Documentation for module negf_atom_map

Map atoms between various force environments.

source: negf_atom_map.F
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public Types:

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.

public Subroutines/Functions:

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

public 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.


INTEGER
:: iatom ...
INTEGER,
DIMENSION(3) :: cell ...

SUBROUTINEnegf_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'.

Arguments:
INTENT(out)
:: atom_map(:) list of atoms in the cell 'subsys_contact' (initialised on exit)
INTEGER,
INTENT(in)
:: atom_list(:) atomic indices of selected atoms in the cell 'subsys_device'
POINTER
:: subsys_device QuickStep subsystem of the device force environment
POINTER
:: subsys_contact QuickStep subsystem of the contact force environment
REAL(dp),
INTENT(in)
:: eps_geometry accuracy in mapping atoms based on their Cartesian coordinates