Fix flicking xtb/gfnff test (#1204)

* Fix flicking xtb/gfnff test Signed-off-by: Igor S. Gerasimov <[email protected]> * Consistent zeroing Signed-off-by: Igor S. Gerasimov <[email protected]> --------- Signed-off-by: Igor S. Gerasimov <[email protected]>
grimme-lab · Feb 28, 2025 · 0da2327 · 0da2327
1 parent a6eb672
commit 0da2327
Showing 1 changed file with 2 additions and 6 deletions.
diff --git a/src/gfnff/gfnff_eg.f90 b/src/gfnff/gfnff_eg.f90
@@ -4140,13 +4140,9 @@ subroutine es_grad_sigma(mol, topo, nlist, rTrans, gTrans, xtmp, cf, &
    real(wp), allocatable :: dXvecdr(:,:,:)
    real(wp), allocatable :: amatdr(:, :, :)
    real(wp), allocatable :: amatdL(:, :, :)
-   integer :: m
    real(wp), allocatable :: atrace(:, :)
-   m = mol%n+topo%nfrag
-   allocate(amatdr(3,mol%n,m), amatdL(3,3,m), source = 0.0_wp)
-   allocate(atrace(3, mol%n))
-   amatdr = 0.0_wp
-   amatdL = 0.0_wp
+   allocate(amatdr(3,mol%n,mol%n), amatdL(3,3,mol%n), source = 0.0_wp)
+   allocate(atrace(3, mol%n), source = 0.0_wp)
 
    ! new routine from D4 for calculating derivatives
    call get_damat_3d(mol, topo, cf, xtmp, rTrans, gTrans, amatdr, amatdL, atrace)