qs_dftb_types Module Reference

Definition of the DFTB parameter types. More...

Data Types
type	qs_dftb_atom_type
type	qs_dftb_pairpot_type

Functions/Subroutines
subroutine, public	qs_dftb_pairpot_init (pairpot)
	...
subroutine, public	qs_dftb_pairpot_create (pairpot, ngrd, llm, spdim)
	...
subroutine, public	qs_dftb_pairpot_release (pairpot)
	...

Detailed Description

Definition of the DFTB parameter types.

Author

JGH (24.02.2007)

Function/Subroutine Documentation

qs_dftb_pairpot_init()

subroutine, public qs_dftb_types::qs_dftb_pairpot_init

(

type(qs_dftb_pairpot_type), dimension(:, :), pointer

pairpot

)

...

Parameters

pairpot

...

Definition at line 82 of file qs_dftb_types.F.

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qs_dftb_pairpot_create()

subroutine, public qs_dftb_types::qs_dftb_pairpot_create	(	type(qs_dftb_pairpot_type)	pairpot,
		integer, intent(in)	ngrd,
		integer, intent(in)	llm,
		integer, intent(in)	spdim
	)

...

Parameters

pairpot	...
ngrd	...
llm	...
spdim	...

Definition at line 106 of file qs_dftb_types.F.

qs_dftb_pairpot_release()

subroutine, public qs_dftb_types::qs_dftb_pairpot_release

(

type(qs_dftb_pairpot_type), dimension(:, :), pointer

pairpot

)

...

Parameters

pairpot

...

Definition at line 130 of file qs_dftb_types.F.

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