input_cp2k_opt Module Reference

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

Functions/Subroutines
subroutine, public	create_optimize_lri_basis_section (section)
	input section for optimization of the auxililary basis for LRIGPW
subroutine, public	create_optimize_embed (section)
	Input for DFT embedding.
subroutine, public	create_optimize_dmfet (section)
	Input for density matrix functional embedding, DMFET.

Detailed Description

function that build the dft section of the input

History

10.2005 moved out of input_cp2k [fawzi]

Author

fawzi

Function/Subroutine Documentation

create_optimize_lri_basis_section()

subroutine, public input_cp2k_opt::create_optimize_lri_basis_section

(

type(section_type), pointer

section

)

input section for optimization of the auxililary basis for LRIGPW

Parameters

section

the section to create

Author

Dorothea Golze [05.2014]

Definition at line 54 of file input_cp2k_opt.F.

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create_optimize_embed()

subroutine, public input_cp2k_opt::create_optimize_embed

(

type(section_type), pointer

section

)

Input for DFT embedding.

Parameters

section

...

Author

Vladimir Rybkin [08.2017]

Definition at line 134 of file input_cp2k_opt.F.

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create_optimize_dmfet()

subroutine, public input_cp2k_opt::create_optimize_dmfet

(

type(section_type), pointer

section

)

Input for density matrix functional embedding, DMFET.

Parameters

section

...

Author

Vladimir Rybkin [08.2018]

Definition at line 317 of file input_cp2k_opt.F.

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