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Abort cleanly when Libint lacks a 3-center ERI kernel (#5093)

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Co-authored-by: Thomas Kühne <tkuehne@MacBook-Pro-von-Thomas-3.local>
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Dynamics of Condensed Matter 2026-04-24 14:09:20 +02:00 • committed by GitHub
parent 0262abc151
commit ed52f450bb
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1 changed files with 13 additions and 2 deletions
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15
src/libint_wrapper.F
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@ -22,10 +22,12 @@ MODULE libint_wrapper
! maximum angular momentum to be supported in CP2K-LIBINT interface
#:set libint_max_am_supported = 8
USE ISO_C_BINDING, ONLY: C_F_POINTER, &
USE ISO_C_BINDING, ONLY: C_ASSOCIATED, &
C_F_POINTER, &
C_F_PROCPOINTER, &
C_NULL_PTR, &
C_FUNPTR
USE cp_log_handling, ONLY: cp_to_string
USE kinds, ONLY: dp
#if(__LIBINT)
USE libint_f, ONLY: &
@ -362,9 +364,18 @@ CONTAINS
INTEGER :: a_mysize(1)
#if(__LIBINT)
CHARACTER(LEN=160) :: error_msg
PROCEDURE(libint2_build), POINTER :: pbuild
TYPE(C_FUNPTR) :: build_funptr
CALL C_F_PROCPOINTER(libint2_build_3eri(n_c, n_b, n_a), pbuild)
build_funptr = libint2_build_3eri(n_c, n_b, n_a)
IF (.NOT. C_ASSOCIATED(build_funptr)) THEN
error_msg = "LIBINT has no 3-center ERI kernel for (lc,lb,la)=("// &
TRIM(cp_to_string(n_c))//","//TRIM(cp_to_string(n_b))//","// &
TRIM(cp_to_string(n_a))//")"
CALL cp_abort(__LOCATION__, TRIM(error_msg))
END IF
CALL C_F_PROCPOINTER(build_funptr, pbuild)
CALL pbuild(lib%prv)
CALL C_F_POINTER(lib%prv(1)%targets(1), p_work, SHAPE=a_mysize)