/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/xc/ |
H A D | xc_optx.F | 120 NULLIFY (bo, e_0, e_ndrho, e_rho, norm_drho, rho) 141 CALL xc_derivative_get(deriv, deriv_data=e_rho) 150 e_0=e_0, e_rho=e_rho, e_ndrho=e_ndrho, & 187 NULLIFY (e_rho(ispin)%array) 213 CALL xc_derivative_get(deriv, deriv_data=e_rho(1)%array) 216 CALL xc_derivative_get(deriv, deriv_data=e_rho(2)%array) 230 e_0=e_0, e_rho=e_rho(ispin)%array, e_ndrho=e_ndrho(ispin)%array, & 255 SUBROUTINE optx_lda_calc(rho, norm_drho, e_0, e_rho, e_ndrho, & argument 292 e_rho(ii) = e_rho(ii) - ((o43*ex + tmp*gamxsxs*(-2.0_dp*o43))/myrho)*sx 319 SUBROUTINE optx_lsd_calc(rho, norm_drho, e_0, e_rho, e_ndrho, & argument [all …]
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H A D | xc_xlda_hole_t_c_lr.F | 156 e_rho => dummy 166 CALL xc_derivative_get(deriv, deriv_data=e_rho) 176 e_0=e_0, e_rho=e_rho, & 198 SUBROUTINE xlda_hole_t_c_lr_lda_calc(npoints, order, rho, e_0, e_rho, & argument 202 REAL(kind=dp), DIMENSION(1:npoints), INTENT(inout) :: rho, e_0, e_rho local 240 SUBROUTINE xlda_hole_t_c_lr_lda_calc_0(order, rho, e_0, e_rho, & argument 244 REAL(kind=dp), INTENT(INOUT) :: e_0, e_rho local 292 e_rho = e_rho + (0.4e1_dp/0.3e1_dp*rho*pi*t68 - 0.4e1_dp/0.9e1_dp*t1*t4*pi & 378 e_0=e_0, e_rho=e_rhoa, & 383 e_0=e_0, e_rho=e_rhob, & [all …]
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H A D | xc_thomas_fermi.F | 153 CALL xc_derivative_get(deriv, deriv_data=e_rho) 155 CALL thomas_fermi_lda_1(rho, r13, e_rho, npoints) 195 REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: e_0, e_rho, e_rho_rho, e_rho_rho_rho local 230 CALL xc_derivative_get(deriv, deriv_data=e_rho) 233 e_rho, npoints) 295 SUBROUTINE thomas_fermi_lda_1(rho, r13, e_rho, npoints) argument 298 REAL(KIND=dp), DIMENSION(*), INTENT(INOUT) :: e_rho local 312 e_rho(ip) = e_rho(ip) + f*r13(ip)*r13(ip) 418 SUBROUTINE thomas_fermi_lsd_1(rhoa, r13a, e_rho, npoints) argument 421 REAL(KIND=dp), DIMENSION(*), INTENT(INOUT) :: e_rho local [all …]
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H A D | xc_xbeef.F | 143 REAL(kind=dp), DIMENSION(:, :, :), POINTER :: dummy, e_0, e_ndrho, e_rho, norm_drho, & local 165 e_rho => dummy 176 CALL xc_derivative_get(deriv, deriv_data=e_rho) 191 e_0=e_0, e_rho=e_rho, e_ndrho=e_ndrho, & 218 e_0, e_rho, e_ndrho, & argument 221 REAL(kind=dp), DIMENSION(1:npoints), INTENT(inout) :: e_ndrho, e_rho, e_0 local 290 e_rho(ii) = e_rho(ii) + (SUM(e_leg*a)*e_ueg_drho + SUM(de_leg*a)*dt*ds_rho*e_ueg)*sx 351 e_rho(i)%array => dummy 363 CALL xc_derivative_get(deriv, deriv_data=e_rho(1)%array) 366 CALL xc_derivative_get(deriv, deriv_data=e_rho(2)%array) [all …]
