comp-chem/NWChem
1
0
Fork 0
mirror of https://github.com/nwchemgit/nwchem.git synced 2026-07-28 22:25:48 -04:00
Code Issues Projects Releases Packages Wiki Activity Actions 1

Added line to write coulomb energy to rtdb for Coulomb fitting.

Browse source
This commit is contained in:
Bert de Jong 2001-11-29 22:37:26 +00:00
parent 30011fcc3f
commit dbc8ac9d1d
1 changed files with 4 additions and 1 deletions
Download patch file Download diff file Expand all files Collapse all files

5
src/nwdft/scf_dft/dft_scf.F
View file

@ -3,7 +3,7 @@
& iter, g_dens, g_movecs, g_vxc, g_fock,
& g_svecs, svals, g_xcinv, g_s)
c
c $Id: dft_scf.F,v 1.199 2001-11-16 02:12:41 edo Exp $
c $Id: dft_scf.F,v 1.200 2001-11-29 22:37:26 bert Exp $
c
implicit none
c
@ -1259,6 +1259,9 @@ c
c Store energy and convergence status ... must store before
c write movecs since date of insertion is used.
c
if (.not. rtdb_put(rtdb,'uhf:coulomb', mt_dbl, 1, Ecoul)) call
$ errquit('uhf: writing ecoul failed', 0)
c
if (.not. rtdb_put(rtdb, 'dft:energy', MT_DBL, 1, (Etnew+Enuc)))
& call errquit('dft_scf: failed to store energy in rtdb', 0)
if (.not. rtdb_put(rtdb, 'dft:converged', MT_LOG, 1, converged))