added dft_print_mats() call for printing DFT matrices to stdout

This commit is contained in:
Ken Lopata 2016-05-21 23:21:08 +00:00
parent 3e18d3be29
commit 20e72ade7a

View file

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