print of eigenvectors in mltctl.f


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Posted by Ivan Cernusak on September 09, 2013 at 15:30:04:

Hi there:
The output for eigenvectors in MS-CASPT2 (after printing MS-CASPT2 roots) would be better looking and readable if there was at least a tiny change in the code (inserted in lower case):
IF(IPRGLB.GE.USUAL) THEN
WRITE(6,*)
WRITE(6,'(6X,A)')' Eigenvectors:'
DO ISTA=1,NSTATE,5
IEND=MIN(ISTA+4,NSTATE)
DO J=1,NSTATE
WRITE(6,'(6x,5F16.8)')(EIGVEC(J,I),I=ISTA,IEND)
if(mod(j,5).eq.0) write(6,'(/)')
END DO
END DO
WRITE(6,*)
END IF

Otherwise the vectors are glued in one bunch a hard to analyze.


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