| |
| ! { 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 |
| |
