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111
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1
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2 ! { dg-do compile }
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3 ! { dg-options "-O1 -ffast-math" }
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4
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5 MODULE xc_b97
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6 INTEGER, PARAMETER :: dp=8
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7 PRIVATE
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8 PUBLIC :: b97_lda_info, b97_lsd_info, b97_lda_eval, b97_lsd_eval
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9 CONTAINS
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10 SUBROUTINE b97_lsd_eval(rho_set,deriv_set,grad_deriv,b97_params)
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11 INTEGER, INTENT(in) :: grad_deriv
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12 INTEGER :: handle, npoints, param, stat
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13 LOGICAL :: failure
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14 REAL(kind=dp) :: epsilon_drho, epsilon_rho, &
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15 scale_c, scale_x
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16 REAL(kind=dp), DIMENSION(:, :, :), POINTER :: dummy, e_0, e_ndra, &
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17 e_ndra_ndra, e_ndra_ndrb, e_ndra_ra, e_ndra_rb, e_ndrb, e_ndrb_ndrb, &
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18 e_ndrb_ra, e_ndrb_rb, e_ra, e_ra_ra, e_ra_rb, e_rb, e_rb_rb, &
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19 norm_drhoa, norm_drhob, rhoa, rhob
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20 IF (.NOT. failure) THEN
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21 CALL b97_lsd_calc(&
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22 rhoa=rhoa, rhob=rhob, norm_drhoa=norm_drhoa,&
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23 norm_drhob=norm_drhob, e_0=e_0, &
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24 e_ra=e_ra, e_rb=e_rb, &
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25 e_ndra=e_ndra, e_ndrb=e_ndrb, &
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26 e_ra_ra=e_ra_ra, e_ra_rb=e_ra_rb, e_rb_rb=e_rb_rb,&
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27 e_ra_ndra=e_ndra_ra, e_ra_ndrb=e_ndrb_ra, &
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28 e_rb_ndrb=e_ndrb_rb, e_rb_ndra=e_ndra_rb,&
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29 e_ndra_ndra=e_ndra_ndra, e_ndrb_ndrb=e_ndrb_ndrb,&
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30 e_ndra_ndrb=e_ndra_ndrb,&
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31 grad_deriv=grad_deriv, npoints=npoints, &
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32 epsilon_rho=epsilon_rho,epsilon_drho=epsilon_drho,&
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33 param=param,scale_c_in=scale_c,scale_x_in=scale_x)
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34 END IF
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35 END SUBROUTINE b97_lsd_eval
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36 SUBROUTINE b97_lsd_calc(rhoa, rhob, norm_drhoa, norm_drhob,&
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37 e_0, e_ra, e_rb, e_ndra, e_ndrb, &
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38 e_ra_ndra,e_ra_ndrb, e_rb_ndra, e_rb_ndrb,&
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39 e_ndra_ndra, e_ndrb_ndrb, e_ndra_ndrb, &
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40 e_ra_ra, e_ra_rb, e_rb_rb,&
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41 grad_deriv,npoints,epsilon_rho,epsilon_drho, &
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42 param, scale_c_in, scale_x_in)
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43 REAL(kind=dp), DIMENSION(*), INTENT(in) :: rhoa, rhob, norm_drhoa, &
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44 norm_drhob
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45 REAL(kind=dp), DIMENSION(*), INTENT(inout) :: e_0, e_ra, e_rb, e_ndra, &
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46 e_ndrb, e_ra_ndra, e_ra_ndrb, e_rb_ndra, e_rb_ndrb, e_ndra_ndra, &
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47 e_ndrb_ndrb, e_ndra_ndrb, e_ra_ra, e_ra_rb, e_rb_rb
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48 INTEGER, INTENT(in) :: grad_deriv, npoints
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49 REAL(kind=dp), INTENT(in) :: epsilon_rho, epsilon_drho
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50 INTEGER, INTENT(in) :: param
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51 REAL(kind=dp), INTENT(in) :: scale_c_in, scale_x_in
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52 REAL(kind=dp) :: A_1, A_2, A_3, alpha_1_1, alpha_1_2, alpha_1_3, alpha_c, &
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53 t133, t134, t1341, t1348, t1351, t1360, t1368, t138, t1388, t139, &
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54 u_x_bnorm_drhobnorm_drhob, u_x_brhob, u_x_brhobnorm_drhob, u_x_brhobrhob
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55 SELECT CASE(grad_deriv)
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56 CASE default
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57 DO ii=1,npoints
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58 IF (rho>epsilon_rho) THEN
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59 IF (grad_deriv/=0) THEN
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60 IF (grad_deriv>1 .OR. grad_deriv<-1) THEN
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61 alpha_c1rhob = alpha_crhob
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62 f1rhob = frhob
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63 t1360 = -0.4e1_dp * t105 * t290 * chirhobrhob + (-0.2e1_dp * t239 &
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64 * t257 + t709 * t1236 * t711 * t62 / 0.2e1_dp - e_c_u_0rhobrhob) * f&
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65 * t108 + t438 * f1rhob * t108 + 0.4e1_dp * t439 * t443 + t1341 * &
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66 0.4e1_dp * t1348 * t443 + 0.4e1_dp * t1351 * t443 + 0.12e2_dp * t113&
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67 * t107 * t1299 + 0.4e1_dp * t113 * t289 * chirhobrhob
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68 IF (grad_deriv>1 .OR. grad_deriv==-2) THEN
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69 exc_rhob_rhob = scale_x * (-t4 * t6 / t1152 * gx_b / &
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70 0.6e1_dp + e_lsda_x_brhob * (u_x_b1rhob * t31 + u_x_b * u_x_b1rhob *&
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71 u_x_brhobrhob * c_x_2)) + scale_c * (((e_c_u_0rhobrhob + (0.2e1_dp *&
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72 t726 * t1270 * t278 - t266 * (-t731 * t1205 / 0.4e1_dp + t267 * &
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73 t1205 * t647) * t278 - t757 * t1270 * t759 * t80 / 0.2e1_dp) * f * &
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74 t110 + alpha_crhob * f1rhob * t110 - 0.4e1_dp * t431 * t435 + &
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75 alpha_c1rhob * frhob * t110 + alpha_c * frhobrhob * t110 - 0.4e1_dp &
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76 * t433 * t435 - 0.4e1_dp * t1321 * t435 - 0.4e1_dp * t1324 * t435 - &
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77 0.12e2_dp * t105 * t796 * t1299 + t1360) * rho + epsilon_c_unifrhob &
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78 * c_css_2))
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79 e_rb_rb(ii)=e_rb_rb(ii)+exc_rhob_rhob
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80 END IF
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81 END IF ! <1 || >1
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82 END IF ! /=0
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83 END IF ! rho>epsilon_rho
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84 END DO
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85 END SELECT
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86 END SUBROUTINE b97_lsd_calc
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87 END MODULE xc_b97
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88
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