Maximum number of constraints in CDFT


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12:22:30 PM PDT - Sat, Jul 28th 2012
Hi Edoapra,

Thank you for the suggestion. In dft_scf.F, both line 454 and line 457 contain
" if (.not.MA_alloc_Get(MT_DBL,nfock*nconstr, "

if I only change line 454 and recompile the code, it does not work. But if I change both, it seems the code is working (I will need to do a few tests). Please let me know if I am on the right track. thanks!

Best,

JT



Quote:Edoapra Jul 27th 9:56 pm
JT
Please edit line 454 of $NWCHEM_TOP/src/nwdft/scf_dft/dft_scf.F and change it from

        if (.not.MA_alloc_Get(MT_DBL,nfock*nconstr,

to

        if (.not.MA_alloc_Get(MT_DBL,max(nfock,nconstr)*nconstr,[/quote]