Drop toolchain patch for tblite

- No evidence shows these patches actually affect the tblite code path, and calculation settings should not be controlled through environment variables.
- Spack recipe doesn't contain them, needs to keep dependency behavior consistent.

tools/toolchain/scripts/stage8/dftd4-4.2.0-gradient-fixes.patch

@@ -1,574 +0,0 @@
-diff --git a/src/dftd4/cutoff.f90 b/src/dftd4/cutoff.f90
-index 86a856b..40f299f 100644
---- a/src/dftd4/cutoff.f90
-+++ b/src/dftd4/cutoff.f90
-@@ -20,7 +20,7 @@ module dftd4_cutoff
-    implicit none
-    private
-
--   public :: realspace_cutoff, get_lattice_points, smooth_cutoff
-+   public :: realspace_cutoff, get_lattice_points, smooth_cutoff, apply_smooth_width_env
-
-
-    !> Coordination number cutoff
-@@ -53,7 +53,7 @@ module dftd4_cutoff
-       real(wp) :: disp3 = disp3_default
-
-       !> Width of smooth two-body interaction cutoff
--      real(wp) :: width2 = 0.0_wp
-+      real(wp) :: width2 = 0.05_wp
-
-       !> Width of smooth three-body interaction cutoff
-       real(wp) :: width3 = 0.0_wp
-@@ -70,6 +70,46 @@ module dftd4_cutoff
- contains
-
-
-+subroutine apply_smooth_width_env(cutoff)
-+
-+   type(realspace_cutoff), intent(inout) :: cutoff
-+
-+   call get_smooth_width("DFTD4_DISP2_SMOOTH_WIDTH", "TBLITE_D4_DISP2_SMOOTH_WIDTH", &
-+      & cutoff%disp2, cutoff%width2)
-+   call get_smooth_width("DFTD4_DISP3_SMOOTH_WIDTH", "TBLITE_D4_DISP3_SMOOTH_WIDTH", &
-+      & cutoff%disp3, cutoff%width3)
-+
-+end subroutine apply_smooth_width_env
-+
-+
-+subroutine get_smooth_width(env1, env2, cutoff, width)
-+
-+   character(len=*), intent(in) :: env1, env2
-+   real(wp), intent(in) :: cutoff
-+   real(wp), intent(inout) :: width
-+
-+   character(len=64) :: env
-+   integer :: stat, io
-+   real(wp) :: env_width
-+
-+   call get_environment_variable(env1, env, status=stat)
-+   if (stat /= 0 .or. len_trim(env) == 0) then
-+      call get_environment_variable(env2, env, status=stat)
-+   end if
-+   if (stat == 0 .and. len_trim(env) > 0) then
-+      read(env, *, iostat=io) env_width
-+      if (io == 0) then
-+         if (env_width > 0.0_wp .and. env_width < cutoff) then
-+            width = env_width
-+         else
-+            width = 0.0_wp
-+         end if
-+      end if
-+   end if
-+
-+end subroutine get_smooth_width
-+
-+
- !> Smooth polynomial switch for realspace cutoffs
- pure subroutine smooth_cutoff(r, cutoff, width, sw, dswdr)
-
-diff --git a/src/dftd4/damping/atm.f90 b/src/dftd4/damping/atm.f90
-index c6162c9..3f4f46a 100644
---- a/src/dftd4/damping/atm.f90
-+++ b/src/dftd4/damping/atm.f90
-@@ -145,23 +145,16 @@ subroutine get_atm_dispersion_energy(mol, trans, cutoff, width, s9, a1, a2, alp,
-    real(wp) :: r0ij, r0jk, r0ik, r0, r1, r2, r3, r5, rr, fdmp, ang
-    real(wp) :: cutoff2, c9, dE, alp3, swij, swjk, swik, dswdr, sw
-
--   ! Thread-private arrays for reduction
--   ! Set to 0 explicitly as the shared variants are potentially non-zero (inout)
--   real(wp), allocatable :: energy_local(:)
-
-    cutoff2 = cutoff*cutoff
-    alp3 = alp / 3.0_wp
-
--   !$omp parallel default(none) &
-+   !$omp parallel do schedule(dynamic) default(none) reduction(+:energy) &
-    !$omp shared(mol, trans, c6, s9, a1, a2, alp3, r4r2, cutoff2, cutoff, width) &
-    !$omp private(iat, jat, kat, izp, jzp, kzp, jtr, ktr, vij, vjk, vik, &
