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65.5 Trace of a matrix or the product of two matrices (TRACE)

TRACE,variable, mat1,,[factor]

Computes variable = factor*tr(mat1).

TRACE,variable, mat1, mat2,[factor],[facnuc]

Computes variable = factor*trace(mat1 $\cdot$ mat2) + facnuc*opnuc.

The result of the trace operation is stored in the MOLPRO variable variable, which can be used in subsequent operations.

If factor is not given, one is assumed. If facnuc is given, the nuclear contribution multiplied by facnuc is added. It is assumed that either mat1 or mat2 has a nuclear contribution. The default for facnuc is zero.


molpro@molpro.net 2016-08-23