CGMIN and Final Vectors Analysis Printing

[danielsjensen1]

Describe the bug When running a DFT calculation using cgmin the DFT Final Molecular Orbital Analysis is always printed even when noprint "final vectors analysis" is set. This leads to excessively large output files when dealing with large molecules.

Describe settings used This bug is system independent, I get it running on Linux and Mac machines. I compile NWChem with Spack.

Attach log files

To Reproduce The following input file prints the DFT final molecular orbital analysis despite the noprint "final vectors analysis line. When the cgmin line is commented out or replaced with nocgmin then the molecular orbital analysis printing is suppressed.

start h2o
title "Water in 6-31g basis set"

geometry units au
  O      0.00000000    0.00000000    0.00000000
  H      0.00000000    1.43042809   -1.10715266
  H      0.00000000   -1.43042809   -1.10715266
end

basis
  H library 6-31g
  O library 6-31g
end

dft
  cgmin
  noprint "final vectors analysis"
end

task dft

Expected behavior The final molecular orbital analysis printing should be optional when using cgmin.

Screenshots

Additional context Lines 229-281 of src/nwdft/scf_dft_cg.F are the culprit here. The calls to movecs_print_anal should be inside the if (util_print('final vectors analysis',print_default)) similar to how they are in lines 2143-2163 of src/nwdft/scf_dft.F.

[edoapra]

Fix committed to the repository https://github.com/nwchemgit/nwchem/commit/48c6f04b7279f5d67fdeeb796a46fdccca0f8518

[edoapra]

Closing for lack of further feedback

[danielsjensen1]

Thanks @edoapra. I finally got around to trying your changes and can confirm that they fixed the noprint bug with CGMIN.