SCM: Analysis Programs

Contents of TAPE41

The information is presented in three columns. In the left-most column, section and variable names are printed, variable names being indented. In the middle column, variable's type and size is given. If the type is omitted, double precision floating point is assumed. The right-most column contains comments, if any.

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.

      NAME                  length              Comment
Grid
   Start-point              (3)
   nr of points x           (one integer)
   nr of points y           (idem)
   nr of points z           (idem)
   total nr of points       (idem)
   x-vector                 (3)
   y-vector                 (3)
   z-vector                 (3)
   nr of symmetries         (one integer)
   labels                   (nr of symmetries*160 characters)
   unrestricted             (one logical)
SumFrag
   CoulPot                  (total nr of points)
   XCPot_A                  (idem)     in a spin-restricted calculation: XCPot
   XCPOt_B                  (idem)
   Density_A                (idem)     in a spin-restricted calculation: Density
   Density_B                (idem)
   Fitdensity_A             (idem)     in a spin-restricted calculation: Fitdensity
   Fitdensity_B             (idem)
   Kinetic Energy Density_A (idem)     in a spin-restricted calculation: Kinetic Energy Density
   Kinetic Energy Density_B (idem)
   ELF_A                    (idem)     in a spin-restricted calculation: ELF
   ELF_B                    (idem)
Ortho
   Same variables as in SumFrag
SCF
   Same variables as in SumFrag and Ortho
TransDens_L1_L2                        L1: SS or ST; L2 is excitation's symmetry
   Fitdensity_1             (total nr. of points)
   Fitdensity_2             (idem)
   Fitdensity_3             (idem)
   Coulpot_1                (idem)
   Coulpot_2                (idem)
   Coulpot_3                (idem)
SCF_label_A                            label is a symmetry subspecies. Spin-restricted: SCF_label
   nr of orbitals           (one integer)
   Occupations              (nr of orbitals)
   Eigenvalues              (idem)
   1                        (total nr of points)
   2                        (idem)
   3                        (idem)
   (as many as there are Molecular Orbitals in that symmetry representation for the indicated spin)
SCF_label_B                            only if spin-unrestricted
   same variable as in SCF_label_A
LocOrb_A                               if unrestricted, otherwise LocOrb
   nr of orbitals           (one integer)
   1                        (total nr. of points)
   2                        (idem)
   (etc)
Geometry
   nnuc                     (one integer)  nr of nuclei, omitting dummy atoms
   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                     (nnuc)       Atomic charges
x values
        x values            (total nr. of points)
y values
        y values            (idem)
z values
        z values            (idem)

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