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Update model_hessian.f90 (#1177)
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* Initialize kl variable in the same way as ij was defined

Signed-off-by: Igor S. Gerasimov <[email protected]>

* Use slices instead of dcopy

Signed-off-by: Igor S. Gerasimov <[email protected]>

* Use cycle instead of goto statements

Signed-off-by: Igor S. Gerasimov <[email protected]>

* Remove last Go To 222

Signed-off-by: Igor S. Gerasimov <[email protected]>

---------

Signed-off-by: Igor S. Gerasimov <[email protected]>
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@foxtran
foxtran authored Feb 19, 2025
1 parent c07df7a commit 65e9c14
Showing 1 changed file with 30 additions and 33 deletions.
63 changes: 30 additions & 33 deletions src/model_hessian.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -491,6 +491,7 @@ pure subroutine mh_swart_torsion(n,at,xyz,hess,kt,kd,rcov,rvdw,lcutoff)

txyz(:,1)=xyz(:,i)
torsion_lAt: do l = 1, n
kl=n*(l-1)+k
if (ij.le.kl) cycle torsion_lAt
if (l.eq.i) cycle torsion_lAt
if (l.eq.j) cycle torsion_lAt
Expand Down Expand Up @@ -2506,42 +2507,42 @@ subroutine ddvopt(Cart,nAtoms,Hess,iANr,s6)
!
Do jAtom = 1,nAtoms
jr=iTabRow(iANr(jAtom))
! If (jr.eq.0) Go To 444
! If (jr.eq.0) Cycle
!
Call DCopy(3,Cart(1,jAtom),1,xyz(1,2),1)
xyz(1:3,2) = Cart(1:3,jAtom)
!
Do kAtom = 1, nAtoms
If (kAtom.eq.jAtom) Go To 111
If (kAtom.eq.jAtom) Cycle
kr=iTabRow(iANr(kAtom))
! If (kr.eq.0) Go To 111
! If (kr.eq.0) Cycle

if(rcutoff(cart,katom,jatom)) cycle
! if(wb(katom,jatom).lt.wthr) cycle
!
Call DCopy(3,Cart(1,kAtom),1,xyz(1,3),1)
xyz(1:3,3) = Cart(1:3,kAtom)
!
Do iAtom = 1, nAtoms
ij_=nAtoms*(jAtom-1)+iAtom
If (iAtom.eq.jAtom) Go To 333
If (iAtom.eq.kAtom) Go To 333
If (iAtom.eq.jAtom) cycle
If (iAtom.eq.kAtom) cycle
ir=iTabRow(iANr(iAtom))
! If (ir.eq.0) Go To 333
! If (ir.eq.0) cycle
!
if(rcutoff(cart,iatom,katom)) cycle
if(rcutoff(cart,iatom,jatom)) cycle
! if(wb(iatom,katom).lt.wthr) cycle
! if(wb(iatom,jatom).lt.wthr) cycle

Call DCopy(3,Cart(1,iAtom),1,xyz(1,1),1)
xyz(1:3,1) = Cart(1:3,iAtom)
!
Do lAtom = 1, nAtoms
lk_=nAtoms*(kAtom-1)+lAtom
If (ij_.le.lk_) Go To 222
If (lAtom.eq.iAtom) Go To 222
If (lAtom.eq.jAtom) Go To 222
If (lAtom.eq.kAtom) Go To 222
If (ij_.le.lk_) Cycle
If (lAtom.eq.iAtom) Cycle
If (lAtom.eq.jAtom) Cycle
If (lAtom.eq.kAtom) Cycle
lr=iTabRow(iANr(lAtom))
! If (lr.eq.0) Go To 222
! If (lr.eq.0) Cycle
!
if(rcutoff(cart,latom,iatom)) cycle
if(rcutoff(cart,latom,katom)) cycle
Expand All @@ -2550,7 +2551,7 @@ subroutine ddvopt(Cart,nAtoms,Hess,iANr,s6)
! if(wb(latom,katom).lt.wthr) cycle
! if(wb(latom,jatom).lt.wthr) cycle