-    !$omp& r2ij, r2jk, r2ik, rij, rjk, rik, c6ij, c6jk, c6ik, triple, &
-    !$omp& r0ij, r0jk, r0ik, r0, r1, r2, r3, r5, rr, fdmp, ang, c9, dE, &
--   !$omp& swij, swjk, swik, dswdr, sw) &
--   !$omp shared(energy) &
--   !$omp private(energy_local)
--   allocate(energy_local(size(energy, 1)), source=0.0_wp)
--   !$omp do schedule(dynamic)
-+   !$omp& swij, swjk, swik, dswdr, sw)
-    do iat = 1, mol%nat
-       izp = mol%id(iat)
-       do jat = 1, iat
-@@ -212,20 +205,15 @@ subroutine get_atm_dispersion_energy(mol, trans, cutoff, width, s9, a1, a2, alp,
-                   rr = ang*fdmp
-
-                   dE = rr * c9 * triple * third * sw
--                  energy_local(iat) = energy_local(iat) - dE
--                  energy_local(jat) = energy_local(jat) - dE
--                  energy_local(kat) = energy_local(kat) - dE
-+                  energy(iat) = energy(iat) - dE
-+                  energy(jat) = energy(jat) - dE
-+                  energy(kat) = energy(kat) - dE
-                end do
-             end do
-          end do
-       end do
-    end do
--   !$omp end do
--   !$omp critical (get_atm_dispersion_energy_)
--   energy(:) = energy(:) + energy_local(:)
--   !$omp end critical (get_atm_dispersion_energy_)
--   deallocate(energy_local)
--   !$omp end parallel
-+   !$omp end parallel do
-
- end subroutine get_atm_dispersion_energy
-
-@@ -293,34 +281,19 @@ subroutine get_atm_dispersion_derivs(mol, trans, cutoff, width, s9, a1, a2, alp,
-    real(wp) :: dGij(3), dGjk(3), dGik(3), dS(3, 3)
-    real(wp) :: swij, swjk, swik, dswijdr, dswjkdr, dswikdr, sw
-
--   ! Thread-private arrays for reduction
--   ! Set to 0 explicitly as the shared variants are potentially non-zero (inout)
--   real(wp), allocatable :: energy_local(:)
--   real(wp), allocatable :: dEdcn_local(:)
--   real(wp), allocatable :: dEdq_local(:)
--   real(wp), allocatable :: gradient_local(:, :)
--   real(wp), allocatable :: sigma_local(:, :)
-
-    cutoff2 = cutoff*cutoff
-    alp3 = alp / 3.0_wp
-
--   !$omp parallel default(none) &
-+   !$omp parallel do schedule(dynamic) default(none) &
-+   !$omp reduction(+:energy, gradient, sigma, dEdcn, dEdq) &
-    !$omp shared(mol, trans, c6, s9, a1, a2, alp, alp3, r4r2, cutoff2, &
-    !$omp& cutoff, width, dc6dcn, dc6dq) &
-    !$omp private(iat, jat, kat, izp, jzp, kzp, jtr, ktr, vij, vjk, vik, &
-    !$omp& r2ij, r2jk, r2ik, rij, rjk, rik, c6ij, c6jk, c6ik, triple, &
-    !$omp& r0ij, r0jk, r0ik, r0, r1, r2, r3, r5, rr, fdmp, dfdmp, ang, dang, &
-    !$omp& c9, dE, dE0, dE_third, dGij, dGjk, dGik, dS, swij, swjk, swik, &
--   !$omp& dswijdr, dswjkdr, dswikdr, sw) &
--   !$omp shared(energy, gradient, sigma, dEdcn, dEdq) &
--   !$omp private(energy_local, gradient_local, sigma_local, dEdcn_local, &
--   !$omp& dEdq_local)
--   allocate(energy_local(size(energy, 1)), source=0.0_wp)
--   allocate(dEdcn_local(size(dEdcn, 1)), source=0.0_wp)
--   allocate(dEdq_local(size(dEdq, 1)), source=0.0_wp)
--   allocate(gradient_local(size(gradient, 1), size(gradient, 2)), source=0.0_wp)
--   allocate(sigma_local(size(sigma, 1), size(sigma, 2)), source=0.0_wp)
--   !$omp do schedule(dynamic)
-+   !$omp& dswijdr, dswjkdr, dswikdr, sw)
-    do iat = 1, mol%nat
-       izp = mol%id(iat)
-       do jat = 1, iat
-@@ -399,55 +372,42 @@ subroutine get_atm_dispersion_derivs(mol, trans, cutoff, width, s9, a1, a2, alp,
