negf_atom_map Module Reference

Map atoms between various force environments. More...

Data Types
type	negf_atom_map_type
	Structure that maps the given atom in the sourse FORCE_EVAL section with another atom from the target FORCE_EVAL section. More...

Functions/Subroutines
subroutine, public	negf_map_atomic_indices (atom_map, atom_list, subsys_device, subsys_contact, eps_geometry)
	Map atoms in the cell 'subsys_device' listed in 'atom_list' with the corresponding atoms in the cell 'subsys_contact'.

Detailed Description

Map atoms between various force environments.

Author

Sergey Chulkov

Function/Subroutine Documentation

negf_map_atomic_indices()

subroutine, public negf_atom_map::negf_map_atomic_indices	(	type(negf_atom_map_type), dimension(:), intent(out)	atom_map,
		integer, dimension(:), intent(in)	atom_list,
		type(qs_subsys_type), pointer	subsys_device,
		type(qs_subsys_type), pointer	subsys_contact,
		real(kind=dp), intent(in)	eps_geometry
	)

Map atoms in the cell 'subsys_device' listed in 'atom_list' with the corresponding atoms in the cell 'subsys_contact'.

Parameters

atom_map	list of atoms in the cell 'subsys_contact' (initialised on exit)
atom_list	atomic indices of selected atoms in the cell 'subsys_device'
subsys_device	QuickStep subsystem of the device force environment
subsys_contact	QuickStep subsystem of the contact force environment
eps_geometry	accuracy in mapping atoms based on their Cartesian coordinates

History

• 08.2017 created [Sergey Chulkov]

Definition at line 75 of file negf_atom_map.F.

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