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apply a threshold on prwf_biorth.F90

Bruno Nunes Cabral Tenorio requested to merge prwfbiorth into master

When using the option CIPRint in RASSI, CI coefficients read from JOBIPH are printed with a threshold controlled by the keyword THRS (with a default value of 0.05). Transformed CI coefficients are also printed when CIPRint is invoked.

However, different from CI coefficients, the biorth. transformed CI coefficients are printed for all determinants by the routine prwf_biorth.F90. It would be reasonable that prwf_biorth.F90 prints determinants with coeff. above the same threshold value of CIPRint. In its current form, the log file for a small molecule can reach up to a few Gigabytes only by printing all biorth. transformed CI coefficients.

The current branch corrects it by applying a threshold (THRS) on prwf_biorth.F90.

  • Documentation updated or not needed.
  • Test created or not needed.
  • Attribution in source files and CONTRIBUTORS.md updated if necessary.
Edited by Bruno Nunes Cabral Tenorio

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