Construction of the supermatrix file: *SUPINT

 

Directives affecting the construction of the supermatrix  file is given in the *SUPINT   section.

.NOSYMM  

No advantage is taken of integral symmetry in the construction of the supermatrix file. This may increase the disc space requirements as well as CPU time. As long as ABACUS  do not use the supermatrix file (which it in the current version do not), this keyword is mainly for debugging purposes.

.OLDSUP  

An old output format for the supermatrix file will be used. Obsolete keyword. Do not use.

.PRINT  

READ (LUCMD,*) IPRSUP

Set the print level during the construction of the supermatrix file. Read one more line containing the print level. Default is the value of IPRDEF in the **INTEGRALS   input module.

.SKIP  

Skip the construction of the supermatrix file. An alternative keyword is .NOSUP   in the **INTEGRALS   input module.

.THRESH  

READ (LUCMD,*) THRSUP

Threshold for the supermatrix integrals. Read one more line containing the threshold. Default is the same as the threshold for discarding the two-electron integrals (see the Chapter describing the MOLECULE  input format, Ch. ).