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added alpha-beta orbital overlaps for open shell systems.

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This commit is contained in:
Jeff Nichols 1997-01-30 01:42:13 +00:00
parent 8f75b77977
commit edcbdf3369
2 changed files with 11 additions and 4 deletions
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6
src/nwdft/scf_dft/GNUmakefile
View file

@ -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

9
src/nwdft/scf_dft/dft_scf.F
View file

@ -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)