Contents of TAPE41

Section names are printed leftmost on the page, variable names are printed with an indent. Italic text is comment. In case of array variables the number of elements is given between parentheses to the right side of the page. String lengths are indicated as (*length), an array of such strings as (n*length). Variables of type logical are marked by an uppercase L at the right side of the page.

Note that the name of a section of variable may consist of more than one word and that blanks in such names are significant. Furthermore, they are case-sensitive. Each line below contains the name of only one section or variable.

Grid
   Start-point         (3)
   nr of points x
   nr of points y
   nr of points z
   total nr of points
   x-vector
   y-vector
   z-vector
   nr of symmetries
   labels              (nr of symmetries*80)
   unrestricted        (L)
SumFrag
   CoulPot             (total nr of points)
   XCPot_A             (idem)
   XCPOt_B             (idem)
   (in a spin-restricted calculation: XCPot rather than XCPot_A, _B)
   Density_A           (idem)
   Density_B           (idem)
   (in a spin-restricted calculation: Density)
   Kinetic Energy Density_A (idem)
   Kinetic Energy Density_B (idem)
   (in a spin-restricted calculation: Kinetic Energy Density)
   ELF_A               (idem)
   ELF_B               (idem)
   (in a spin-restricted calculation: ELF)
Ortho
   same variables as in SumFrag
SCF
   Same variables as in SumFrag and Ortho
SCF_label_A            label is a symmetry subspecies. Spin-restricted: SCF_label
   nr of orbitals
   Occupations         (nr of orbitals)
   Eigenvalues         (nr of orbitals)
   1
   2
   3
   (as many as there are Molecular Orbitals in that symmetry representation for the indicated spin)
SCF_label_B            (if unrestricted)
   same variablee as in SCF_label_A
LocOrb_A    if unrestricted, otherwise LocOrb
   nr of orbitals
   1
   2
   (etc)
Geometry
   nnuc                (nr of nuclei, omitting dummy atoms used in the calculation)
   xyznuc              (nnuc times 3)
                       the atoms are not in the same order as in the adf input file.
                       Rather they are grouped by atomtype.
   qtch                nuclear charges (nnuc)
x values
        x values       (total nr. of points)
y values
        y values       (total nr. of points)
z values
        z values       (total nr. of points)