orbitals_to_cube.f90 File Reference

Functions/Subroutines
program	orbitals_to_cube
	Write orbitals to Gaussian CUBE files.

Function/Subroutine Documentation

orbitals_to_cube()

program orbitals_to_cube

Write orbitals to Gaussian CUBE files.

The program reads the input namelist &cube from the standard input. A typical one can look like this:

!>  &cube
!>
!>    filename = 'dyson_orbitals.ukrmolp',  ! or 'moints'
!>
!>    orbitals = 1,10,                      ! range of orbitals (default: 1,1)
!>    a = 15,                               ! inner region radius (default: 0)
!>
!>    nx = 201,  xmin = -10,  dx = 0.1,     ! x grid (default: 201, -10, 0.1)
!>    ny = 201,  ymin = -10,  dy = 0.1,     ! y grid (default: 201, -10, 0.1)
!>    nz = 201,  zmin = -10,  dz = 0.1,     ! z grid (default: 201, -10, 0.1)
!>
!>    verbosity = 2,                        ! verbosity level (default: 0)
!>
!>  /
!> 

The entry "filename" is a path to a GBTOlib data file containing an orbital basis, produced, e.g., by scatci_integrals (molecular orbitals) or cdenprop (Dyson orbitals). The entry "orbitals" gives a range of orbitals to convert. These indices are global, that is, they refer to orbitals in the concatenated array from all irreducible representations. The evaluated orbitals will be written to files "orb_X.cube", where "X" is the orbital index. The remaining parameters define the Cartesian grid to use for the CUBE files.

When evaluating an orbital on grid, GBTOlib first evaluates all atomic orbitals on that grid (unless already done on the same grid). This is a lot of data. To avoid excessive memory consumption, the evaluation is performed in cycles and only subsets of the whole product grids are processed at one time.

The molecular orbital expansion coefficients stored in the files are always given in terms of the Gaussians normalized to the inner region. However, Gaussian orbitals stored in the files are stored in their original form. That requires normalizing them prior to evaluation. For that, specification of the inner region radius is necessary. If this renormalization is not needed (e.g. when there are no long-range Gaussians leaking out of the inner region), the radius can be omitted.

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