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5 Linear algebra subroutines

It is highly recommended that when writing new code for MOLPRO, standard library subroutines are invoked for common linear algebra tasks; this enables optimum efficiency on all platforms. A possible exception occurs when the subroutine call overhead is likely to be significant.

All of the standard double-precision level 1, 2 and 3 BLAS routines are available within MOLPRO. Documentation for these can typically be found in system man pages, or on the world-wide web (e.g., http://www.netlib.org/blas/index.html)

A subset of LAPACK is also available, as specified in the file src/blas/lapack.f. If additional routines are required for your program, they must be obtained from NETLIB and inserted in lapack.f.

MOLPRO also uses widely some matrix-matrix and matrix-vector routines of other origin, as described below.


Subsections

P.J. Knowles and H.-J. Werner
molpro-support@tc.bham.ac.uk
Jan 10, 2000