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.





This manual was generated using htp, an HTML pre-processor Powered by htp