From b98efe9627a691d81c99ba252dbc8cde8f27deb4 Mon Sep 17 00:00:00 2001 From: "Igor S. Gerasimov" Date: Wed, 27 Nov 2024 05:35:30 +0100 Subject: [PATCH] Proper interface for eigsort4 --- src/gfnff/frag_hess.f90 | 14 ++++++-------- 1 file changed, 6 insertions(+), 8 deletions(-) diff --git a/src/gfnff/frag_hess.f90 b/src/gfnff/frag_hess.f90 index b0d4039d9..3dbe28f28 100644 --- a/src/gfnff/frag_hess.f90 +++ b/src/gfnff/frag_hess.f90 @@ -40,14 +40,12 @@ function shortest_distance(nspin, start, goal, numnb, neighbours, input_distance real(wp) :: alt_dist real(wp) :: distance(nspin) end function shortest_distance - subroutine eigsort4(lab,ew,u) + subroutine eigsort4(lab,u,ew) use xtb_mctc_accuracy, only : sp implicit none - integer :: ii,k, j, i - real(sp) :: pp, hilf - integer :: lab - real(sp) :: ew(lab) - real(sp) :: u(lab,lab) + integer, intent(in) :: lab + real(sp), intent(inout) :: u(lab,lab) + real(sp), intent(inout) :: ew(lab) end subroutine eigsort4 end interface @@ -486,9 +484,9 @@ subroutine eigsort4(lab,u,ew) integer :: ii,k, j, i real(sp) :: pp, hilf - integer, intent(in) :: lab - real(sp), intent(inout) :: ew(lab) + integer, intent(in) :: lab real(sp), intent(inout) :: u(lab,lab) + real(sp), intent(inout) :: ew(lab) do ii = 2, lab i = ii - 1