diff options
Diffstat (limited to 'sci-libs/bigdft/files/bigdft-1.6-tuto.1-gcc-4.6.patch')
-rw-r--r-- | sci-libs/bigdft/files/bigdft-1.6-tuto.1-gcc-4.6.patch | 67 |
1 files changed, 0 insertions, 67 deletions
diff --git a/sci-libs/bigdft/files/bigdft-1.6-tuto.1-gcc-4.6.patch b/sci-libs/bigdft/files/bigdft-1.6-tuto.1-gcc-4.6.patch deleted file mode 100644 index e89da2546..000000000 --- a/sci-libs/bigdft/files/bigdft-1.6-tuto.1-gcc-4.6.patch +++ /dev/null @@ -1,67 +0,0 @@ -diff -Naurp bigdft-1.6-tuto.1.orig/src/art/art_lanczos.f90 bigdft-1.6-tuto.1/src/art/art_lanczos.f90 ---- bigdft-1.6-tuto.1.orig/src/art/art_lanczos.f90 2011-10-17 08:46:50.000000000 +0000 -+++ bigdft-1.6-tuto.1/src/art/art_lanczos.f90 2012-06-22 13:03:49.000000000 +0000 -@@ -80,11 +80,30 @@ subroutine lanczos( maxvec, new_projecti - integer :: i_min - real(kind=8) :: e_min - !_______________________ -+ -+ interface -+ !> ART center -+ !! @author -+ !! Written by EM 2010, see ~/AUTHORS -+ !! It places the center of mass of a 3D vector at (0,0,0). -+ subroutine center( vector, vecsize ) -+ -+ use defs, only : natoms, constr -+ use bigdft_forces, only : in_system -+ implicit none -+ -+ !Arguments -+ integer, intent(in) :: vecsize -+ real(kind=8), dimension(vecsize), intent(inout), target :: vector -+ -+ end subroutine center -+ end interface -+ - newpos = 0.0d0 - diag = 0.0d0 - offdiag = 0.0d0 - lanc = 0.0d0 -- -+ - boxl = box * scala - ! We now take the current position as the - ! reference point and will make a displacement -diff -Naurp bigdft-1.6-tuto.1.orig/src/art/calcfo_sw.f90 bigdft-1.6-tuto.1/src/art/calcfo_sw.f90 ---- bigdft-1.6-tuto.1.orig/src/art/calcfo_sw.f90 2011-10-17 08:46:50.000000000 +0000 -+++ bigdft-1.6-tuto.1/src/art/calcfo_sw.f90 2012-06-22 12:58:35.000000000 +0000 -@@ -475,6 +475,28 @@ function diff_square_force_one(P,numnei, - integer :: trash_evalf - real(8), dimension(3*natoms,configs_to_fit) :: force_tempo,tmp_force - -+interface -+! subroutine to compute forces of one atom -+subroutine SWcalczone(nat,posa,boxl,tmp_force, this_atom,numnei,nei) -+ -+ -+ use SWpotential -+ use defs, only : boundary,maxnei,iproc,MPI_COMM_WORLD -+ -+ implicit none -+ -+ integer, intent(in) :: nat -+ real(kind=8), intent(in), dimension(3*nat) :: posa -+ real(kind=8), dimension(3), intent(inout) :: boxl -+ integer, intent(in) :: this_atom -+ real(8), intent(out), dimension(3*nat), target:: tmp_force -+ -+ -+ integer, dimension(nat),intent(in) :: numnei -+ integer, dimension(nat,maxnei),intent(in) :: nei -+end subroutine SWcalczone -+end interface -+ - trash_evalf = 0 - my_counter = 0 - force_tempo = force_work_fit |