external use of FILE 1

Peter Knowles peterk at tc.bham.ac.uk
Tue Aug 29 22:04:02 BST 2000

Andreas Hesselmann wrote at 21:30 on 29 August 2000:
 > Hello everybody!
 > I need the one- and two-electron integrals from
 > Molpros FILE 1 (main file) in an external program.
 > Of course I could also export the records 1210 and
 > 1300 but I have to take care of my disk space.
 > Does anybody know how one can read in the integrals?

You can see the structure of the sorted integral record (1300.1) in
subroutine printints (and children) in src/sort/aosortv.f. This
routine simply reads through the integrals sequentially and prints
them. Note that integrals that diagonal, ie (ii|jk), (ij|kk) or
(ij|ij) appear with factors of 0.5 (up to 0.125 for (ii|ii)).

Please note that this integral format will be changed in a future
release of the code.

Prof. Peter J. Knowles              
Email P.J.Knowles at bham.ac.uk  Phone +44-121-414-7472  Fax +44-121-414-7471
School of Chemistry, Univ. of Birmingham, Edgbaston, Birmingham, B15 2TT, UK.
WWW http://www.tc.bham.ac.uk/~peterk/

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