-
-                   dE = dE0 * triple * sw
-                   dE_third = dE * third
--                  energy_local(iat) = energy_local(iat) - dE_third
--                  energy_local(jat) = energy_local(jat) - dE_third
--                  energy_local(kat) = energy_local(kat) - dE_third
-+                  energy(iat) = energy(iat) - dE_third
-+                  energy(jat) = energy(jat) - dE_third
-+                  energy(kat) = energy(kat) - dE_third
-
--                  gradient_local(:, iat) = gradient_local(:, iat) &
-+                  gradient(:, iat) = gradient(:, iat) &
-                      & - (dGij + dGik) * triple
--                  gradient_local(:, jat) = gradient_local(:, jat) &
-+                  gradient(:, jat) = gradient(:, jat) &
-                      & + (dGij - dGjk) * triple
--                  gradient_local(:, kat) = gradient_local(:, kat) &
-+                  gradient(:, kat) = gradient(:, kat) &
-                      & + (dGik + dGjk) * triple
-
-                   dS(:, :) = spread(dGij, 1, 3) * spread(vij, 2, 3)&
-                      & + spread(dGik, 1, 3) * spread(vik, 2, 3)&
-                      & + spread(dGjk, 1, 3) * spread(vjk, 2, 3)
-
--                  sigma_local(:, :) = sigma_local + dS * triple
-+                  sigma(:, :) = sigma(:, :) + dS * triple
-
--                  dEdcn_local(iat) = dEdcn_local(iat) - dE * 0.5_wp &
-+                  dEdcn(iat) = dEdcn(iat) - dE * 0.5_wp &
-                      & * (dc6dcn(iat, jat) / c6ij + dc6dcn(iat, kat) / c6ik)
--                  dEdcn_local(jat) = dEdcn_local(jat) - dE * 0.5_wp &
-+                  dEdcn(jat) = dEdcn(jat) - dE * 0.5_wp &
-                      & * (dc6dcn(jat, iat) / c6ij + dc6dcn(jat, kat) / c6jk)
--                  dEdcn_local(kat) = dEdcn_local(kat) - dE * 0.5_wp &
-+                  dEdcn(kat) = dEdcn(kat) - dE * 0.5_wp &
-                      & * (dc6dcn(kat, iat) / c6ik + dc6dcn(kat, jat) / c6jk)
-
--                  dEdq_local(iat) = dEdq_local(iat) - dE * 0.5_wp &
-+                  dEdq(iat) = dEdq(iat) - dE * 0.5_wp &
-                      & * (dc6dq(iat, jat) / c6ij + dc6dq(iat, kat) / c6ik)
--                  dEdq_local(jat) = dEdq_local(jat) - dE * 0.5_wp &
-+                  dEdq(jat) = dEdq(jat) - dE * 0.5_wp &
-                      & * (dc6dq(jat, iat) / c6ij + dc6dq(jat, kat) / c6jk)
--                  dEdq_local(kat) = dEdq_local(kat) - dE * 0.5_wp &
-+                  dEdq(kat) = dEdq(kat) - dE * 0.5_wp &
-                      & * (dc6dq(kat, iat) / c6ik + dc6dq(kat, jat) / c6jk)
-                end do
-             end do
-          end do
-       end do
-    end do
--   !$omp end do
--   !$omp critical (get_atm_dispersion_derivs_)
--   energy(:) = energy(:) + energy_local(:)
--   dEdcn(:) = dEdcn(:) + dEdcn_local(:)
--   dEdq(:) = dEdq(:) + dEdq_local(:)
--   gradient(:, :) = gradient(:, :) + gradient_local(:, :)
--   sigma(:, :) = sigma(:, :) + sigma_local(:, :)
--   !$omp end critical (get_atm_dispersion_derivs_)
--   deallocate(energy_local)
--   deallocate(dEdcn_local)
--   deallocate(dEdq_local)
--   deallocate(gradient_local)
--   deallocate(sigma_local)
--   !$omp end parallel
-+   !$omp end parallel do
-
- end subroutine get_atm_dispersion_derivs
-
-diff --git a/src/dftd4/damping/rational.f90 b/src/dftd4/damping/rational.f90
-index 9d359c9..87e8f6b 100644
