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]
• 10.2025 Centering of contact coordinates is added in the end. It is necessary to keep the right order of indices in the real space image matrices. It is made only here, because the mapping is based on the comparison of the coordinates. [Dmitry Ryndyk]

Note

Definition at line 79 of file negf_atom_map.F.

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