PRINT Argumentlist
Print Argumentlist
NoPrint Argumentlist
Argumentlist
A sequence of names separated by blanks or commas.
The keys Print and NoPrint may occur any
number of times in the input file. The names in the argument list may refer to
various items. For some of them printing is normally on, and you can turn them
off with NoPrint. For others
the default is not printing; use Print to override
that.
Follows a list of the recognized items that are applicable in the argument lists, with a short explanation and defaults. Item names must be used exactly as given in the table - abbreviated or elongated forms will not be recognized - but they are not case sensitive.
| Item | Default | Explanation |
| $ALL | No | Turns on all print options. This will not be affected by any additional noprint instructions. Be careful: this generates a large amount of output. To be used only for debugging purposes. |
| Atdist | No | Inter-atomic distance matrix at each new geometry (in an optimization) |
| Bas | Yes | General control of output related to elementary basis functions (bas). |
| BlockCheck | No | Intermediate data during the determination of the block length. (see Blocks) |
| Blocks | No | Numerical integrals, consisting of loops over large numbers of points, are split up in loops over blocks of points. The block length is determined by the available amount of workspace. Given this amount, the maximum block lengths, according to memory usage in a few relevant routines, are computed (and printed with this print option) and used to impose upper bounds on the block length actually use. |
| Character-Table | No | Table of characters for the irreducible representations of the pointgroup symmetry. |
| Computation | Yes | Reports progress of the computation, with (concise) info about each SCF cycle and each Geometry update in an optimization. |
| Core | No | Description of the frozen core: frozen core expansion functions (corbas) and the expansion coefficients for the frozen orbitals. This printing can only be activated if Functions is also on, otherwise it is ignored. |
| CoreOrt | No | The valence basis set contains auxiliary Core Functions. They are not degrees of freedom but are used solely to ensure orthogonalization of the valence set to the frozen Core Orbitals. The orthogonalization coefficients and some related overlap matrices are printed. |
| CoreTable | No | Internally the charge density and potential of the atomic frozen cores are processed as tables with values for a sequence of radial distances. A few initial and a few final values from these tables are printed, along with the (radial) integral of the core density, which should yield the number of core electrons. |
| EKin | No | At the end of SCF: Kinetic energy of each occupied MO. |
| EndOf | No | Flags the exit from a few major routines, with cpu times used in these modules. Primarily a debug tool. |
| EPauli | Yes | The repulsive Pauli term in the bonding energy (also called exchange repulsion) with its decomposition in density functional (lda and nl) and Coulomb terms. |
| Fit | Yes | General control of output related to the density fitting. |
| Fmat | No | Fock matrix computed at each cycle of the SCF. |
| FmatSFO | No | Fock matrix in the basis of symmetrized fragment orbitals (SFOs). This option requires the FULLFOCK and ALLPOINTS keyword to be present in the input. The matrix is printed only at the first and the last SCF cycle. |
| ForceConstants | Yes | Force constants matrix (Frequencies run only) |
| FreqHess | No | matrix of force constants (Frequencies run) after each applicable step in its processing: transformation from/to Cartesian and Z-matrix coordinates, symmetrizations, ... |
| Frag | No | General control of output related to build-molecule-from-fragments. |
| Functions | Yes | List of employed Slater-type exponential basis functions and fit functions. |
| Gradients | No | detailed info of computed energy gradients (in optimization runs) |
| Group-Operators | No | 3*3 matrices of pointgroup symmetry operators, with the axis and angle of rotation |
| HessEig | No | Eigenvalues
of the Hessian in each cycle of a Geometry Optimization. The print-out in the intermediate cycles is suppressed if output of updated coordinates etc. is turned off (see the eprint subkey Repeat (option GeoStep). |
| Idfree | No | List of free atomic coordinates with indication whether they are optimization coordinates (this info is also contained in the output of new atomic coordinates at each step of an optimization) |
| Inertia | No | Warning message in the log file in case of zero product of moments of inertia (this may correctly be the case for certain molecules) |
| Inputkeys | No | List
of keys that were specified in input, together with some of the associated
data. The list is printed directly after the echo of the Input File, before
the header with adf program
information. A few special keys will not be echoed: (No)Print,(No)Skip, Allow. |
| Irrep-Matrices | No | Irreducible representation matrices |
| Logfile | Yes | At the end of the calculation a copy of the log file is appended to standard output |
| low | No | Construction of the LOW basis from the elementary BAS functions and from the SFOs: combination coefficients |
| lowMO | No | MOs are printed in the LOW (Lowdin) representation, in the RESULTS section |
| OvlBAS | No | Overlap matrices processed during the construction of the LOW basis |
| Parser | No | Most
input records are echoed twice (at the very beginning of output). First
the original version, then the parsed version in which expressions have been
replaced, redundant blanks removed, etc. The parsed version is what the
program really uses as input. Comment blocks, and function definitions (in define blocks) are not parsed, and are not affected by this switch. If the print switch is off only the original, non-parsed input record is echoed in output. This print switch affects only the part of input after its occurrence. |
| Pmat | No | The density matrix (in Lowdin representation) in each cycle of the SCF. |
| QMpot | Yes | At the end of the SCF for each atom the electrostatic potential at its nucleus (excluding its own contribution of course). |
| No | Redundant Coordinates used in the construction of the initial - force field derived - Hessian | |
| RedCrdBonds | No | atom-atom bonds determined for the construction of the initial Hessian |
| RedCrdH | No | Hessian in the redundant coordinates representation |
| SCF | Yes | Controls the information about progress of the SCF procedure. Applies only if the print switch computation is on. |
| sdiis | No | Expansion coefficients applied by the DIIS procedure during the SCF. |
| sdiismat | No | Turns on sdiis(see above) and prints the error vector constructed by the DIIS routine (this is the commutator of the Fock matrix and the Density matrix). This is used to determine the DIIS expansion coefficients and to assess convergence. |
| SFO | Yes | General control of SFO-related output. If turned off, (almost) all such output is suppressed. If on, as is the case by default, such printing is controlled by the eprint subkey SFO. |
| Smat | No | Overlap matrix of BAS functions. |
| Smearq | No | Smear parameter - if and when applied - used in the determination of electronic occupation numbers for the MOs, with details of how it works out at every cycle of the SCF. For debugging purposes. |
| SpinOrbit | No | detailed information about how double-group symmetry representations are related to the single group representations |
| Tails | No | In each block of integration points (see Blocks) the evaluation of (Slater-type) exponential functions (basis, fit) is skipped when the function has become negligible for all points in that block due to the distance of those points from the atom where the function is centered. The relative savings due to this distance screening is printed at the first geometry cycle (use debug for printing at all cycles). |
| TechPar | Yes | Technical parameters such as maximum vector length in vectorized numerical integration loops, SCF and Geometry Optimization strategy parameters. |
| Timing | No | Print out of more timing info (in particular with respect to performance of the parallel version of adf) than is provided by the standard Timing Statistics tables at the end of each output. |
| TimingDetail | No | Similar, but more details. |
| TimingTooMuchDetail | No | Similar, but even worse. |
| Workspace | No | Statistics of calls to the Workspace Manager (memory management). |
| Arguments for the keys print and noprint. | ||
For print switches that start with Frag.., Fit.., Freq..,Geostep..., Numint.., Repeat..., SCF..., TF..., see the key EPRINT below.