---- a/src/dftd4/damping/rational.f90
-+++ b/src/dftd4/damping/rational.f90
-@@ -152,20 +152,13 @@ subroutine get_dispersion_energy(self, mol, trans, cutoff, width, r4r2, c6, ener
-    real(wp) :: vec(3), r2, r, cutoff2, r0ij, rrij, c6ij, t6, t8, edisp, dE
-    real(wp) :: sw, dswdr
-
--   ! Thread-private array for reduction
--   ! Set to 0 explicitly as the shared variants are potentially non-zero (inout)
--   real(wp), allocatable :: energy_local(:)
-
-    cutoff2 = cutoff*cutoff
-
--   !$omp parallel default(none) &
-+   !$omp parallel do schedule(runtime) default(none) reduction(+:energy) &
-    !$omp shared(mol, self, c6, trans, cutoff2, cutoff, width, r4r2) &
-    !$omp private(iat, jat, izp, jzp, jtr, vec, r2, r0ij, rrij, c6ij, &
--   !$omp& t6, t8, edisp, dE, r, sw, dswdr) &
--   !$omp shared(energy) &
--   !$omp private(energy_local)
--   allocate(energy_local(size(energy, 1)), source=0.0_wp)
--   !$omp do schedule(runtime)
-+   !$omp& t6, t8, edisp, dE, r, sw, dswdr)
-    do iat = 1, mol%nat
-       izp = mol%id(iat)
-       do jat = 1, iat
-@@ -188,19 +181,14 @@ subroutine get_dispersion_energy(self, mol, trans, cutoff, width, r4r2, c6, ener
-
-             dE = -c6ij*edisp * 0.5_wp
-
--            energy_local(iat) = energy_local(iat) + dE
-+            energy(iat) = energy(iat) + dE
-             if (iat /= jat) then
--               energy_local(jat) = energy_local(jat) + dE
-+               energy(jat) = energy(jat) + dE
-             end if
-          end do
-       end do
-    end do
--   !$omp end do
--   !$omp critical (get_dispersion_energy_)
--   energy(:) = energy(:) + energy_local(:)
--   !$omp end critical (get_dispersion_energy_)
--   deallocate(energy_local)
--   !$omp end parallel
-+   !$omp end parallel do
-
- end subroutine get_dispersion_energy
-
-@@ -256,29 +244,14 @@ subroutine get_dispersion_derivs(self, mol, trans, cutoff, width, r4r2, c6, dc6d
-    real(wp) :: edisp0, gdisp0, edisp, gdisp, sw, dswdr
-    real(wp) :: dE, dG(3), dS(3, 3)
-
--   ! Thread-private arrays for reduction
--   ! Set to 0 explicitly as the shared variants are potentially non-zero (inout)
--   real(wp), allocatable :: energy_local(:)
--   real(wp), allocatable :: dEdcn_local(:)
--   real(wp), allocatable :: dEdq_local(:)
--   real(wp), allocatable :: gradient_local(:, :)
--   real(wp), allocatable :: sigma_local(:, :)
-
-    cutoff2 = cutoff*cutoff
-
--   !$omp parallel default(none) &
-+   !$omp parallel do schedule(runtime) default(none) &
-+   !$omp reduction(+:energy, gradient, sigma, dEdcn, dEdq) &
-    !$omp shared(mol, self, c6, dc6dcn, dc6dq, trans, cutoff2, cutoff, width, r4r2) &
-    !$omp private(iat, jat, izp, jzp, jtr, vec, r2, r0ij, rrij, c6ij, t6, t8, &
--   !$omp& d6, d8, edisp0, gdisp0, edisp, gdisp, dE, dG, dS, r, sw, dswdr) &
--   !$omp shared(energy, gradient, sigma, dEdcn, dEdq) &
--   !$omp private(energy_local, gradient_local, sigma_local, dEdcn_local, &
--   !$omp& dEdq_local)
--   allocate(energy_local(size(energy, 1)), source=0.0_wp)
--   allocate(dEdcn_local(size(dEdcn, 1)), source=0.0_wp)
--   allocate(dEdq_local(size(dEdq, 1)), source=0.0_wp)
--   allocate(gradient_local(size(gradient, 1), size(gradient, 2)), source=0.0_wp)
--   allocate(sigma_local(size(sigma, 1), size(sigma, 2)), source=0.0_wp)
--   !$omp do schedule(runtime)
