From bdd333a28a8096c2254ce3eb9525451591c529fc Mon Sep 17 00:00:00 2001 From: Frederick Stein <43850145+fstein93@users.noreply.github.com> Date: Thu, 2 Jul 2026 13:47:51 +0200 Subject: [PATCH] Revert "Libxc: Preserve aliases when registering XC functional sections (#5510)" This reverts commit 6bd99e96c6922bcf7b31d22cfeda28d5d4451c94. --- src/xc/xc_libxc.F | 12 +++++++----- 1 file changed, 7 insertions(+), 5 deletions(-) diff --git a/src/xc/xc_libxc.F b/src/xc/xc_libxc.F index 6f2c82a1d9..673c4431cb 100644 --- a/src/xc/xc_libxc.F +++ b/src/xc/xc_libxc.F @@ -58,11 +58,13 @@ MODULE xc_libxc xc_f03_func_init, & xc_f03_func_end, & xc_f03_func_info_t, & + xc_f03_functional_get_name, & xc_f03_func_get_info, & xc_f03_func_info_get_family, & xc_f03_func_info_get_kind, & xc_f03_func_info_get_n_ext_params, & xc_f03_func_info_get_name, & + xc_f03_available_functional_numbers, & xc_f03_available_functional_names, & xc_f03_maximum_name_length, & xc_f03_number_of_functionals, & @@ -213,7 +215,7 @@ CONTAINS REAL(KIND=C_DOUBLE) :: default_val CHARACTER(LEN=128) :: func_name, param_name, param_descr, description CHARACTER(LEN=2*default_string_length) :: warning - CHARACTER(LEN=:), DIMENSION(:), ALLOCATABLE :: func_names + INTEGER(KIND=C_INT), DIMENSION(:), ALLOCATABLE :: func_ids TYPE(xc_f03_func_t) :: xc_func TYPE(xc_f03_func_info_t) :: xc_info @@ -225,20 +227,20 @@ CONTAINS no_func = xc_f03_number_of_functionals() len_name = xc_f03_maximum_name_length() - ALLOCATE (CHARACTER(LEN=len_name) :: func_names(no_func)) + ALLOCATE (func_ids(no_func)) - CALL xc_f03_available_functional_names(func_names) + CALL xc_f03_available_functional_numbers(func_ids) DO ii = 1, no_func - func_name = func_names(ii) - func_id = xc_libxc_wrap_functional_get_number(func_name) + func_id = func_ids(ii) !$OMP CRITICAL(libxc_init) CALL xc_f03_func_init(xc_func, func_id, XC_UNPOLARIZED) xc_info = xc_f03_func_get_info(xc_func) !$OMP END CRITICAL(libxc_init) !$OMP BARRIER + func_name = xc_f03_functional_get_name(func_id) description = xc_f03_func_info_get_name(xc_info) n_param = xc_f03_func_info_get_n_ext_params(xc_info)