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added dft_print_mats() call for printing DFT matrices to stdout
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1 changed files with 12 additions and 0 deletions
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@ -232,6 +232,10 @@ c
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double precision gstote, estote
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integer do_cosmo_vem, istep_cosmo_vem
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logical do_cosmo_smd
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C RTDB flag for printing out all matrices
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logical lprint_mats
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c
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gcds = 0.d0
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do_cosmo_vem = 0
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@ -2454,6 +2458,14 @@ C KAL
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C---------------------------------------------------------------------------
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#endif
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C
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C Print out matrices to stdout (useful for development and debugging)
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C
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if (.not.rtdb_get(rtdb, 'dft:print_mats', mt_log, 1, lprint_mats))
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$ lprint_mats = .false.
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if (lprint_mats) call dft_print_mats (g_s, svals, g_svecs,
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$ nmo, g_dens, g_focks)
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if (.not. ga_destroy(g_tmp)) call errquit
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