Fix optional argument bug in valijkPBC

grimme-lab · Dec 12, 2023 · 9c97293 · 9c97293
1 parent 2f62775
commit 9c97293
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Showing 2 changed files with 6 additions and 6 deletions.
diff --git a/src/constr.f90 b/src/constr.f90
@@ -942,8 +942,7 @@ real(wp) Function valijkPBC(mode,nat,xyz,j,k,i,vTr1,vTr2,vTr3)
 
    real(wp) :: &
       &         ra(3),rb(3),rab,eps,&
-      &         xyz(3,nat),vecnorm,ran,rbn,vTr1(3),vTr2(3)
-   real(wp), optional :: vTr3(3)   
+      &         xyz(3,nat),vecnorm,ran,rbn,vTr1(3),vTr2(3),vTr3(3)
 
    parameter (eps=1.d-14)
 

diff --git a/src/gfnff/math.f b/src/gfnff/math.f
@@ -107,13 +107,14 @@ real*8 function valijklffPBC(mo,natoms,xyz,i,j,k,l,vTrj,vTrk,vTrl)
      ,     ic,i,j,k,l,natoms,mo
 
       real*8
-     ,     xyz(3,natoms),vTrj(3),vTrk(3),vTrl(3),
+     ,     xyz(3,natoms),vTrj(3),vTrk(3),vTrl(3),vDum(3),
      ,     eps,ra(3),rb(3),rc(3),na(3),nb(3),
      ,     rab,rbc,thab,thbc,valijkPBC,
      ,     vecnorm,nan,nbn,rcn,snanb,deter,pi
 
       parameter (eps=1.0d-14)
       data pi/3.1415926535897932384626433832795029d0/
+      vDum=0.0 ! Dummy vector for valijkPBC function
 
 c ... get torsion coordinate
       if(mo.eq.1)then ! egtors call -> j (=ii) in central cell
@@ -136,12 +137,12 @@ real*8 function valijklffPBC(mo,natoms,xyz,i,j,k,l,vTrj,vTrk,vTrl)
      ,      +ra(3)*(rb(1)*rc(2)-rb(2)*rc(1))
 
       if(mo.eq.1)then ! not used
-        thab=valijkPBC(1,natoms,xyz,i,k,j,vTrl,vTrj)
-        thbc=valijkPBC(2,natoms,xyz,j,l,k,vTrk,vTrj)
+        thab=valijkPBC(1,natoms,xyz,i,k,j,vTrl,vTrj,vDum)
+        thbc=valijkPBC(2,natoms,xyz,j,l,k,vTrk,vTrj,vDum)
       else
         thab=valijkPBC(3,natoms,xyz,i,k,j,vTrj,vTrl,vTrk) !    i=R       k=C       j=B  
                                                           ! vTrj=vTrR vTrl=vTrC vTrk=vTrB
-        thbc=valijkPBC(4,natoms,xyz,j,l,k,vTrk,vTrl) !    j=B    l=H    k=C
+        thbc=valijkPBC(4,natoms,xyz,j,l,k,vTrk,vTrl,vDum) !    j=B    l=H    k=C
                                                      ! vTrk=vTrB     vTrl=vTrC 
       endif
       call crossprod(ra,rb,na)