improve newcell for large size transformations: use Cartesian for com…

…parison
aoterodelaroza · Feb 19, 2024 · 1d3ff35 · 1d3ff35
1 parent ca64051
commit 1d3ff35
Showing 1 changed file with 3 additions and 2 deletions.
diff --git a/src/[email protected] b/src/[email protected]
@@ -124,6 +124,7 @@ module subroutine newcell(c,x00,t0,nnew,xnew,isnew,noenv,ti)
     real*8, allocatable :: xlat(:,:)
 
     real*8, parameter :: eps = 1d-2
+    real*8, parameter :: eps2 = eps * eps
 
     if (c%ismolecule) &
        call ferror('newcell','NEWCELL incompatible with molecules',faterr)
@@ -251,8 +252,8 @@ module subroutine newcell(c,x00,t0,nnew,xnew,isnew,noenv,ti)
              ok = .true.
              do m = 1, ncseed%nat
                 dx = x - ncseed%x(:,m)
-                dx = abs(dx - nint(dx))
-                if (all(dx < eps)) then
+                dx = matmul(ncseed%m_x2c,dx - nint(dx))
+                if (dot_product(dx,dx) < eps2) then
                    ok = .false.
                    exit
                 end if