Call DCopy(3,Cart(1,lAtom),1,xyz(1,4),1)
xyz(1:3,4) = Cart(1:3,lAtom)
!
rij(1)=Cart(1,iAtom)-Cart(1,jAtom)
rij(2)=Cart(2,iAtom)-Cart(2,jAtom)
Expand Down Expand Up @@ -2579,21 +2580,21 @@ subroutine ddvopt(Cart,nAtoms,Hess,iANr,s6)
CosFi_Max=Cos(A35)
CosFi2=(rij(1)*rjk(1)+rij(2)*rjk(2)+rij(3)*rjk(3)) &
& /Sqrt(rij2*rjk2)
If (Abs(CosFi2).gt.CosFi_Max) Go To 222
If (Abs(CosFi2).gt.CosFi_Max) Cycle
CosFi3=(rkl(1)*rjk(1)+rkl(2)*rjk(2)+rkl(3)*rjk(3)) &
& /Sqrt(rkl2*rjk2)
If (Abs(CosFi3).gt.CosFi_Max) Go To 222
If (Abs(CosFi3).gt.CosFi_Max) Cycle

beta=rkt* &
& exp( (aij*rij0+ajk*rjk0+akl*rkl0))
tij=beta*exp(-(aij*rij2+ajk*rjk2+akl*rkl2))

Call Trsn(xyz,4,Tau,C,.False.,.False.,' ', &
& Dum,.False.)
Call DCopy(3,C(1,1),1,si,1)
Call DCopy(3,C(1,2),1,sj,1)
Call DCopy(3,C(1,3),1,sk,1)
Call DCopy(3,C(1,4),1,sl,1)
si(1:3) = C(1:3,1)
sj(1:3) = C(1:3,2)
sk(1:3) = C(1:3,3)
sl(1:3) = C(1:3,4)
!
!-------------Off diagonal block
!
Expand Down Expand Up @@ -2641,13 +2642,9 @@ subroutine ddvopt(Cart,nAtoms,Hess,iANr,s6)
!
End Do
End Do
222 Continue
End Do ! lAtom
333 Continue
End Do ! iAtom
111 Continue
End Do ! kAtom
444 Continue
End Do ! jAtom
Return
End
Expand Down Expand Up @@ -3053,10 +3050,10 @@ subroutine gff_ddvopt(Cart,nAtoms,Hess,at,s6,param,topo,neigh)
jr=iTabRow(iANr(jAtom))
kr=iTabRow(iANr(kAtom))
lr=iTabRow(iANr(lAtom))
Call DCopy(3,Cart(1,iAtom),1,xyz(1,1),1)
Call DCopy(3,Cart(1,jAtom),1,xyz(1,2),1)
Call DCopy(3,Cart(1,kAtom),1,xyz(1,3),1)
Call DCopy(3,Cart(1,lAtom),1,xyz(1,4),1)
xyz(1:3,1)=Cart(1:3,iAtom)
xyz(1:3,2)=Cart(1:3,jAtom)
xyz(1:3,3)=Cart(1:3,kAtom)
xyz(1:3,4)=Cart(1:3,lAtom)
rij(1)=Cart(1,iAtom)-Cart(1,jAtom)
rij(2)=Cart(2,iAtom)-Cart(2,jAtom)
rij(3)=Cart(3,iAtom)-Cart(3,jAtom)
Expand All @@ -3080,10 +3077,10 @@ subroutine gff_ddvopt(Cart,nAtoms,Hess,at,s6,param,topo,neigh)
tij=beta*exp(-(aij*rij2+ajk*rjk2+akl*rkl2))

Call Trsn(xyz,4,Tau,C,.False.,.False.,' ',Dum,.False.)
Call DCopy(3,C(1,1),1,si,1)
Call DCopy(3,C(1,2),1,sj,1)
Call DCopy(3,C(1,3),1,sk,1)
Call DCopy(3,C(1,4),1,sl,1)
si(1:3)=C(1:3,1)
sj(1:3)=C(1:3,2)
sk(1:3)=C(1:3,3)
sl(1:3)=C(1:3,4)
!-------------Off diagonal block
Do icoor=1,3
Do jCoor=1,3
Expand Down

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