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Fixed: calculate_vxc_atom dereferences disassociated pointer (#1271) (#…
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…1277)
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@juerghutter
juerghutter committed Jan 4, 2021
1 parent 9b830ad commit c849e1f
Showing 1 changed file with 10 additions and 2 deletions.
12 changes: 10 additions & 2 deletions src/qs_vxc_atom.F
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Original file line number Diff line number Diff line change
Expand Up @@ -110,6 +110,7 @@ SUBROUTINE calculate_vxc_atom(qs_env, energy_only, exc1, gradient_atom_set, &
paw_atom, tau_f
REAL(dp) :: density_cut, exc_h, exc_s, gradient_cut, &
my_adiabatic_rescale_factor, tau_cut
REAL(dp), DIMENSION(1, 1) :: tau_d
REAL(dp), DIMENSION(:, :), POINTER :: rho_h, rho_nlcc, rho_s, weight
REAL(dp), DIMENSION(:, :, :), POINTER :: tau_h, tau_s, vtau_h, vtau_s, vxc_h, &
vxc_s
Expand Down Expand Up @@ -307,6 +308,8 @@ SUBROUTINE calculate_vxc_atom(qs_env, energy_only, exc1, gradient_atom_set, &
IF (tau_f) THEN
!compute tau on the grid all at once
CALL calc_tau_atom(tau_h, tau_s, rho_atom, my_kind_set(ikind), nspins)
ELSE
tau_d = 0.0_dp
END IF

DO ir = 1, nr
Expand All @@ -317,8 +320,13 @@ SUBROUTINE calculate_vxc_atom(qs_env, energy_only, exc1, gradient_atom_set, &
CALL calc_rho_nlcc(grid_atom, nspins, gradient_f, &
ir, rho_nlcc(:, 1), rho_h, rho_s, rho_nlcc(:, 2), drho_h, drho_s)
END IF
CALL fill_rho_set(rho_set_h, lsd, nspins, needs, rho_h, drho_h, tau_h(:, ir, :), na, ir)
CALL fill_rho_set(rho_set_s, lsd, nspins, needs, rho_s, drho_s, tau_s(:, ir, :), na, ir)
IF (tau_f) THEN
CALL fill_rho_set(rho_set_h, lsd, nspins, needs, rho_h, drho_h, tau_h(:, ir, :), na, ir)
CALL fill_rho_set(rho_set_s, lsd, nspins, needs, rho_s, drho_s, tau_s(:, ir, :), na, ir)
ELSE
CALL fill_rho_set(rho_set_h, lsd, nspins, needs, rho_h, drho_h, tau_d, na, ir)
CALL fill_rho_set(rho_set_s, lsd, nspins, needs, rho_s, drho_s, tau_d, na, ir)
END IF
END DO

!-------------------!
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