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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.
Debug
The key DEBUG is used to generate extensive output that is usually only relevant for debugging purposes.
It operates exactly like the PRINT key but there is no converse: nodebug is not recognized; it would be
irrelevant anyway because by default all debug print switches are off.
A list of the possible items for the DEBUG key is given below.
All items of the print list can also be used with the debug key. If they are not mentioned in table III, the
meaning is the same as for the print key, but the corresponding output may be generated more often, for
instance at every SCF cycle rather than at the last one only.
Item
Explanation
Basis
Construction of the orthonormal LOW basis from elementary (BAS) and fragment
(FO) basis.
Core
Core Orthogonalization procedure
Ekin
Kinetic energy matrices. (compare the print switches EKIN)
Fit
Construction of the symmetry adapted fit functions
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