gcc/testsuite/gfortran.dg/pr71252.f90

   1
   2 ! { dg-do compile }
   3 ! { dg-options "-O1 -ffast-math" }
   4
   5 MODULE xc_b97
   6   INTEGER, PARAMETER :: dp=8
   7   PRIVATE
   8   PUBLIC :: b97_lda_info, b97_lsd_info, b97_lda_eval, b97_lsd_eval
   9 CONTAINS
  10   SUBROUTINE b97_lsd_eval(rho_set,deriv_set,grad_deriv,b97_params)
  11     INTEGER, INTENT(in)                      :: grad_deriv
  12     INTEGER                                  :: handle, npoints, param, stat
  13     LOGICAL                                  :: failure
  14     REAL(kind=dp)                            :: epsilon_drho, epsilon_rho, &
  15                                                 scale_c, scale_x
  16     REAL(kind=dp), DIMENSION(:, :, :), POINTER :: dummy, e_0, e_ndra, &
  17       e_ndra_ndra, e_ndra_ndrb, e_ndra_ra, e_ndra_rb, e_ndrb, e_ndrb_ndrb, &
  18       e_ndrb_ra, e_ndrb_rb, e_ra, e_ra_ra, e_ra_rb, e_rb, e_rb_rb, &
  19       norm_drhoa, norm_drhob, rhoa, rhob
  20     IF (.NOT. failure) THEN
  21        CALL b97_lsd_calc(&
  22             rhoa=rhoa, rhob=rhob, norm_drhoa=norm_drhoa,&
  23             norm_drhob=norm_drhob, e_0=e_0, &
  24             e_ra=e_ra, e_rb=e_rb, &
  25             e_ndra=e_ndra, e_ndrb=e_ndrb, &
  26             e_ra_ra=e_ra_ra, e_ra_rb=e_ra_rb, e_rb_rb=e_rb_rb,&
  27             e_ra_ndra=e_ndra_ra, e_ra_ndrb=e_ndrb_ra, &
  28             e_rb_ndrb=e_ndrb_rb, e_rb_ndra=e_ndra_rb,&
  29             e_ndra_ndra=e_ndra_ndra, e_ndrb_ndrb=e_ndrb_ndrb,&
  30             e_ndra_ndrb=e_ndra_ndrb,&
  31             grad_deriv=grad_deriv, npoints=npoints, &
  32             epsilon_rho=epsilon_rho,epsilon_drho=epsilon_drho,&
  33             param=param,scale_c_in=scale_c,scale_x_in=scale_x)
  34     END IF
  35   END SUBROUTINE b97_lsd_eval
  36   SUBROUTINE b97_lsd_calc(rhoa, rhob, norm_drhoa, norm_drhob,&
  37        e_0, e_ra, e_rb, e_ndra, e_ndrb, &
  38        e_ra_ndra,e_ra_ndrb, e_rb_ndra, e_rb_ndrb,&
  39        e_ndra_ndra, e_ndrb_ndrb, e_ndra_ndrb, &
  40        e_ra_ra, e_ra_rb, e_rb_rb,&
  41        grad_deriv,npoints,epsilon_rho,epsilon_drho, &
  42        param, scale_c_in, scale_x_in)
  43     REAL(kind=dp), DIMENSION(*), INTENT(in)  :: rhoa, rhob, norm_drhoa, &
  44                                                 norm_drhob
  45     REAL(kind=dp), DIMENSION(*), INTENT(inout) :: e_0, e_ra, e_rb, e_ndra, &
  46       e_ndrb, e_ra_ndra, e_ra_ndrb, e_rb_ndra, e_rb_ndrb, e_ndra_ndra, &
  47       e_ndrb_ndrb, e_ndra_ndrb, e_ra_ra, e_ra_rb, e_rb_rb
  48     INTEGER, INTENT(in)                      :: grad_deriv, npoints
  49     REAL(kind=dp), INTENT(in)                :: epsilon_rho, epsilon_drho
  50     INTEGER, INTENT(in)                      :: param
  51     REAL(kind=dp), INTENT(in)                :: scale_c_in, scale_x_in
  52     REAL(kind=dp) :: A_1, A_2, A_3, alpha_1_1, alpha_1_2, alpha_1_3, alpha_c, &
  53       t133, t134, t1341, t1348, t1351, t1360, t1368, t138, t1388, t139, &
  54       u_x_bnorm_drhobnorm_drhob, u_x_brhob, u_x_brhobnorm_drhob, u_x_brhobrhob
  55     SELECT CASE(grad_deriv)
  56     CASE default
  57        DO ii=1,npoints
  58           IF (rho>epsilon_rho) THEN
  59              IF (grad_deriv/=0) THEN
  60                 IF (grad_deriv>1 .OR. grad_deriv<-1) THEN
  61                    alpha_c1rhob = alpha_crhob
  62                    f1rhob = frhob
  63                    t1360 = -0.4e1_dp * t105 * t290 * chirhobrhob + (-0.2e1_dp * t239 &
  64                         * t257 + t709 * t1236 * t711 * t62 / 0.2e1_dp - e_c_u_0rhobrhob) * f&
  65                         * t108 + t438 * f1rhob * t108 + 0.4e1_dp * t439 * t443 + t1341 * &
  66                         0.4e1_dp * t1348 * t443 + 0.4e1_dp * t1351 * t443 + 0.12e2_dp * t113&
  67                         * t107 * t1299 + 0.4e1_dp * t113 * t289 * chirhobrhob
  68                    IF (grad_deriv>1 .OR. grad_deriv==-2) THEN
  69                        exc_rhob_rhob = scale_x * (-t4 * t6 / t1152 * gx_b / &
  70                             0.6e1_dp + e_lsda_x_brhob * (u_x_b1rhob * t31 + u_x_b * u_x_b1rhob *&
  71                             u_x_brhobrhob * c_x_2)) + scale_c * (((e_c_u_0rhobrhob + (0.2e1_dp *&
  72                             t726 * t1270 * t278 - t266 * (-t731 * t1205 / 0.4e1_dp + t267 * &
  73                             t1205 * t647) * t278 - t757 * t1270 * t759 * t80 / 0.2e1_dp) * f * &
  74                             t110 + alpha_crhob * f1rhob * t110 - 0.4e1_dp * t431 * t435 + &
  75                             alpha_c1rhob * frhob * t110 + alpha_c * frhobrhob * t110 - 0.4e1_dp &
  76                             * t433 * t435 - 0.4e1_dp * t1321 * t435 - 0.4e1_dp * t1324 * t435 - &
  77                             0.12e2_dp * t105 * t796 * t1299 + t1360) * rho + epsilon_c_unifrhob &
  78                             * c_css_2))
  79                        e_rb_rb(ii)=e_rb_rb(ii)+exc_rhob_rhob
  80                    END IF
  81                 END IF ! <1 || >1
  82              END IF ! /=0
  83           END IF ! rho>epsilon_rho
  84        END DO
  85     END SELECT
  86   END SUBROUTINE b97_lsd_calc
  87 END MODULE xc_b97
  88