-+   !$omp& d6, d8, edisp0, gdisp0, edisp, gdisp, dE, dG, dS, r, sw, dswdr)
-    do iat = 1, mol%nat
-       izp = mol%id(iat)
-       do jat = 1, iat
-@@ -310,35 +283,22 @@ subroutine get_dispersion_derivs(self, mol, trans, cutoff, width, r4r2, c6, dc6d
-             dG(:) = -c6ij*gdisp*vec
-             dS(:, :) = spread(dG, 1, 3) * spread(vec, 2, 3) * 0.5_wp
-
--            energy_local(iat) = energy_local(iat) + dE
--            dEdcn_local(iat) = dEdcn_local(iat) - dc6dcn(iat, jat) * edisp
--            dEdq_local(iat) = dEdq_local(iat) - dc6dq(iat, jat) * edisp
--            sigma_local(:, :) = sigma_local + dS
-+            energy(iat) = energy(iat) + dE
-+            dEdcn(iat) = dEdcn(iat) - dc6dcn(iat, jat) * edisp
-+            dEdq(iat) = dEdq(iat) - dc6dq(iat, jat) * edisp
-+            sigma(:, :) = sigma(:, :) + dS
-             if (iat /= jat) then
--               energy_local(jat) = energy_local(jat) + dE
--               dEdcn_local(jat) = dEdcn_local(jat) - dc6dcn(jat, iat) * edisp
--               dEdq_local(jat) = dEdq_local(jat) - dc6dq(jat, iat) * edisp
--               gradient_local(:, iat) = gradient_local(:, iat) + dG
--               gradient_local(:, jat) = gradient_local(:, jat) - dG
--               sigma_local(:, :) = sigma_local + dS
-+               energy(jat) = energy(jat) + dE
-+               dEdcn(jat) = dEdcn(jat) - dc6dcn(jat, iat) * edisp
-+               dEdq(jat) = dEdq(jat) - dc6dq(jat, iat) * edisp
-+               gradient(:, iat) = gradient(:, iat) + dG
-+               gradient(:, jat) = gradient(:, jat) - dG
-+               sigma(:, :) = sigma(:, :) + dS
-             end if
-          end do
-       end do
-    end do
--   !$omp end do
--   !$omp critical (get_dispersion_derivs_)
--   energy(:) = energy(:) + energy_local(:)
--   dEdcn(:) = dEdcn(:) + dEdcn_local(:)
--   dEdq(:) = dEdq(:) + dEdq_local(:)
--   gradient(:, :) = gradient(:, :) + gradient_local(:, :)
--   sigma(:, :) = sigma(:, :) + sigma_local(:, :)
--   !$omp end critical (get_dispersion_derivs_)
--   deallocate(energy_local)
--   deallocate(dEdcn_local)
--   deallocate(dEdq_local)
--   deallocate(gradient_local)
--   deallocate(sigma_local)
--   !$omp end parallel
-+   !$omp end parallel do
-
- end subroutine get_dispersion_derivs
-
-@@ -429,21 +389,14 @@ subroutine get_pairwise_dispersion2(self, mol, trans, cutoff, width, r4r2, c6, e
-    real(wp) :: vec(3), r2, r, cutoff2, r0ij, rrij, c6ij, t6, t8, edisp, dE
-    real(wp) :: sw, dswdr
-
--   ! Thread-private array for reduction
--   ! Set to 0 explicitly as the shared variants are potentially non-zero (inout)
--   real(wp), allocatable :: energy_local(:, :)
-
-    if (abs(self%s6) < epsilon(1.0_wp) .and. abs(self%s8) < epsilon(1.0_wp)) return
-    cutoff2 = cutoff*cutoff
-
--   !$omp parallel default(none) &
-+   !$omp parallel do schedule(runtime) default(none) reduction(+:energy) &
-    !$omp shared(mol, self, c6, trans, cutoff2, cutoff, width, r4r2) &
-    !$omp private(iat, jat, izp, jzp, jtr, vec, r2, r0ij, rrij, c6ij, &
--   !$omp& t6, t8, edisp, dE, r, sw, dswdr) &
--   !$omp shared(energy) &
--   !$omp private(energy_local)
--   allocate(energy_local(size(energy, 1), size(energy, 2)), source=0.0_wp)
--   !$omp do schedule(runtime)
-+   !$omp& t6, t8, edisp, dE, r, sw, dswdr)
-    do iat = 1, mol%nat
-       izp = mol%id(iat)
-       do jat = 1, iat
