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]

Keyword descriptions

DISPLACEMENT_FIELD

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

Description: Use the displacement field formulation.

References: Stengel2009

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D_FILTER

Type: real[3]
Default: 1.00000000E+000 1.00000000E+000 1.00000000E+000
Usage: D_FILTER 1.0 0.0 0.0

Description: Filter for displacement field (x,y,z-direction)

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END_FRAME

Type: integer
Default: -1
Usage: END_FRAME -1

Description: 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

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INTENSITIES_FILE_NAME

Type: string
Usage: INTENSITIES_FILE_NAME filename

Description: File containting a list of intensities, one per line, 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.

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INTENSITY

Type: real
Default: 0.00000000E+000
Usage: INTENSITY 0.001

Description: Intensity of the electric field in a.u, not allowed together with INTENSITY_LIST

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INTENSITY_LIST

Type: real[ ]
Default: 0.00000000E+000
Usage: INTENSITY_LIST {real} {real} .. {real}

Description: 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.

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POLARISATION

Type: real[3]
Default: 0.00000000E+000 0.00000000E+000 1.00000000E+000
Usage: POLARISATION 0.0 0.0 1.0

Description: Polarisation vector of electric field

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START_FRAME

Type: integer
Default: 0
Usage: START_FRAME 0

Description: First frame the field is applied. (0: first frame) Attention: ignored for eeq

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