From edcbdf3369e4ebb6495682513b3cc630f9d8f581 Mon Sep 17 00:00:00 2001 From: Jeff Nichols Date: Thu, 30 Jan 1997 01:42:13 +0000 Subject: [PATCH] added alpha-beta orbital overlaps for open shell systems. --- src/nwdft/scf_dft/GNUmakefile | 6 +++--- src/nwdft/scf_dft/dft_scf.F | 9 ++++++++- 2 files changed, 11 insertions(+), 4 deletions(-) diff --git a/src/nwdft/scf_dft/GNUmakefile b/src/nwdft/scf_dft/GNUmakefile index d917b28d61..309664509c 100644 --- a/src/nwdft/scf_dft/GNUmakefile +++ b/src/nwdft/scf_dft/GNUmakefile @@ -1,4 +1,4 @@ -# $Id: GNUmakefile,v 1.27 1997-01-02 17:58:58 d3h449 Exp $ +# $Id: GNUmakefile,v 1.28 1997-01-30 01:42:13 d3h449 Exp $ OBJ = dft_scf.o dft_s2_value.o dft_main0d.o OBJ_OPTIMIZE = \ @@ -6,7 +6,7 @@ diis_core.o diis_bld12.o diis_hamwgt.o diis_refvec.o \ dft_dencvg.o dft_scfcvg.o dft_densm.o \ dft_invdiag.o dft_init_guess.o \ - dft_mxovl.o + dft_mxovl.o dft_mxspin_ovlp.o LIBRARY = libnwdft.a @@ -15,7 +15,7 @@ LIB_INCLUDES = -I../include - USES_BLAS = diis_bld12.F diis_bsolve.F dft_mxovl.F dft_init_guess.F + USES_BLAS = diis_bld12.F diis_bsolve.F dft_mxovl.F dft_mxspin_ovlp.F dft_init_guess.F include ../../config/makefile.h include ../../config/makelib.h diff --git a/src/nwdft/scf_dft/dft_scf.F b/src/nwdft/scf_dft/dft_scf.F index 8709812391..0b72042baa 100644 --- a/src/nwdft/scf_dft/dft_scf.F +++ b/src/nwdft/scf_dft/dft_scf.F @@ -5,7 +5,7 @@ & g_fock,g_svecs,isvals, & g_cdinv,g_xcinv,g_2ceri) c -C$Id: dft_scf.F,v 1.53 1997-01-27 23:27:36 d3h449 Exp $ +C$Id: dft_scf.F,v 1.54 1997-01-30 01:42:11 d3h449 Exp $ c implicit none integer rtdb ! [input] @@ -1129,6 +1129,13 @@ c & g_fock,g_dens(1),g_tmp, & g_svecs,isvals,diising,nodiis) end if +c +c If open shell compute overlap of alpha orbitals with beta orbitals. +c + if(ipol.gt.1)then + call dft_mxspin_ovlp(ao_bas_han, g_movecs(1), g_movecs(2), + & g_tmp) + endif c if(ipol.gt.1) then call gadest(g_fockt)