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Libxc: Skip duplicate functional IDs when adding input sections (#5514)

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SY Wang 2026-07-02 21:27:24 +08:00 • committed by GitHub
parent de7340f8be
commit 2c0c9dd7bf
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1 changed files with 12 additions and 5 deletions
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17
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 +227,23 @@ 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)
IF (ii > 1) THEN
IF (func_id == func_ids(ii - 1)) CYCLE
END IF
!$OMP CRITICAL(libxc_init)
CALL xc_f03_func_init(xc_func, func_id, XC_UNPOLARIZED)
xc_info = xc_f03_func_get_info(xc_func)
!$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)
@ -283,6 +288,8 @@ CONTAINS
END DO
DEALLOCATE (func_ids)
CALL timestop(handle)
#else
MARK_USED(section)