input_cp2k_xas Module Reference

function that build the XAS section of the input More...

Functions/Subroutines
subroutine, public	create_xas_section (section)
	makes the input section for core-level spectroscopy simulations
subroutine, public	create_xas_tdp_section (section)
	makes the input section for core-level spectroscopy simulations using linear response TDDFT

Detailed Description

function that build the XAS section of the input

History

10.2005 moved out of input_cp2k [fawzi] 07.2024 moved out of input_cp2k_dft [JGH]

Author

fawzi

Function/Subroutine Documentation

create_xas_section()

subroutine, public input_cp2k_xas::create_xas_section

(

type(section_type), pointer

section

)

makes the input section for core-level spectroscopy simulations

Parameters

section

...

History

03.2005 created [MI]

Definition at line 66 of file input_cp2k_xas.F.

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create_xas_tdp_section()

subroutine, public input_cp2k_xas::create_xas_tdp_section

(

type(section_type), pointer

section

)

makes the input section for core-level spectroscopy simulations using linear response TDDFT

Parameters

section

...

History

11.2017 created [AB]

Definition at line 372 of file input_cp2k_xas.F.

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