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Revert "Libxc: Preserve aliases when registering XC functional sections (#5510)"

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This reverts commit 6bd99e96c6.
This commit is contained in:
Frederick Stein 2026-07-02 13:47:51 +02:00 • committed by GitHub
parent 3a6a80ebfc
commit bdd333a28a
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GPG key ID: B5690EEEBB952194
1 changed files with 7 additions and 5 deletions
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12
src/xc/xc_libxc.F
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@ -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)