Sections on TAPE41

Grid

This is a general section. It contains the grid data and some more general info.

The grid characteristics are stored as:

• The 'origin' of the grid.
• The numbers of points in three independent directions.
• Three vectors, called 'x-vector', 'y-vector' and 'z-vector'.
  They are the steps in the three independent directions that define the grid.

If the save option was used in input (key grid) also all grid coordinates are stored: for each point three coordinates (xyz), also if only a 2-dimensional or 1-dimensional grid has been generated (a 2D grid does not necessarily lie in the xy-plane).

Note that the grid values are now stored in a simpler manner than in previous (prior to 2004) versions of densf, because the 'x values', 'y values', and 'z values' now each have their own, separate sections.

The remaining (general) data in this section comprises:

• The number of subspecies ('symmetries') for which data such as Molecular Orbitals may be present.
• The names of the subspecies.
• A logical with the name 'unrestricted', which flags whether the data pertain to an unrestricted calculation.
• The total number. of grid points.

SumFrag

Contains grid data of the Sum-of-fragments (charge density, coulomb potential, kinetic energy density, ELF, etc.).

Ortho

Contains similar data for the orthogonalized-fragments.

SCF

Contains the (spin) density, potential, etc. of the final (scf) solution.

Core

Contains grid data of the frozen core (charge density, gradients, Hessian).

TransDens_L1_L2

Contains grid data for electron transition densities. L1 is either SS or ST, and L2 is a symmetry label for all transitions in the section. Here SS and ST stand for Singlet-Singlet and Singlet-Triplet, respectively. Variables in each section are Fitdensity_N and Coulpot_N for the density and Coulomb potential for excitation N within this spin and symmetry.

SCF_label

'Label' is one of the symmetry subspecies.

Each such section contains the total number of orbitals in that subspecies (as used in the adf calculation), with their occupation numbers and energy eigenvalues.

In addition it contains the grid-values of the (user-specified subset of) MOs in that subspecies. The variable name corresponding to an orbital is simply its index in the energy-ordered list of all orbitals (in that subspecies): '1', '2', etc.

LocOrb

Values of the localized orbitals.

Geometry

Some general geometric information: the number of atoms (not counting any dummy atoms that may have been used in the adf calculation), their Cartesian coordinates (in bohr) and nuclear charges.

Note: the order of the atoms here is not necessarily identical to the input list of atoms: they are grouped by atom type.

Copyright Terms of UsePrivacy Policy