HvD: The previous checkin missed out a change to one GEOM_AUTO_SYM

call causing that routine to be called with the wrong number of 
arguments.
This commit is contained in:
Huub Van Dam 2014-10-07 21:56:30 +00:00
parent 04ab47402e
commit 3706418e8a
3 changed files with 9 additions and 2 deletions

View file

@ -17,8 +17,10 @@
Integer natomz
Parameter (natomz = 50) ! same as in drdyP.fh
Double Precision atomic_charge, copy_charge
Double Precision atomic_atomct, copy_atomct
Double Precision nwcmass
Character*16 atomic_labels, copy_labels
Common /c_nwc_chrg/atomic_charge(natomz), copy_charge(natomz)
Common /c_nwc_atct/atomic_atomct(natomz), copy_atomct(natomz)
Common /c_nwc_labs/atomic_labels(natomz), copy_labels(natomz)
Common /c_nwc_mass/nwcmass(natomz)

View file

@ -59,6 +59,9 @@ C
if (.not.geom_masses_set(geom,natom,nwcmass))
& call errquit('nwc_gen:geom_masses_set failed',911,
& GEOM_ERR)
if (.not.geom_atomct_set(geom,natom,atomic_atomct))
& call errquit('nwc_gen:geom_atomct_set failed',911,
& GEOM_ERR)
* if (.not.geom_rtdb_store(my_rtdb,geom,'geometry'))
* & call errquit('nwc_gen: geom_rtdb_store failed',911,
* & RTDB_ERR)
@ -79,12 +82,13 @@ c
ncenter = natom
call dcopy(n3,x,1,dx,1) ! temporary use of dx
call dcopy(ncenter,atomic_charge,1,copy_charge,1)
call dcopy(ncenter,atomic_atomct,1,copy_atomct,1)
do i = 1,ncenter
copy_labels(i) = atomic_labels(i)
enddo
call dcopy(3*n3,0.d0,0,velocities,1)
call dcopy(3*n3,0.d0,0,velocities,1)
call geom_auto_sym(my_rtdb,geom,dx,
& copy_charge,copy_labels,ncenter,
& copy_charge,copy_labels,copy_atomct,ncenter,
& threquiv,groupname,velocities)
if (op.ne.DRDY_CODE_SPENERGY)
& write(luout,10) groupname

View file

@ -121,6 +121,7 @@ c store atomic charge (number) and symbol for nwchem
c
atomic_charge(iatm) = dble(label(iatm))
atomic_labels(iatm) = chat(iatm)
atomic_atomct(iatm) = 0.0d0
c atomic_labels(iatm) = asymb(label(iatm))
c
c read in next atom