3 Data for Conventional Table-CI Symmetry Adaptation

The Symmetry Adaptation module generates the list of symmetry adapted 1- and 2-electron integrals using as input the full list of integrals in the basis function representation. It is assumed that this latter list is not skeletonised, but has been generated with the SUPER OFF NOSYM specification in effect. The list of generated two-electron integrals is routed to the FORTRAN interface FTN021, the one-electron integrals to the Dumpfile.

3.1 ADAPT

The ADAPT directive is used to control the symmetry adapted integral generator, and comprises a single data line read to the variables TEXT, TEXTF and TEXTB using format (3A).

• TEXT should be set to the character string ADAPT.
• TEXTF is an optional parameter that may be used to control the quantity of printed output produced by the module. Valid settings include the strings,
  • NOPRINT, to suppress output from the module;
  • IPRINT, to produce an intermediate level of output, charactering for example the symmetry adapted functions;
  • FPRINT, to produce output suitable for debugging purposes.
• TEXTB is an optional parameter that should be set to the string BYPASS if the user wishes to bypass generation of the symmetry adapted integrals. Such usage is typically associated with restarting Table-CI calculations.

Example

          ADAPT BYPASS

is a valid data line to bypass the module in a Table-CI restart job.