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, and:
DensityLap_A (idem) in a spin-restricted calculation: DensityLap
DensityLap_B (idem)
DensityGradX_A (idem) in a spin-restricted calculation: DensityGradX
DensityGradX_B (idem)
DensityGradY_A (idem) in a spin-restricted calculation: DensityGradY
DensityGradY_B (idem)
DensityGradZ_A (idem) in a spin-restricted calculation: DensityGradZ
DensityGradZ_B (idem)
DensityHessXX_A (idem) in a spin-restricted calculation: DensityHessXX
DensityHessXX_B (idem)
DensityHessXY_A (idem) in a spin-restricted calculation: DensityHessXY
DensityHessXY_B (idem)
DensityHessXZ_A (idem) in a spin-restricted calculation: DensityHessXZ
DensityHessXZ_B (idem)
DensityHessYY_A (idem) in a spin-restricted calculation: DensityHessYY
DensityHessYY_B (idem)
DensityHessYZ_A (idem) in a spin-restricted calculation: DensityHessYZ
DensityHessYZ_B (idem)
DensityHessZZ_A (idem) in a spin-restricted calculation: DensityHessZZ
DensityHessZZ_B (idem)
Core
Density (total nr. of points)
DensityGradX (idem)
DensityGradY (idem)
DensityGradZ (idem)
DensityHessXX (idem)
DensityHessXY (idem)
DensityHessXZ (idem)
DensityHessYY (idem)
DensityHessYZ (idem)
DensityHessZZ (idem)
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)