-@@ -466,19 +419,14 @@ subroutine get_pairwise_dispersion2(self, mol, trans, cutoff, width, r4r2, c6, e
-
-             dE = -c6ij*edisp * 0.5_wp
-
--            energy_local(jat, iat) = energy_local(jat, iat) + dE
-+            energy(jat, iat) = energy(jat, iat) + dE
-             if (iat /= jat) then
--               energy_local(iat, jat) = energy_local(iat, jat) + dE
-+               energy(iat, jat) = energy(iat, jat) + dE
-             end if
-          end do
-       end do
-    end do
--   !$omp end do
--   !$omp critical (get_pairwise_dispersion2_)
--   energy(:, :) = energy(:, :) + energy_local(:, :)
--   !$omp end critical (get_pairwise_dispersion2_)
--   deallocate(energy_local)
--   !$omp end parallel
-+   !$omp end parallel do
-
- end subroutine get_pairwise_dispersion2
-
-@@ -517,24 +465,17 @@ subroutine get_pairwise_dispersion3(self, mol, trans, cutoff, width, r4r2, c6, e
-    real(wp) :: r0ij, r0jk, r0ik, r0, r1, r2, r3, r5, rr, fdmp, ang
-    real(wp) :: cutoff2, c9, dE, alp3, swij, swjk, swik, dswdr, sw
-
--   ! Thread-private arrays for reduction
--   ! Set to 0 explicitly as the shared variants are potentially non-zero (inout)
--   real(wp), allocatable :: energy_local(:, :)
-
-    if (abs(self%s9) < epsilon(1.0_wp)) return
-    cutoff2 = cutoff*cutoff
-    alp3 = self%alp / 3.0_wp
-
--   !$omp parallel default(none) &
-+   !$omp parallel do schedule(runtime) default(none) reduction(+:energy) &
-    !$omp shared(mol, trans, c6, r4r2, cutoff2, cutoff, width, alp3, self) &
-    !$omp private(iat, jat, kat, izp, jzp, kzp, jtr, ktr, vij, vjk, vik, &
-    !$omp& r2ij, r2jk, r2ik, rij, rjk, rik, c6ij, c6jk, c6ik, triple, &
-    !$omp& r0ij, r0jk, r0ik, r0, r1, r2, r3, r5, rr, fdmp, ang, c9, dE, &
--   !$omp& swij, swjk, swik, dswdr, sw) &
--   !$omp shared(energy) &
--   !$omp private(energy_local)
--   allocate(energy_local(size(energy, 1), size(energy, 2)), source=0.0_wp)
--   !$omp do schedule(runtime)
-+   !$omp& swij, swjk, swik, dswdr, sw)
-    do iat = 1, mol%nat
-       izp = mol%id(iat)
-       do jat = 1, iat
-@@ -585,23 +526,18 @@ subroutine get_pairwise_dispersion3(self, mol, trans, cutoff, width, r4r2, c6, e
-                   rr = ang*fdmp
-
-                   dE = rr * c9 * triple * sixth * sw
--                  energy_local(jat, iat) = energy_local(jat, iat) - dE
--                  energy_local(kat, iat) = energy_local(kat, iat) - dE
--                  energy_local(iat, jat) = energy_local(iat, jat) - dE
--                  energy_local(kat, jat) = energy_local(kat, jat) - dE
--                  energy_local(iat, kat) = energy_local(iat, kat) - dE
--                  energy_local(jat, kat) = energy_local(jat, kat) - dE
-+                  energy(jat, iat) = energy(jat, iat) - dE
-+                  energy(kat, iat) = energy(kat, iat) - dE
-+                  energy(iat, jat) = energy(iat, jat) - dE
-+                  energy(kat, jat) = energy(kat, jat) - dE
-+                  energy(iat, kat) = energy(iat, kat) - dE
-+                  energy(jat, kat) = energy(jat, kat) - dE
-                end do
-             end do
-          end do
-       end do
-    end do
--   !$omp end do
--   !$omp critical (get_pairwise_dispersion3_)
--   energy(:, :) = energy(:, :) + energy_local(:, :)
--   !$omp end critical (get_pairwise_dispersion3_)
--   deallocate(energy_local)
--   !$omp end parallel
-+   !$omp end parallel do
