oct-local_multipoles

Name LDBaderThreshold
Section Utilities::oct-local_multipoles
Type float
Default 0.01

This variable sets the threshold for the basins calculations. Recommended values: 0.01 -> intramolecular volumes; 0.2 -> intermolecular volumes.

Name LDEnd
Section Utilities::oct-local_multipoles
Type integer
Default 0

The last number of the filename or folder.

Name LDFilename
Section Utilities::oct-local_multipoles
Type string
Default ‘density’

Input filename. The original filename for the density which is going to be fragmented into domains.

Name LDFolder
Section Utilities::oct-local_multipoles
Type string

The folder name where the density used as input file is.

Name LDIonicDipole
Section Utilities::oct-local_multipoles
Type logical
Default yes

Describes if the ionic dipole has to be take into account when computing the multipoles.

Name LDIterateFolder
Section Utilities::oct-local_multipoles
Type logical
Default false

This variable decides if a folder is going to be iterated.

Name LDMultipoleLmax
Section Utilities::oct-local_multipoles
Type integer
Default 1

Maximum electric multipole of the density output to the file local.multipoles/<>domain%<>.multipoles during a time-dependent simulation. Must be non-negative.

Name LDOutput
Section Utilities::oct-local_multipoles
Type flag
Default multipoles

Defines what should be output during the local domains simulation. Many of the options can increase the computational cost of the simulation, so only use the ones that you need. In most cases the default value is enough, as it is adapted to the details.

Options:

• multipoles:
  Outputs the (electric) multipole moments of the density to the file ld.general/multipoles. This is required to, e.g., calculate optical absorption spectra of finite systems. The maximum value of $l$ can be set with the variable LDMultipoleLmax.
  
• density:
  If set, octopus outputs the densities corresponding to the local domains to the folder ld.general/densities. The output format is set by the LDOutputFormat input variable.
  
• local_v:
  If set, octopus outputs the different components of the potential to the folder ld.general/potential. The output format is set by the LDOutputFormat input variable.
  
• energy:
  If set, octopus outputs the different components of the energy of the local domains to the folder ld.general/energy.
  

Name LDOutputFormat
Section Utilities::oct-local_multipoles
Type flag
Default none

Describes the format of the output files (see LDOutput). It can take the same values as OutputFormat flag.

Name LDOverWrite
Section Utilities::oct-local_multipoles
Type logical
Default true

Controls whether to over-write existing files.

Name LDRadiiFile
Section Utilities::oct-local_multipoles
Type string
Default ‘default’

Full path for the radii file. If set, def_rsize will be reset to the new values. This file should have the same format as share/PP/default.

Name LDRestart
Section Utilities::oct-local_multipoles
Type logical
Default false

Restart information will be read from LDRestartFolder.

Name LDRestartFolder
Section Utilities::oct-local_multipoles
Type string
Default “ld.general”

The folder name where the density used as input file is.

Name LDStart
Section Utilities::oct-local_multipoles
Type integer
Default 0

The starting number of the filename or folder.

Name LDStep
Section Utilities::oct-local_multipoles
Type integer
Default 1

The padding between the filenames or folder.

Name LDUpdate
Section Utilities::oct-local_multipoles
Type logical
Default false

Controls if the calculation of the local domains is desired at each iteration.

Name LDUseAtomicRadii
Section Utilities::oct-local_multipoles
Type logical
Default false

If set, atomic radii will be used to assign lone pairs to ion.

Name LocalDomains
Section Utilities::oct-local_multipoles
Type block

The LocalDomains are by definition part of the global grid. The domains are defined by selecting a type shape. The domain box will be constructed using the given parameters. A local domain could be construct by addition of several box centered on the ions. The grid points inside this box will belong to the local domain.

The format of this block is the following:
‘Label’ | Shape | %< | Shape dependencies >%
The first field is the label of the domain. Label = string with the name of the new local domain. The second is the shape type of the box used to define the domain. Shape = SPHERE, CYLINDER, PARALLELEPIPED, MINIMUM, BADER. Some types may need some parameters given in the remaining fields of the row. (the valid options are detailed below).

%LocalDomains
case (SPHERE): | rsize | %
case (CYLINDER): | rsize | xsize | %
case (PARALLELEPIPED): | % | %
case (MINIMUM): | rsize | ‘center_list’
case (BADER): | ‘center_list’
%
rsize: Radius in input length units
xsize: the length of the cylinder in the x-direction
origin coordinates: in input length units separated by |, where the box is centered.
lsize: half of the length of the parallelepiped in each direction.
center_list: string containing the list of atoms in xyz file for each domain in the form "2,16-23"