input_cp2k_dft Module Reference

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

Functions/Subroutines
subroutine, public	create_dft_section (section)
	creates the dft section More...
subroutine, public	create_qs_section (section)
	creates the input section for the qs part More...
subroutine, public	create_ddapc_restraint_section (section, section_name)
	... More...
subroutine, public	create_scf_section (section)
	creates the structure of the section with the DFT SCF parameters More...
subroutine, public	create_bsse_section (section)
	Create the BSSE section for counterpoise correction. More...
subroutine, public	create_lrigpw_section (section)
	input section for optional parameters for LRIGPW LRI: local resolution of identity More...
subroutine, public	create_mgrid_section (section, create_subsections)
	creates the multigrid More...
subroutine, public	create_interp_section (section)
	creates the interpolation section More...

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_dft_section()

subroutine, public input_cp2k_dft::create_dft_section

(

type(section_type), pointer

section

)

creates the dft section

Parameters

section

the section to be created

Author

fawzi

Definition at line 186 of file input_cp2k_dft.F.

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create_qs_section()

subroutine, public input_cp2k_dft::create_qs_section

(

type(section_type), pointer

section

)

creates the input section for the qs part

Parameters

section

the section to create

Author

teo

Definition at line 3018 of file input_cp2k_dft.F.

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create_ddapc_restraint_section()

subroutine, public input_cp2k_dft::create_ddapc_restraint_section	(	type(section_type), pointer	section,
		character(len=*), intent(in)	section_name
	)

...

Parameters

section	...
section_name	...

Definition at line 4157 of file input_cp2k_dft.F.

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create_scf_section()

subroutine, public input_cp2k_dft::create_scf_section

(

type(section_type), pointer

section

)

creates the structure of the section with the DFT SCF parameters

Parameters

section

will contain the SCF section

Author

fawzi

Definition at line 5028 of file input_cp2k_dft.F.

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create_bsse_section()

subroutine, public input_cp2k_dft::create_bsse_section

(

type(section_type), pointer

section

)

Create the BSSE section for counterpoise correction.

Parameters

section

the section to create

Author

teo

Definition at line 5587 of file input_cp2k_dft.F.

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create_lrigpw_section()

subroutine, public input_cp2k_dft::create_lrigpw_section

(

type(section_type), pointer

section

)

input section for optional parameters for LRIGPW LRI: local resolution of identity

Parameters

section

the section to create

Author

Dorothea Golze [02.2015]

Definition at line 5789 of file input_cp2k_dft.F.

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create_mgrid_section()

subroutine, public input_cp2k_dft::create_mgrid_section	(	type(section_type), pointer	section,
		logical, intent(in)	create_subsections
	)

creates the multigrid

Parameters

section	input section to create
create_subsections	indicates whether or not subsections INTERPOLATOR and RS_GRID should be created

Author

fawzi

Definition at line 6459 of file input_cp2k_dft.F.

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create_interp_section()

subroutine, public input_cp2k_dft::create_interp_section

(

type(section_type), pointer

section

)

creates the interpolation section

Parameters

section

...

Author

tlaino

Definition at line 6569 of file input_cp2k_dft.F.

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