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Added closed-shell UHF restriction

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This commit is contained in:
Bert de Jong 2006-09-18 15:56:18 +00:00
parent 2a97e2fc00
commit c63e31a209
1 changed files with 10 additions and 1 deletions
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11
src/property/hnd_spinspin.F
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@ -1,5 +1,5 @@
subroutine hnd_spinspin(rtdb,basis,geom)
c $Id: hnd_spinspin.F,v 1.11 2005-05-05 22:54:17 bert Exp $
c $Id: hnd_spinspin.F,v 1.12 2006-09-18 15:56:18 bert Exp $
implicit none
#include "errquit.fh"
#include "global.fh"
@ -179,6 +179,13 @@ c
goto 911
endif
c
c UHF or UDFT but still closed shell
c
if (nopen(1).ne.nopen(2)) then
if (ga_nodeid().eq.0) write(luout,7001)
goto 911
endif
c
c Make sure the CPHF knows that a DFT run is also UHF
c
if (.not. rtdb_cput(rtdb, 'scf:scftype', 1, scftyp))
@ -312,6 +319,8 @@ c
return
7000 format(/,6x,'Indirect spin-spin coupling not calculated for RHF',
1 /,6x,'wave functions: needs UHF wave function')
7001 format(/,6x,'Indirect spin-spin coupling not calculated for open',
1 /,6x,'shell wave functions: needs closed shell UHF!')
9000 format(6x,49(1h-),/,
& 6x,'Atom ',i4,': ',i3,'-',a2,' and Atom ',i4,': ',
& i3,'-',a2,//,