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H A D | xc_tfw.F | 136 REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: e_0, e_ndrho, e_ndrho_ndrho, e_rho, & local 165 CALL xc_derivative_get(deriv, deriv_data=e_rho) 170 CALL tfw_u_1(rho, grho, r13, s, e_rho, e_ndrho, npoints) 294 CALL xc_derivative_get(deriv, deriv_data=e_rho) 300 rho_1_3(ispin)%array, s, e_rho, e_ndrho, npoints) 384 SUBROUTINE tfw_u_1(rho, grho, r13, s, e_rho, e_ndrho, npoints) argument 387 REAL(KIND=dp), DIMENSION(*), INTENT(INOUT) :: e_rho, e_ndrho local 401 e_rho(ip) = e_rho(ip) + f*r13(ip)*r13(ip) - fvw*s(ip)/rho(ip) 529 SUBROUTINE tfw_p_1(rhoa, grhoa, r13a, sa, e_rho, e_ndrho, npoints) argument 532 REAL(KIND=dp), DIMENSION(*), INTENT(INOUT) :: e_rho, e_ndrho local [all …]
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H A D | xc_xbr_pbe_lda_hole_t_c_lr.F | 193 e_rho, e_tau, laplace_rho, norm_drho, & local 213 e_rho => dummy 226 CALL xc_derivative_get(deriv, deriv_data=e_rho) 256 … laplace_rho=laplace_rho, tau=tau, e_0=e_0, e_rho=e_rho, e_ndrho=e_ndrho, & 287 SUBROUTINE xbr_pbe_lda_hole_tc_lr_lda_calc(rho, norm_drho, laplace_rho, tau, e_0, e_rho, & argument 292 … REAL(kind=dp), DIMENSION(1:npoints), INTENT(inout) :: e_laplace_rho, e_tau, e_ndrho, e_rho, e_0 local 414 e_rho(ip) = e_rho(ip) + (Fermi*e_rho_pbe + dFermi_drho*e_0_pbe + & 544 … laplace_rho=laplace_rhoa, tau=tau_a, e_0=e_0, e_rho=e_rhoa, e_ndrho=e_ndrhoa, & 581 SUBROUTINE xbr_pbe_lda_hole_tc_lr_lsd_calc(rho, norm_drho, laplace_rho, tau, e_0, e_rho, & argument 586 … REAL(kind=dp), DIMENSION(1:npoints), INTENT(inout) :: e_laplace_rho, e_tau, e_ndrho, e_rho, e_0 local [all …]
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H A D | xc_xbecke88.F | 153 e_rho => dummy 171 CALL xc_derivative_get(deriv, deriv_data=e_rho) 214 e_0=e_0, e_rho=e_rho, e_ndrho=e_ndrho, e_rho_rho=e_rho_rho, & 259 e_ndrho, e_rho, e_0 local 337 e_rho(ii) = e_rho(ii) & 378 e_rho(ii) = e_rho(ii) & 420 e_rho(ii) = e_rho(ii) & 555 e_rho(ii) = e_rho(ii) & 681 e_rho(i)%array => dummy 700 CALL xc_derivative_get(deriv, deriv_data=e_rho(1)%array) [all …]
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H A D | xc_hcth.F | 126 REAL(kind=dp), DIMENSION(:, :, :), POINTER :: e_0, e_ndrho, e_rho, norm_drho, rho local 129 NULLIFY (bo, e_0, e_ndrho, e_rho, norm_drho, rho) 146 CALL xc_derivative_get(deriv, deriv_data=e_rho) 155 e_0=e_0, e_rho=e_rho, e_ndrho=e_ndrho, & 182 SUBROUTINE hcth_lda_calc(iparset, rho, norm_drho, e_0, e_rho, e_ndrho, & argument 186 REAL(KIND=dp), DIMENSION(*), INTENT(INOUT) :: e_0, e_rho, e_ndrho local 409 e_rho(ii) = e_rho(ii) + vxss*gxss + exss*dgxssdrho + &
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H A D | xc_perdew_wang.F | 152 REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: dummy, e_0, e_rho, e_rho_rho, & local 157 NULLIFY (bo, rho, e_0, e_rho, e_rho_rho, e_rho_rho_rho, dummy) 171 e_rho => dummy 183 CALL xc_derivative_get(deriv, deriv_data=e_rho) 199 CALL perdew_wang_lda_calc(rho, e_0, e_rho, e_rho_rho, e_rho_rho_rho, & 217 SUBROUTINE perdew_wang_lda_calc(rho, e_0, e_rho, e_rho_rho, e_rho_rho_rho, npoints, order, scale) argument 220 REAL(KIND=dp), DIMENSION(*), INTENT(inout) :: e_0, e_rho, e_rho_rho, e_rho_rho_rho local 243 e_rho(k) = e_rho(k) + ed(0) + rho(k)*ed(1)
