diff --git a/src/nwdft/xc/xc_vdw.F b/src/nwdft/xc/xc_vdw.F index e164c696bd..b5d360e508 100644 --- a/src/nwdft/xc/xc_vdw.F +++ b/src/nwdft/xc/xc_vdw.F @@ -47,11 +47,14 @@ c c c do i=1,n - int_mb(iz+i-1)=dbl_mb(icharge+i-1) + int_mb(iz+i-1)=int(dbl_mb(icharge+i-1)) enddo c if (.not.ma_pop_stack(lcharge)) & call errquit('xcvdw: cannot pop stack',3, MA_ERR) + + if (.not.rtdb_get(rtdb,'dft:ivdw',MT_INT,1,ivdw)) + & ivdw = 2 c c conversion factor angs 2 au c @@ -63,8 +66,6 @@ c write(6,*)'angs to au1', scalea c if (.not.rtdb_get(rtdb,'dft:vdwalpha',MT_DBL,1,alpha)) & alpha = 20.0d0 - if (.not.rtdb_get(rtdb,'dft:ivdw',MT_INT,1,ivdw)) - & ivdw = 2 c if (.not.rtdb_get(rtdb, 'dft:vdw', mt_dbl, 1, s6)) & s6=0.0d0 @@ -353,7 +354,7 @@ c integer i double precision jnm6mol2au c - do i=1,120 + do i=1,128 c6(i)=-1 r0(i)=-1 enddo