--- /dev/null
+
+! { dg-do compile }
+! { dg-options "-O1 -ffast-math" }
+
+MODULE xc_b97
+ INTEGER, PARAMETER :: dp=8
+ PRIVATE
+ PUBLIC :: b97_lda_info, b97_lsd_info, b97_lda_eval, b97_lsd_eval
+CONTAINS
+ SUBROUTINE b97_lsd_eval(rho_set,deriv_set,grad_deriv,b97_params)
+ INTEGER, INTENT(in) :: grad_deriv
+ INTEGER :: handle, npoints, param, stat
+ LOGICAL :: failure
+ REAL(kind=dp) :: epsilon_drho, epsilon_rho, &
+ scale_c, scale_x
+ REAL(kind=dp), DIMENSION(:, :, :), POINTER :: dummy, e_0, e_ndra, &
+ e_ndra_ndra, e_ndra_ndrb, e_ndra_ra, e_ndra_rb, e_ndrb, e_ndrb_ndrb, &
+ e_ndrb_ra, e_ndrb_rb, e_ra, e_ra_ra, e_ra_rb, e_rb, e_rb_rb, &
+ norm_drhoa, norm_drhob, rhoa, rhob
+ IF (.NOT. failure) THEN
+ CALL b97_lsd_calc(&
+ rhoa=rhoa, rhob=rhob, norm_drhoa=norm_drhoa,&
+ norm_drhob=norm_drhob, e_0=e_0, &
+ e_ra=e_ra, e_rb=e_rb, &
+ e_ndra=e_ndra, e_ndrb=e_ndrb, &
+ e_ra_ra=e_ra_ra, e_ra_rb=e_ra_rb, e_rb_rb=e_rb_rb,&
+ e_ra_ndra=e_ndra_ra, e_ra_ndrb=e_ndrb_ra, &
+ e_rb_ndrb=e_ndrb_rb, e_rb_ndra=e_ndra_rb,&
+ e_ndra_ndra=e_ndra_ndra, e_ndrb_ndrb=e_ndrb_ndrb,&
+ e_ndra_ndrb=e_ndra_ndrb,&
+ grad_deriv=grad_deriv, npoints=npoints, &
+ epsilon_rho=epsilon_rho,epsilon_drho=epsilon_drho,&
+ param=param,scale_c_in=scale_c,scale_x_in=scale_x)
+ END IF
+ END SUBROUTINE b97_lsd_eval
+ SUBROUTINE b97_lsd_calc(rhoa, rhob, norm_drhoa, norm_drhob,&
+ e_0, e_ra, e_rb, e_ndra, e_ndrb, &
+ e_ra_ndra,e_ra_ndrb, e_rb_ndra, e_rb_ndrb,&
+ e_ndra_ndra, e_ndrb_ndrb, e_ndra_ndrb, &
+ e_ra_ra, e_ra_rb, e_rb_rb,&
+ grad_deriv,npoints,epsilon_rho,epsilon_drho, &
+ param, scale_c_in, scale_x_in)
+ REAL(kind=dp), DIMENSION(*), INTENT(in) :: rhoa, rhob, norm_drhoa, &
+ norm_drhob
+ REAL(kind=dp), DIMENSION(*), INTENT(inout) :: e_0, e_ra, e_rb, e_ndra, &
+ e_ndrb, e_ra_ndra, e_ra_ndrb, e_rb_ndra, e_rb_ndrb, e_ndra_ndra, &
+ e_ndrb_ndrb, e_ndra_ndrb, e_ra_ra, e_ra_rb, e_rb_rb
+ INTEGER, INTENT(in) :: grad_deriv, npoints
+ REAL(kind=dp), INTENT(in) :: epsilon_rho, epsilon_drho
+ INTEGER, INTENT(in) :: param
+ REAL(kind=dp), INTENT(in) :: scale_c_in, scale_x_in
+ REAL(kind=dp) :: A_1, A_2, A_3, alpha_1_1, alpha_1_2, alpha_1_3, alpha_c, &
+ t133, t134, t1341, t1348, t1351, t1360, t1368, t138, t1388, t139, &
+ u_x_bnorm_drhobnorm_drhob, u_x_brhob, u_x_brhobnorm_drhob, u_x_brhobrhob
+ SELECT CASE(grad_deriv)
+ CASE default
+ DO ii=1,npoints
+ IF (rho>epsilon_rho) THEN
+ IF (grad_deriv/=0) THEN
