qs_dispersion_utils Module Reference

Set disperson types for DFT calculations. More...

Functions/Subroutines
subroutine, public	xc_functional_to_d_name (xc_functional_name, d_functional_name)
	...
subroutine, public	xc_functional_to_d4_name_int (xc_functional_id, xc_functional_name)
	...
subroutine, public	xc_functional_detect_expanded (xc_fun_section, xc_functional_name)
	...
subroutine, public	qs_dispersion_env_set (dispersion_env, xc_section)
	...
subroutine, public	qs_write_dispersion (qs_env, dispersion_env, ounit)
	...
subroutine, public	qs_scaling_dftd3 (s6, sr6, s8, ref_functional)
	...
subroutine, public	qs_scaling_dftd3bj (s6, a1, s8, a2, ref_functional)
	...
integer function, public	cellhash (cell, ncell)
	...

Detailed Description

Set disperson types for DFT calculations.

Author

JGH (04.2014)

Function/Subroutine Documentation

xc_functional_to_d_name()

subroutine, public qs_dispersion_utils::xc_functional_to_d_name	(	character(len=*), intent(in)	xc_functional_name,
		character(len=*), intent(out)	d_functional_name
	)

...

Parameters

xc_functional_name	...
d_functional_name	...

Definition at line 59 of file qs_dispersion_utils.F.

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xc_functional_to_d4_name_int()

subroutine, public qs_dispersion_utils::xc_functional_to_d4_name_int	(	integer, intent(in)	xc_functional_id,
		character(len=*), intent(out)	xc_functional_name
	)

...

Parameters

xc_functional_id	...
xc_functional_name	...

Definition at line 77 of file qs_dispersion_utils.F.

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xc_functional_detect_expanded()

subroutine, public qs_dispersion_utils::xc_functional_detect_expanded	(	type(section_vals_type), pointer	xc_fun_section,
		character(len=*), intent(out)	xc_functional_name
	)

...

Parameters

xc_fun_section	...
xc_functional_name	...

Definition at line 105 of file qs_dispersion_utils.F.

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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 174 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 404 of file qs_dispersion_utils.F.

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qs_scaling_dftd3()

subroutine, public qs_dispersion_utils::qs_scaling_dftd3	(	real(kind=dp), intent(inout)	s6,
		real(kind=dp), intent(inout)	sr6,
		real(kind=dp), intent(inout)	s8,
		character(len=default_string_length), intent(in)	ref_functional
	)

...

Parameters

s6	...
sr6	...
s8	...
ref_functional	...

Definition at line 582 of file qs_dispersion_utils.F.

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qs_scaling_dftd3bj()

subroutine, public qs_dispersion_utils::qs_scaling_dftd3bj	(	real(kind=dp), intent(inout)	s6,
		real(kind=dp), intent(inout)	a1,
		real(kind=dp), intent(inout)	s8,
		real(kind=dp), intent(inout)	a2,
		character(len=default_string_length), intent(in)	ref_functional
	)

...

Parameters

s6	...
a1	...
s8	...
a2	...
ref_functional	...

Definition at line 957 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 1409 of file qs_dispersion_utils.F.

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