in a.u, not allowed together with INTENSITY_LIST [Edit on GitHub]

INTENSITY_LIST: real[ ] = 0.00000000E+000

Usage: INTENSITY_LIST {real} {real} .. {real}

Intensities of the electric field in a.u. They are applied sequentially, one per frame. If the number of frames exceeds the number of values, the list is cyclically repeated. Attention: not implemented for eeq. [Edit on GitHub]

POLARISATION: real[3] = 0.00000000E+000 0.00000000E+000 1.00000000E+000

Usage: POLARISATION 0.0 0.0 1.0

Polarisation vector of electric field [Edit on GitHub]

START_FRAME: integer = 0

Usage: START_FRAME 0

First frame the field is applied. (0: first frame) Attention: ignored for eeq [Edit on GitHub]