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Update for new call to rel_onel; WARNING this will give wrong results at present due to temporary fix

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This commit is contained in:
Kenneth Dyall 1999-10-26 19:28:50 +00:00
parent ecb0c4c192
commit 3669c5e36e
1 changed files with 16 additions and 10 deletions
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26
src/develop/kgdtest.F
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@ -1,4 +1,4 @@
c $Id: kgdtest.F,v 1.5 1999-07-14 00:28:53 d3e129 Exp $
c $Id: kgdtest.F,v 1.6 1999-10-26 19:28:50 mg201 Exp $
logical function kgdtest (rtdb)
implicit none
#include "mafdecls.fh"
@ -153,7 +153,7 @@ C
C subroutine rel_onel (
C & Axyz,zeta_A,coefL_A,coefS_A,n_prim_A,n_cont_A,l_A,ictr_A,
C & Bxyz,zeta_B,coefL_B,coefS_B,n_prim_B,n_cont_B,l_B,ictr_B,
C & Cxyz,zan,nat,S,T,V,lstv,doStil,doTtil,doVtil,canAB,
C & Cxyz,zan,nat,S,T,V,lstv,doStil,doTtil,doVtil,canAB,nonrel,
C & DryRun,scr,lscr,msg,ibug,ntyp)
C
C modified metric
@ -166,9 +166,11 @@ C modified metric
& dbl_mb(mb_exndcf(j_iexp,basis_id)),
& dbl_mb(mb_exndcf(j_icfp,basis_id)),
& dbl_mb(mb_exndcf(j_icfp,basis_id)),j_prim,j_gen,Lj,j_cent,
& coords(1,1,i_geom),charge(1,i_geom),ncenter(i_geom),
& coords(1,1,i_geom),charge(1,i_geom),charge(1,i_geom),
C temporary fix
& ncenter(i_geom),
& dbl_mb(k_buf),dbl_mb(k_buf+1000),dbl_mb(k_buf+2000),
& .true.,.false.,.false.,.false.,
& membuf,.true.,.false.,.false.,.false.,.false.,
& .false.,dbl_mb(k_scr),memscr,'kgdtest_rel1e',0,1)
call ecp_matpr (dbl_mb(k_buf),1,jhi,1,ihi,1,jhi,1,ihi,
& 'modified overlap integrals','E',120,8)
@ -182,7 +184,9 @@ C modified kinetic energy
& dbl_mb(mb_exndcf(j_iexp,basis_id)),
& dbl_mb(mb_exndcf(j_icfp,basis_id)),
& dbl_mb(mb_exndcf(j_icfp,basis_id)),j_prim,j_gen,Lj,j_cent,
& coords(1,1,i_geom),charge(1,i_geom),ncenter(i_geom),
& coords(1,1,i_geom),charge(1,i_geom),charge(1,i_geom),
C temporary fix
& ncenter(i_geom),
& dbl_mb(k_buf),dbl_mb(k_buf+1000),dbl_mb(k_buf+2000),
& .false.,.true.,.false.,.false.,
& .false.,dbl_mb(k_scr),memscr,'kgdtest_rel1e',0,1)
@ -198,9 +202,11 @@ C modified potential energy
& dbl_mb(mb_exndcf(j_iexp,basis_id)),
& dbl_mb(mb_exndcf(j_icfp,basis_id)),
& dbl_mb(mb_exndcf(j_icfp,basis_id)),j_prim,j_gen,Lj,j_cent,
& coords(1,1,i_geom),charge(1,i_geom),ncenter(i_geom),
& coords(1,1,i_geom),charge(1,i_geom),charge(1,i_geom),
C temporary fix
& ncenter(i_geom),
& dbl_mb(k_buf),dbl_mb(k_buf+1000),dbl_mb(k_buf+2000),
& .false.,.false.,.true.,.false.,
& membuf,.false.,.false.,.true.,.false.,.false.,
& .false.,dbl_mb(k_scr),memscr,'kgdtest_rel1e',0,1)
call ecp_matpr (dbl_mb(k_buf+2000),1,jhi,1,ihi,1,jhi,1,ihi,
& 'modified potential integrals','E',120,8)
@ -219,6 +225,6 @@ c
if (.not.status) call errquit('b/g destroy failed',911)
return
end
subroutine rel_onel
call errquit('ROBERT DID THIS',0)
end
C subroutine rel_onel
C call errquit('ROBERT DID THIS',0)
C end