ModelMB

Name DensitytoCalc
Section States::ModelMB
Type block

Choice of which particle density (event. matrices) will be calculated and output, in the modelmb particles scheme.

%DensitytoCalc
   "proton" | 1 | 10
   "electron" | 2 | 15
%

would ask octopus to calculate the density matrix corresponding to the 1st particle (whose coordinates correspond to dimensions 1 to ndim_modelmb), which is an proton, then that corresponding to the 2nd particle (electron with dimensions ndim_modelmb+1 to 2*ndim_modelmb), printing 10 natural orbitals for the first and 15 for the second.

%DensitytoCalc
   "proton" | 1 | -1
   "electron" | 2 | -1
%

would ask octopus to print out just the densities for particles 1 and 2 without any density matrix output.

Name DescribeParticlesModelmb
Section States::ModelMB
Type block

Characterization of different modelmb particles in space%dim dimensional space.

%DescribeParticlesModelmb
   "proton" | 1 | 1800. | 1. | fermion
   "proton" | 1 | 1800. | 1. | fermion
   "electron" | 2 | 1. | 1. | fermion
%

would tell Octopus that there are presently 3 particles, called proton, proton, and electron, with types 1, 1, and 2, and corresponding masses and charges. All particles should be fermions, and this can be later enforced on the spatial part of the wavefunctions. The label and charge are presently only for informational purposes and are not checked or used in Octopus. The interaction has to take the actual charge into account.

Options:

• fermion:
  Particle is a fermion.
  
• boson:
  Particle is a boson.
  
• anyon:
  Particle is neither fermion nor boson.
  

Name NDimModelmb
Section States::ModelMB
Type integer
Default 1

Number of dimensions for modelmb space. Full Ndim = NDimModelmb*NParticleModelmb

Name NParticleModelmb
Section States::ModelMB
Type integer
Default 0

Number of particles in modelmb space. Full Ndim = NDimModelmb*NParticleModelmb

Name NTypeParticleModelmb
Section States::ModelMB
Type integer
Default 1

Number of different types of particles in modelmb space.