-
- end subroutine get_pairwise_dispersion3
-
-diff --git a/src/dftd4/disp.f90 b/src/dftd4/disp.f90
-index 73253ce..8524cef 100644
---- a/src/dftd4/disp.f90
-+++ b/src/dftd4/disp.f90
-@@ -18,7 +18,7 @@
- module dftd4_disp
-    use, intrinsic :: iso_fortran_env, only : error_unit
-    use dftd4_blas, only : d4_gemv
--   use dftd4_cutoff, only : realspace_cutoff, get_lattice_points
-+   use dftd4_cutoff, only : realspace_cutoff, get_lattice_points, apply_smooth_width_env
-    use dftd4_damping, only : damping_param
-    use dftd4_data, only : get_covalent_rad
-    use dftd4_model, only : dispersion_model
-@@ -70,9 +70,12 @@ subroutine get_dispersion(mol, disp, param, cutoff, energy, gradient, sigma)
-    real(wp), allocatable :: dEdcn(:), dEdq(:), energies(:)
-    real(wp), allocatable :: lattr(:, :)
-    type(error_type), allocatable :: error
-+   type(realspace_cutoff) :: cutoff_eff
-
-    mref = maxval(disp%ref)
-    grad = present(gradient).or.present(sigma)
-+   cutoff_eff = cutoff
-+   call apply_smooth_width_env(cutoff_eff)
-
-    if (.not. allocated(disp%mchrg)) then
-       write(error_unit, '("[Error]:", 1x, a)') "Not supported for non-self-consistent D4 version"
-@@ -80,8 +83,8 @@ subroutine get_dispersion(mol, disp, param, cutoff, energy, gradient, sigma)
-    end if
-
-    allocate(cn(mol%nat))
--   call get_lattice_points(mol%periodic, mol%lattice, cutoff%cn, lattr)
--   call get_coordination_number(mol, lattr, cutoff%cn, disp%rcov, disp%en, cn)
-+   call get_lattice_points(mol%periodic, mol%lattice, cutoff_eff%cn, lattr)
-+   call get_coordination_number(mol, lattr, cutoff_eff%cn, disp%rcov, disp%en, cn)
-
-    allocate(q(mol%nat))
-    if (grad) allocate(dqdr(3, mol%nat, mol%nat), dqdL(3, 3, mol%nat))
-@@ -109,8 +112,8 @@ subroutine get_dispersion(mol, disp, param, cutoff, energy, gradient, sigma)
-       sigma(:, :) = 0.0_wp
-    end if
-
--   call get_lattice_points(mol%periodic, mol%lattice, cutoff%disp2, lattr)
--   call param%get_dispersion2(mol, lattr, cutoff%disp2, cutoff%width2, disp%r4r2, &
-+   call get_lattice_points(mol%periodic, mol%lattice, cutoff_eff%disp2, lattr)
-+   call param%get_dispersion2(mol, lattr, cutoff_eff%disp2, cutoff_eff%width2, disp%r4r2, &
-       & c6, dc6dcn, dc6dq, energies, dEdcn, dEdq, gradient, sigma)
-    if (grad) then
-       call d4_gemv(dqdr, dEdq, gradient, beta=1.0_wp)
-@@ -121,11 +124,11 @@ subroutine get_dispersion(mol, disp, param, cutoff, energy, gradient, sigma)
-    call disp%weight_references(mol, cn, q, gwvec, gwdcn, gwdq)
-    call disp%get_atomic_c6(mol, gwvec, gwdcn, gwdq, c6, dc6dcn, dc6dq)
-
--   call get_lattice_points(mol%periodic, mol%lattice, cutoff%disp3, lattr)
--   call param%get_dispersion3(mol, lattr, cutoff%disp3, cutoff%width3, disp%r4r2, &
-+   call get_lattice_points(mol%periodic, mol%lattice, cutoff_eff%disp3, lattr)
-+   call param%get_dispersion3(mol, lattr, cutoff_eff%disp3, cutoff_eff%width3, disp%r4r2, &
-       & c6, dc6dcn, dc6dq, energies, dEdcn, dEdq, gradient, sigma)
-    if (grad) then
--      call add_coordination_number_derivs(mol, lattr, cutoff%cn, &
-+      call add_coordination_number_derivs(mol, lattr, cutoff_eff%cn, &
-          & disp%rcov, disp%en, dEdcn, gradient, sigma)
-    end if
-
-@@ -213,6 +216,7 @@ subroutine get_pairwise_dispersion(mol, disp, param, cutoff, energy2, energy3)
-    integer :: mref
