The Newopt DIIS optimiser
The following arguments may be
specified to tailor the performance.
| Argument |
Argument type |
To specify |
| max_diis_dimension= |
integer |
maximum number of points in a search
used in the GDIIS algorithm |
| min_diis_dimension= |
integer |
minimum number of points in a search
used in the GDIIS algorithm |
| diis_positions= |
string |
name of matrix with saved GDIIS positions |
| diis_gradients= |
string |
name of matrix with saved GDIIS gradients |
The max_diis_dimension argument sets the maximum number of
point in a search used in the GDIIS algorithm of predicting the
position with zero gradient. The default value is half number of variables.
The min_diis_dimension argument sets the maximum number of
point in a search used in the GDIIS algorithm of predicting the
position with zero gradient. The default value is 3.
If max_diis_dimension is less than max_diis_dimension, it is set
equal to the latter.
The get_diis_space argument specifies whether an attempt will
be made to read the GDIIS space from a previous run before starting
the new run. The positions and gradients
will be read from the files specified by the diis_positions and
diis_gradients arguments.
The diis_positions argument specifies the name of the matrix
with saved GDIIS positions. At the end of a successful run, the current GDIIS
space will be written to this matrix.
The diis_gradients argument specifies the name of the matrix
with saved GDIIS gradients. At the end of a successful run, the current GDIIS
space will be written to this matrix.
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