Avoid integer overflow in main/geometry.f90 (#1186)

Signed-off-by: Igor S. Gerasimov <[email protected]>
grimme-lab · Feb 7, 2025 · 12fcd37 · 12fcd37
1 parent ac81ef4
commit 12fcd37
Showing 1 changed file with 33 additions and 32 deletions.
diff --git a/src/main/geometry.f90 b/src/main/geometry.f90
@@ -132,8 +132,9 @@ subroutine print_geosum(iunit,n,at,sym,xyz)
    integer  :: iat,jat
    integer  :: imax,imin
 
-   integer  :: maxdist,maxbend,maxtrsn,maxelem
-   integer  :: ndist,nbend,ntrsn,nelem
+   integer(8) :: maxdist,maxbend,maxtrsn
+   integer    :: maxelem
+   integer    :: ndist,nbend,ntrsn,nelem
    integer, allocatable :: bond(:,:)
    integer, allocatable :: id(:,:)
    real(wp),allocatable :: dist(:)
@@ -345,20 +346,20 @@ subroutine calc_distances(n,at,xyz,bond,maxdist,ndist,dist,id, &
       maxelem,nelem,ndel,distel,maxdel,mindel)
    use xtb_mctc_accuracy, only : wp
    implicit none
-   integer, intent(in)  :: n
-   integer, intent(in)  :: at(n)
-   real(wp),intent(in)  :: xyz(3,n)
-   integer, intent(in)  :: bond(n,n)
-   integer, intent(in)  :: maxdist
-   integer, intent(out) :: ndist
-   real(wp),intent(out) :: dist(maxdist)
-   integer, intent(out) :: id(2,maxdist)
-   integer, intent(in)  :: maxelem
-   integer, intent(out) :: nelem
-   integer, intent(out) :: ndel(maxelem,maxelem)
-   real(wp),intent(out) :: distel(maxelem,maxelem)
-   real(wp),intent(out) :: maxdel(maxelem,maxelem)
-   real(wp),intent(out) :: mindel(maxelem,maxelem)
+   integer,    intent(in)  :: n
+   integer,    intent(in)  :: at(n)
+   real(wp),   intent(in)  :: xyz(3,n)
+   integer,    intent(in)  :: bond(n,n)
+   integer(8), intent(in)  :: maxdist
+   integer,    intent(out) :: ndist
+   real(wp),   intent(out) :: dist(maxdist)
+   integer,    intent(out) :: id(2,maxdist)
+   integer,    intent(in)  :: maxelem
+   integer,    intent(out) :: nelem
+   integer,    intent(out) :: ndel(maxelem,maxelem)
+   real(wp),   intent(out) :: distel(maxelem,maxelem)
+   real(wp),   intent(out) :: maxdel(maxelem,maxelem)
+   real(wp),   intent(out) :: mindel(maxelem,maxelem)
 
    integer  :: i,j,m
    integer  :: iat,jat
@@ -419,14 +420,14 @@ end subroutine calc_distances
 subroutine calc_angles(n,at,xyz,bond,maxbend,nbend,bend,ib)
    use xtb_mctc_accuracy, only : wp
    implicit none
-   integer, intent(in)  :: n
-   integer, intent(in)  :: at(n)
-   real(wp),intent(in)  :: xyz(3,n)
-   integer, intent(in)  :: bond(n,n)
-   integer, intent(in)  :: maxbend
-   integer, intent(out) :: nbend
-   real(wp),intent(out) :: bend(maxbend)
-   integer, intent(out) :: ib(3,maxbend)
+   integer,    intent(in)  :: n
+   integer,    intent(in)  :: at(n)
+   real(wp),   intent(in)  :: xyz(3,n)
+   integer,    intent(in)  :: bond(n,n)
+   integer(8), intent(in)  :: maxbend
+   integer,    intent(out) :: nbend
+   real(wp),   intent(out) :: bend(maxbend)
+   integer,    intent(out) :: ib(3,maxbend)
 
    integer  :: i,j,k,m
    real(wp) :: phi
@@ -462,14 +463,14 @@ end subroutine calc_angles
 subroutine calc_torsions(n,at,xyz,bond,maxtrsn,ntrsn,trsn,it)
    use xtb_mctc_accuracy, only : wp
    implicit none
-   integer, intent(in)  :: n
-   integer, intent(in)  :: at(n)
-   real(wp),intent(in)  :: xyz(3,n)
-   integer, intent(in)  :: bond(n,n)
-   integer, intent(in)  :: maxtrsn
-   integer, intent(out) :: ntrsn
-   real(wp),intent(out) :: trsn(maxtrsn)
-   integer, intent(out) :: it(4,maxtrsn)
+   integer,    intent(in)  :: n
+   integer,    intent(in)  :: at(n)
+   real(wp),   intent(in)  :: xyz(3,n)
+   integer,    intent(in)  :: bond(n,n)
+   integer(8), intent(in)  :: maxtrsn
+   integer,    intent(out) :: ntrsn
+   real(wp),   intent(out) :: trsn(maxtrsn)
+   integer,    intent(out) :: it(4,maxtrsn)
 
    integer  :: i,j,k,l,m
    real(wp) :: phi