-    real(wp), allocatable :: cn(:), q(:), gwvec(:, :, :), c6(:, :), lattr(:, :)
-    type(error_type), allocatable :: error
-+   type(realspace_cutoff) :: cutoff_eff
-
-    if (.not. allocated(disp%mchrg)) then
-       write(error_unit, '("[Error]:", 1x, a)') "Not supported for non-self-consistent D4 version"
-@@ -220,10 +224,12 @@ subroutine get_pairwise_dispersion(mol, disp, param, cutoff, energy2, energy3)
-    end if
-
-    mref = maxval(disp%ref)
-+   cutoff_eff = cutoff
-+   call apply_smooth_width_env(cutoff_eff)
-
-    allocate(cn(mol%nat))
--   call get_lattice_points(mol%periodic, mol%lattice, cutoff%cn, lattr)
--   call get_coordination_number(mol, lattr, cutoff%cn, disp%rcov, disp%en, cn)
-+   call get_lattice_points(mol%periodic, mol%lattice, cutoff_eff%cn, lattr)
-+   call get_coordination_number(mol, lattr, cutoff_eff%cn, disp%rcov, disp%en, cn)
-
-    allocate(q(mol%nat))
-    call get_charges(disp%mchrg, mol, error, q)
-@@ -240,16 +246,16 @@ subroutine get_pairwise_dispersion(mol, disp, param, cutoff, energy2, energy3)
-
-    energy2(:, :) = 0.0_wp
-    energy3(:, :) = 0.0_wp
--   call get_lattice_points(mol%periodic, mol%lattice, cutoff%disp2, lattr)
--   call param%get_pairwise_dispersion2(mol, lattr, cutoff%disp2, cutoff%width2, &
-+   call get_lattice_points(mol%periodic, mol%lattice, cutoff_eff%disp2, lattr)
-+   call param%get_pairwise_dispersion2(mol, lattr, cutoff_eff%disp2, cutoff_eff%width2, &
-       & disp%r4r2, c6, energy2)
-
-    q(:) = 0.0_wp
-    call disp%weight_references(mol, cn, q, gwvec)
-    call disp%get_atomic_c6(mol, gwvec, c6=c6)
-
--   call get_lattice_points(mol%periodic, mol%lattice, cutoff%disp3, lattr)
--   call param%get_pairwise_dispersion3(mol, lattr, cutoff%disp3, cutoff%width3, &
-+   call get_lattice_points(mol%periodic, mol%lattice, cutoff_eff%disp3, lattr)
-+   call param%get_pairwise_dispersion3(mol, lattr, cutoff_eff%disp3, cutoff_eff%width3, &
-       & disp%r4r2, c6, energy3)
-
- end subroutine get_pairwise_dispersion

tools/toolchain/scripts/stage8/install_tblite.sh

@@ -36,12 +36,6 @@ case "$with_tblite" in
       [ -d tblite-${tblite_ver} ] && rm -rf tblite-${tblite_ver}
       tar -xJf tblite-${tblite_ver}.tar.xz
       cd tblite-${tblite_ver}
-
-      patch -l -d subprojects/s-dftd3 -p1 < "${SCRIPT_DIR}/stage8/simple-dftd3-${tblite_sdftd3_ver}-gradient-fixes.patch" \
-        > simple_dftd3_gradient_fixes.patch.log 2>&1 || tail_excerpt simple_dftd3_gradient_fixes.patch.log
-      patch -l -d subprojects/dftd4 -p1 < "${SCRIPT_DIR}/stage8/dftd4-${tblite_dftd4_ver}-gradient-fixes.patch" \
-        > dftd4_gradient_fixes.patch.log 2>&1 || tail_excerpt dftd4_gradient_fixes.patch.log
-
       mkdir -p build && cd build
       cmake \
         -DCMAKE_INSTALL_PREFIX="${pkg_install_dir}" \
@@ -52,9 +46,7 @@ case "$with_tblite" in
         .. \
         > cmake.log 2>&1 || tail_excerpt cmake.log
       make install -j $(get_nprocs) > make.log 2>&1 || tail_excerpt make.log
-      write_checksums "${install_lock_file}" "${SCRIPT_DIR}/stage8/$(basename ${SCRIPT_NAME})" \
-        "${SCRIPT_DIR}/stage8/simple-dftd3-${tblite_sdftd3_ver}-gradient-fixes.patch" \
-        "${SCRIPT_DIR}/stage8/dftd4-${tblite_dftd4_ver}-gradient-fixes.patch"
+      write_checksums "${install_lock_file}" "${SCRIPT_DIR}/stage8/$(basename ${SCRIPT_NAME})"
       cd ..
     fi
     ;;