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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.
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04ab47402e
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3 changed files with 9 additions and 2 deletions
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@ -17,8 +17,10 @@
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Integer natomz
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Parameter (natomz = 50) ! same as in drdyP.fh
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Double Precision atomic_charge, copy_charge
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Double Precision atomic_atomct, copy_atomct
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Double Precision nwcmass
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Character*16 atomic_labels, copy_labels
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Common /c_nwc_chrg/atomic_charge(natomz), copy_charge(natomz)
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Common /c_nwc_atct/atomic_atomct(natomz), copy_atomct(natomz)
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Common /c_nwc_labs/atomic_labels(natomz), copy_labels(natomz)
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Common /c_nwc_mass/nwcmass(natomz)
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@ -59,6 +59,9 @@ C
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if (.not.geom_masses_set(geom,natom,nwcmass))
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& call errquit('nwc_gen:geom_masses_set failed',911,
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& GEOM_ERR)
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if (.not.geom_atomct_set(geom,natom,atomic_atomct))
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& call errquit('nwc_gen:geom_atomct_set failed',911,
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& GEOM_ERR)
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* if (.not.geom_rtdb_store(my_rtdb,geom,'geometry'))
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* & call errquit('nwc_gen: geom_rtdb_store failed',911,
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* & RTDB_ERR)
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@ -79,12 +82,13 @@ c
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ncenter = natom
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call dcopy(n3,x,1,dx,1) ! temporary use of dx
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call dcopy(ncenter,atomic_charge,1,copy_charge,1)
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call dcopy(ncenter,atomic_atomct,1,copy_atomct,1)
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do i = 1,ncenter
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copy_labels(i) = atomic_labels(i)
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enddo
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call dcopy(3*n3,0.d0,0,velocities,1)
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call dcopy(3*n3,0.d0,0,velocities,1)
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call geom_auto_sym(my_rtdb,geom,dx,
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& copy_charge,copy_labels,ncenter,
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& copy_charge,copy_labels,copy_atomct,ncenter,
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& threquiv,groupname,velocities)
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if (op.ne.DRDY_CODE_SPENERGY)
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& write(luout,10) groupname
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@ -121,6 +121,7 @@ c store atomic charge (number) and symbol for nwchem
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c
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atomic_charge(iatm) = dble(label(iatm))
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atomic_labels(iatm) = chat(iatm)
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atomic_atomct(iatm) = 0.0d0
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c atomic_labels(iatm) = asymb(label(iatm))
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c
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c read in next atom
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