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Put libgrpp calls in OMP CRITICAL

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abussy 2023-12-15 15:32:19 +01:00 • committed by Augustin Bussy
parent 0dfeee1108
commit 4955cfc0d2
1 changed files with 4 additions and 0 deletions
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4
src/core_ppl.F
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@ -527,6 +527,7 @@ CONTAINS
ELSE
!If the local part of the potential is more complex, we need libgrpp
!$OMP CRITICAL(type1)
CALL libgrpp_local_integral(la_max(iset), la_min(iset), npgfa(iset), &
rpgfa(:, iset), zeta(:, iset), &
lb_max(jset), lb_min(jset), npgfb(jset), &
@ -534,10 +535,12 @@ CONTAINS
nexp_ppl, alpha_ppl, cval_ppl(1, :), nct_ppl, &
ppl_radius, rab, dab, rac, dac, dbc, &
hab(:, :, iset, jset))
!$OMP END CRITICAL(type1)
END IF
IF (ecp_semi_local) THEN
! semi local ECP part
!$OMP CRITICAL(type2)
CALL libgrpp_semilocal_integral(la_max(iset), la_min(iset), npgfa(iset), &
rpgfa(:, iset), zeta(:, iset), &
lb_max(jset), lb_min(jset), npgfb(jset), &
@ -545,6 +548,7 @@ CONTAINS
slmax, npot, bpot, apot, nrpot, &
ppl_radius, rab, dab, rac, dac, dbc, &
hab(:, :, iset, jset))
!$OMP END CRITICAL(type2)
END IF
END IF
END DO