diff options
Diffstat (limited to 'var/spack/repos/builtin/packages/cp2k/backport_avoid_null_2022.x.patch')
| -rw-r--r-- | var/spack/repos/builtin/packages/cp2k/backport_avoid_null_2022.x.patch | 21 |
1 files changed, 21 insertions, 0 deletions
diff --git a/var/spack/repos/builtin/packages/cp2k/backport_avoid_null_2022.x.patch b/var/spack/repos/builtin/packages/cp2k/backport_avoid_null_2022.x.patch new file mode 100644 index 0000000000..ecd3db979c --- /dev/null +++ b/var/spack/repos/builtin/packages/cp2k/backport_avoid_null_2022.x.patch @@ -0,0 +1,21 @@ +diff -Naru a/src/qs_kpp1_env_methods.F b/src/qs_kpp1_env_methods.F +--- a/src/qs_kpp1_env_methods.F 2022-10-03 01:14:25.720416300 +0530 ++++ b/src/qs_kpp1_env_methods.F 2023-06-14 02:33:05.205287205 +0530 +@@ -214,7 +214,6 @@ + output_unit + LOGICAL :: gapw, gapw_xc, lsd, my_calc_forces + REAL(KIND=dp) :: alpha, energy_hartree, energy_hartree_1c +- REAL(KIND=dp), DIMENSION(:, :, :, :), POINTER :: vxg + TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set + TYPE(cp_logger_type), POINTER :: logger + TYPE(cp_para_env_type), POINTER :: para_env +@@ -373,7 +372,8 @@ + + CALL xc_calc_2nd_deriv(v_xc, v_xc_tau, p_env%kpp1_env%deriv_set, p_env%kpp1_env%rho_set, & + rho1_r_pw, rho1_g_pw, tau1_r_pw, auxbas_pw_pool, xc_section, .FALSE., & +- NULL(vxg), lsd_singlets, do_excitations, do_triplet, do_tddft, & ++ lsd_singlets=lsd_singlets, do_excitations=do_excitations, & ++ do_triplet=do_triplet, do_tddft=do_tddft, & + compute_virial=calc_virial, virial_xc=virial) + + DO ispin = 1, nspins |