PSPRT — Set level of output during PSOLVE and other sparse matrix operations.




This keyword controls the level of detail printed during a PSOLVE calculation. It also sets the print level for other routines that utilize sparse matrices, such as computing the homo-lumo gap, forming the overlap matrix, and LOCALIZE. It does not, however, affect LEWIS, whose printout is controled by a seperate keyword, PRTLWS. The level of printout ranges from 0 to 7, zero being minimal printout. Error messages and final results are always printed. PRINT=n will accomplish the same thing but will affect print level everywhere, rather than just these specific routines.

Print level 1 will include some basic statistics on time taken, number of SCF cycles, etc. for the portion of the calculation. This output is very helpful judging the performace of the method and is highly recommended.

Print level 2 adds information about each PSOLVE iteration and so may be helpful for diagnosing problems when things go wrong. For sparse matrix calculations, this also reports the percentage of non-zero elements in a matrix (this is a measure of matrix sparsity) and displays the coefficients for the HOMO and LUMO orbitals. (Unlike in standard full matrix calculations, the HOMO and LUMO must be solved for by special routines.)

Level 3 includes a lot of information about some of the secondary routines used by sparse matrices, particularly solving for the bounds on the eigenvalues of the Fock matrix. Level 4 causes each sparse matrix to be printed. Use with caution, since this may result in a lot out output!! Higher print levels will add some additional details, most of which is unlikely to be helpful to the general user.





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