| ! { dg-do compile } |
| ! { dg-options "-floop-nest-optimize -O2 -ffast-math" } |
| ! PR67518 : isl: position out of bounds |
| MODULE ao_util |
| INTEGER, PARAMETER :: dp=8 |
| CONTAINS |
| FUNCTION exp_radius(l,alpha,threshold,prefactor,epsin) RESULT(radius) |
| REAL(KIND=dp), INTENT(IN) :: alpha, threshold, prefactor |
| REAL(KIND=dp), INTENT(IN), OPTIONAL :: epsin |
| DO |
| IF (iter.gt.maxiter) THEN |
| CALL stop_program(routineN,moduleN,1,"exceeded") |
| ENDIF |
| ENDDO |
| CALL stop_program(routineN,moduleN,1,"exceeded") |
| END FUNCTION exp_radius |
| FUNCTION exp_radius_very_extended(la_min,la_max,lb_min,lb_max,pab,o1,o2,ra,rb,rp,& |
| zetp,eps,prefactor,cutoff,epsin) RESULT(radius) |
| REAL(KIND=dp), DIMENSION(:, :), & |
| OPTIONAL, POINTER :: pab |
| REAL(KIND=dp), INTENT(IN) :: ra(3), rb(3), rp(3), zetp, & |
| eps, prefactor, cutoff |
| REAL(KIND=dp) :: bini, binj, coef(0:20), & |
| epsin_local, polycoef(0:60), & |
| rad_b, s1, s2 |
| IF (PRESENT(pab)) THEN |
| ENDIF |
| DO lxa=0,la_max |
| DO lxb=0,lb_max |
| coef(0:la_max+lb_max)=0.0_dp |
| DO i=0,lxa |
| DO j=0,lxb |
| coef(lxa+lxb-i-j)=coef(lxa+lxb-i-j) + bini*binj*s1*s2 |
| ENDDO |
| ENDDO |
| DO i=0,lxa+lxb |
| polycoef(i)=MAX(polycoef(i),coef(i)) |
| ENDDO |
| ENDDO |
| ENDDO |
| DO i=0,la_max+lb_max |
| radius=MAX(radius,exp_radius(i,zetp,eps,polycoef(i),epsin_local) ) |
| ENDDO |
| END FUNCTION exp_radius_very_extended |
| END MODULE ao_util |
