semi_empirical_utils Module Reference

Working with the semi empirical parameter types. More...

Functions/Subroutines
subroutine, public	se_cutoff_compatible (se_control, se_section, cell, output_unit)
	Reset cutoffs trying to be somehow a bit smarter.
subroutine, public	initialize_se_taper (se_taper, coulomb, exchange, lr_corr)
	Initializes the semi-empirical taper for a chunk calculation.
subroutine, public	finalize_se_taper (se_taper)
	Finalizes the semi-empirical taper for a chunk calculation.
subroutine, public	init_se_param (sep, orb_basis_set, ngauss)
	Initialize semi_empirical type.
subroutine, public	se_param_set_default (sep, z, method)
	Initialize parameter for a semi_empirival type.
integer function, public	get_se_type (se_method)
	Gives back the unique semi_empirical METHOD type.

Detailed Description

Working with the semi empirical parameter types.

Author

JGH (14.08.2004)

Function/Subroutine Documentation

se_cutoff_compatible()

subroutine, public semi_empirical_utils::se_cutoff_compatible	(	type(semi_empirical_control_type), pointer	se_control,
		type(section_vals_type), pointer	se_section,
		type(cell_type), pointer	cell,
		integer, intent(in)	output_unit
	)

Reset cutoffs trying to be somehow a bit smarter.

Parameters

se_control	...
se_section	...
cell	...
output_unit	...

Author

Teodoro Laino [tlaino] - 03.2009

Definition at line 55 of file semi_empirical_utils.F.

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initialize_se_taper()

subroutine, public semi_empirical_utils::initialize_se_taper	(	type(se_taper_type), pointer	se_taper,
		logical, intent(in), optional	coulomb,
		logical, intent(in), optional	exchange,
		logical, intent(in), optional	lr_corr
	)

Initializes the semi-empirical taper for a chunk calculation.

Parameters

se_taper	...
coulomb	...
exchange	...
lr_corr	...

Author

Teodoro Laino [tlaino] - 03.2009

Definition at line 162 of file semi_empirical_utils.F.

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finalize_se_taper()

subroutine, public semi_empirical_utils::finalize_se_taper

(

type(se_taper_type), pointer

se_taper

)

Finalizes the semi-empirical taper for a chunk calculation.

Parameters

se_taper

...

Author

Teodoro Laino [tlaino] - 03.2009

Definition at line 198 of file semi_empirical_utils.F.

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init_se_param()

subroutine, public semi_empirical_utils::init_se_param	(	type(semi_empirical_type), pointer	sep,
		type(gto_basis_set_type), pointer	orb_basis_set,
		integer, intent(in)	ngauss
	)

Initialize semi_empirical type.

Parameters

sep	...
orb_basis_set	...
ngauss	...

Definition at line 214 of file semi_empirical_utils.F.

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se_param_set_default()

subroutine, public semi_empirical_utils::se_param_set_default	(	type(semi_empirical_type), pointer	sep,
		integer, intent(in)	z,
		integer, intent(in)	method
	)

Initialize parameter for a semi_empirival type.

Parameters

sep	...
z	...
method	...

Definition at line 270 of file semi_empirical_utils.F.

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get_se_type()

integer function, public semi_empirical_utils::get_se_type

(

integer, intent(in)

se_method

)

Gives back the unique semi_empirical METHOD type.

Parameters

se_method

...

Returns

...

Definition at line 335 of file semi_empirical_utils.F.

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