qs_interactions Module Reference

Calculate the interaction radii for the operator matrix calculation. More...

Functions/Subroutines
subroutine, public	init_interaction_radii (qs_control, qs_kind_set)
	Initialize all the atomic kind radii for a given threshold value.
subroutine, public	init_interaction_radii_orb_basis (orb_basis_set, eps_pgf_orb, eps_pgf_short)
	...
subroutine, public	init_se_nlradius (se_control, atomic_kind_set, qs_kind_set, subsys_section)
	...
subroutine, public	write_core_charge_radii (atomic_kind_set, qs_kind_set, subsys_section)
	Write the radii of the core charge distributions to the output unit.
subroutine, public	write_pgf_orb_radii (basis, atomic_kind_set, qs_kind_set, subsys_section)
	Write the orbital basis function radii to the output unit.
subroutine, public	write_ppl_radii (atomic_kind_set, qs_kind_set, subsys_section)
	Write the radii of the exponential functions of the Goedecker pseudopotential (GTH, local part) to the logical unit number "output_unit".
subroutine, public	write_ppnl_radii (atomic_kind_set, qs_kind_set, subsys_section)
	Write the radii of the projector functions of the Goedecker pseudopotential (GTH, non-local part) to the logical unit number "output_unit".
subroutine, public	write_paw_radii (atomic_kind_set, qs_kind_set, subsys_section)
	Write the radii of the one center projector.

Detailed Description

Calculate the interaction radii for the operator matrix calculation.

History

Joost VandeVondele : added exp_radius_very_extended 24.09.2002 overloaded init_interaction_radii for KG use (gt) 27.02.2004 integrated KG into QS version of init_interaction_radii (jgh) 07.03.2006 new routine to extend kind interaction radius for semi-empiric (jgh)

Author

MK (12.07.2000)

Function/Subroutine Documentation

init_interaction_radii()

subroutine, public qs_interactions::init_interaction_radii	(	type(qs_control_type), intent(in)	qs_control,
		type(qs_kind_type), dimension(:), pointer	qs_kind_set
	)

Initialize all the atomic kind radii for a given threshold value.

Parameters

qs_control	...
qs_kind_set	...

Date

24.09.2002

Author

GT

Version

1.0

Definition at line 74 of file qs_interactions.F.

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init_interaction_radii_orb_basis()

subroutine, public qs_interactions::init_interaction_radii_orb_basis	(	type(gto_basis_set_type), pointer	orb_basis_set,
		real(kind=dp), intent(in)	eps_pgf_orb,
		real(kind=dp), intent(in), optional	eps_pgf_short
	)

...

Parameters

orb_basis_set	...
eps_pgf_orb	...
eps_pgf_short	...

Definition at line 425 of file qs_interactions.F.

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init_se_nlradius()

subroutine, public qs_interactions::init_se_nlradius	(	type(semi_empirical_control_type), pointer	se_control,
		type(atomic_kind_type), dimension(:), pointer	atomic_kind_set,
		type(qs_kind_type), dimension(:), pointer	qs_kind_set,
		type(section_vals_type), pointer	subsys_section
	)

...

Parameters

se_control	...
atomic_kind_set	...
qs_kind_set	...
subsys_section	...

Definition at line 498 of file qs_interactions.F.

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write_core_charge_radii()

subroutine, public qs_interactions::write_core_charge_radii	(	type(atomic_kind_type), dimension(:), pointer	atomic_kind_set,
		type(qs_kind_type), dimension(:), pointer	qs_kind_set,
		type(section_vals_type), pointer	subsys_section
	)

Write the radii of the core charge distributions to the output unit.

Parameters

atomic_kind_set	...
qs_kind_set	...
subsys_section	...

Date

15.09.2000

Author

MK

Version

1.0

Definition at line 602 of file qs_interactions.F.

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write_pgf_orb_radii()

subroutine, public qs_interactions::write_pgf_orb_radii	(	character(len=*)	basis,
		type(atomic_kind_type), dimension(:), pointer	atomic_kind_set,
		type(qs_kind_type), dimension(:), pointer	qs_kind_set,
		type(section_vals_type), pointer	subsys_section
	)

Write the orbital basis function radii to the output unit.

Parameters

basis	...
atomic_kind_set	...
qs_kind_set	...
subsys_section	...

Date

05.06.2000

Author

MK

Version

1.0

Definition at line 657 of file qs_interactions.F.

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write_ppl_radii()

subroutine, public qs_interactions::write_ppl_radii	(	type(atomic_kind_type), dimension(:), pointer	atomic_kind_set,
		type(qs_kind_type), dimension(:), pointer	qs_kind_set,
		type(section_vals_type), pointer	subsys_section
	)

Write the radii of the exponential functions of the Goedecker pseudopotential (GTH, local part) to the logical unit number "output_unit".

Parameters

atomic_kind_set	...
qs_kind_set	...
subsys_section	...

Date

06.10.2000

Author

MK

Version

1.0

Definition at line 847 of file qs_interactions.F.

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write_ppnl_radii()

subroutine, public qs_interactions::write_ppnl_radii	(	type(atomic_kind_type), dimension(:), pointer	atomic_kind_set,
		type(qs_kind_type), dimension(:), pointer	qs_kind_set,
		type(section_vals_type), pointer	subsys_section
	)

Write the radii of the projector functions of the Goedecker pseudopotential (GTH, non-local part) to the logical unit number "output_unit".

Parameters

atomic_kind_set	...
qs_kind_set	...
subsys_section	...

Date

06.10.2000

Author

MK

Version

1.0

Definition at line 896 of file qs_interactions.F.

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write_paw_radii()

subroutine, public qs_interactions::write_paw_radii	(	type(atomic_kind_type), dimension(:), pointer	atomic_kind_set,
		type(qs_kind_type), dimension(:), pointer	qs_kind_set,
		type(section_vals_type), pointer	subsys_section
	)

Write the radii of the one center projector.

Parameters

atomic_kind_set	...
qs_kind_set	...
subsys_section	...

Version

1.0

Definition at line 941 of file qs_interactions.F.

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