+ IF (grad_deriv>1 .OR. grad_deriv<-1) THEN
+ alpha_c1rhob = alpha_crhob
+ f1rhob = frhob
+ t1360 = -0.4e1_dp * t105 * t290 * chirhobrhob + (-0.2e1_dp * t239 &
+ * t257 + t709 * t1236 * t711 * t62 / 0.2e1_dp - e_c_u_0rhobrhob) * f&
+ * t108 + t438 * f1rhob * t108 + 0.4e1_dp * t439 * t443 + t1341 * &
+ 0.4e1_dp * t1348 * t443 + 0.4e1_dp * t1351 * t443 + 0.12e2_dp * t113&
+ * t107 * t1299 + 0.4e1_dp * t113 * t289 * chirhobrhob
+ IF (grad_deriv>1 .OR. grad_deriv==-2) THEN
+ exc_rhob_rhob = scale_x * (-t4 * t6 / t1152 * gx_b / &
+ 0.6e1_dp + e_lsda_x_brhob * (u_x_b1rhob * t31 + u_x_b * u_x_b1rhob *&
+ u_x_brhobrhob * c_x_2)) + scale_c * (((e_c_u_0rhobrhob + (0.2e1_dp *&
+ t726 * t1270 * t278 - t266 * (-t731 * t1205 / 0.4e1_dp + t267 * &
+ t1205 * t647) * t278 - t757 * t1270 * t759 * t80 / 0.2e1_dp) * f * &
+ t110 + alpha_crhob * f1rhob * t110 - 0.4e1_dp * t431 * t435 + &
+ alpha_c1rhob * frhob * t110 + alpha_c * frhobrhob * t110 - 0.4e1_dp &
+ * t433 * t435 - 0.4e1_dp * t1321 * t435 - 0.4e1_dp * t1324 * t435 - &
+ 0.12e2_dp * t105 * t796 * t1299 + t1360) * rho + epsilon_c_unifrhob &
+ * c_css_2))
+ e_rb_rb(ii)=e_rb_rb(ii)+exc_rhob_rhob
+ END IF
+ END IF ! <1 || >1
+ END IF ! /=0
+ END IF ! rho>epsilon_rho
+ END DO
+ END SELECT
+ END SUBROUTINE b97_lsd_calc
+END MODULE xc_b97
+
print_gimple_stmt (dump_file, stmts[i], 0, 0);
}
- /* If the stmt that defines operand has to be inserted, insert it
- before the use. */
- if (stmt1)
- insert_stmt_before_use (stmts[i], stmt1);
- if (stmt2)
- insert_stmt_before_use (stmts[i], stmt2);
-
/* We keep original statement only for the last one. All
others are recreated. */
if (i == stmt_num - 1)
{
+ /* If the stmt that defines operand has to be inserted, insert it
+ before the use. */
+ if (stmt1)
+ insert_stmt_before_use (stmts[i], stmt1);
+ if (stmt2)
+ insert_stmt_before_use (stmts[i], stmt2);
gimple_assign_set_rhs1 (stmts[i], op1);
gimple_assign_set_rhs2 (stmts[i], op2);
update_stmt (stmts[i]);
}
else
- stmts[i] = build_and_add_sum (TREE_TYPE (last_rhs1), op1, op2, opcode);
-
+ {
+ stmts[i] = build_and_add_sum (TREE_TYPE (last_rhs1), op1, op2, opcode);
+ /* If the stmt that defines operand has to be inserted, insert it
+ before new build_and_add stmt after it is created. */
+ if (stmt1)
+ insert_stmt_before_use (stmts[i], stmt1);
+ if (stmt2)
+ insert_stmt_before_use (stmts[i], stmt2);
+ }
if (dump_file && (dump_flags & TDF_DETAILS))
{
fprintf (dump_file, " into ");