/*! \page One_particle_densityDoc one-particle density Keyword: DENSITY \section description Description Collects the one-particle density \f$ \rho(r)=\int dr_2...dr_N \Psi^2(r,r_2,...,r_N) \f$ and stores it in the Gaussian cube file format readable by VMD or other quantum chemistry visualization software. \section options Options \subsection optopt Optional
Option | Type | Default | Description |
OUTPUTFILE | String | runid.cube | Choose the file name of the cube file. If one the UP/DOWN options below are chosen, then this will default to runid.up.cube or runid.down.cube, as appropriate. |
MIN | Section | special | See MAX |
MAX | Section | special | If MIN and/or MAX is not given, and the system has open boundary conditions(that is, is a molecule), they will be set to include all atoms. If the system has periodic boundary conditions, then they will be set to the smallest orthorhombic cell that includes the PBC cell. |
RESOLUTION | Float | .1 | Specifies the resolution of the density accumulation in bohrs. Larger resolutions will save on memory and the surfaces will look smoother, although the smooth_cube utility will also improve the appearance of isosurfaces. |
UP | Flag | off | Plot only the spin up electrons |
DOWN | Flag | off | Plot only the spin down electrons |