qs_dispersion_utils Module Reference

Set disperson types for DFT calculations. More...

Functions/Subroutines
subroutine, public	qs_dispersion_env_set (dispersion_env, xc_section)
	...
subroutine, public	qs_write_dispersion (qs_env, dispersion_env, ounit)
	...
integer function, public	cellhash (cell, ncell)
	...

Detailed Description

Set disperson types for DFT calculations.

Author

JGH (04.2014)

Function/Subroutine Documentation

qs_dispersion_env_set()

subroutine, public qs_dispersion_utils::qs_dispersion_env_set	(	type(qs_dispersion_type), pointer	dispersion_env,
		type(section_vals_type), pointer	xc_section
	)

...

Parameters

dispersion_env	...
xc_section	...

Definition at line 55 of file qs_dispersion_utils.F.

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qs_write_dispersion()

subroutine, public qs_dispersion_utils::qs_write_dispersion	(	type(qs_environment_type), pointer	qs_env,
		type(qs_dispersion_type), pointer	dispersion_env,
		integer, intent(in), optional	ounit
	)

...

Parameters

qs_env	...
dispersion_env	...
ounit	...

Definition at line 234 of file qs_dispersion_utils.F.

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cellhash()

integer function, public qs_dispersion_utils::cellhash	(	integer, dimension(3), intent(in)	cell,
		integer, dimension(3), intent(in)	ncell
	)

...

Parameters

cell	...
ncell	...

Returns

...

Definition at line 1197 of file qs_dispersion_utils.F.

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