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H A D | xc_perdew86.F | 129 e_ndrho_ndrho_ndrho, e_rho, e_rho_ndrho, e_rho_ndrho_ndrho, e_rho_rho, e_rho_rho_ndrho, & local 134 NULLIFY (bo, rho, e_0, e_rho, e_ndrho, & 165 CALL xc_derivative_get(deriv, deriv_data=e_rho) 170 CALL p86_u_1(rho, grho, rs, e_rho, & 258 SUBROUTINE p86_u_1(rho, grho, rs, e_rho, e_ndrho, npoints) argument 261 REAL(KIND=dp), DIMENSION(*), INTENT(INOUT) :: e_rho, e_ndrho local 288 e_rho(ip) = e_rho(ip) + ff*g*dcr - ff*g*cr*dphir - ff*g*cr*f43*or
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H A D | xc_xalpha.F | 159 REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: e_0, e_rho, e_rho_rho, e_rho_rho_rho, & local 188 CALL xc_derivative_get(deriv, deriv_data=e_rho) 190 CALL xalpha_lda_1(npoints, rho, r13, e_rho, sx) 235 REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: e_0, e_rho, e_rho_rho, e_rho_rho_rho local 270 CALL xc_derivative_get(deriv, deriv_data=e_rho) 273 e_rho, sx)
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H A D | xc_libxc.F | 415 e_rho => dummy 1206 e_rho(ii) = e_rho(ii) + sc*vrho(1) 1216 e_rho(ii) = e_rho(ii) + sc*vrho(1) 1236 e_rho(ii) = e_rho(ii) + sc*vrho(1) 1256 e_rho(ii) = e_rho(ii) + sc*vrho(1) 1280 e_rho(ii) = e_rho(ii) + sc*vrho(1) 1298 e_rho(ii) = e_rho(ii) + sc*vrho(1) 1342 e_rho(ii) = e_rho(ii) + sc*vrho(1) 1373 e_rho(ii) = e_rho(ii) + sc*vrho(1) 1395 e_rho(ii) = e_rho(ii) + sc*vrho(1) [all …]
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H A D | xc_xpbe_hole_t_c_lr.F | 181 e_rho => dummy 192 CALL xc_derivative_get(deriv, deriv_data=e_rho) 211 e_0=e_0, e_rho=e_rho, e_ndrho=e_ndrho, & 380 e_0=e_0, e_rho=e_rhoa, e_ndrho=e_ndrhoa, & 383 e_0=e_0, e_rho=e_rhob, e_ndrho=e_ndrhob, & 449 CALL xpbe_hole_t_c_lr_lda_calc_1(e_tmp, e_rho(ip), e_ndrho(ip), & 481 SUBROUTINE xpbe_hole_t_c_lr_lda_calc_1(e_0, e_rho, e_ndrho, & argument 483 REAL(KIND=dp), INTENT(INOUT) :: e_0, e_rho, e_ndrho local 736 e_rho = e_rho + (0.4e1_dp/0.3e1_dp*t44*t202*Clda + t45*(-0.4e1_dp/0.9e1_dp* & 848 SUBROUTINE xpbe_hole_t_c_lr_lda_calc_2(e_0, e_rho, e_ndrho, & argument [all …]
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/dports/science/cp2k-data/cp2k-7.1.0/src/xc/ |
H A D | xc_optx.F | 120 NULLIFY (bo, e_0, e_ndrho, e_rho, norm_drho, rho) 141 CALL xc_derivative_get(deriv, deriv_data=e_rho) 150 e_0=e_0, e_rho=e_rho, e_ndrho=e_ndrho, & 187 NULLIFY (e_rho(ispin)%array) 213 CALL xc_derivative_get(deriv, deriv_data=e_rho(1)%array) 216 CALL xc_derivative_get(deriv, deriv_data=e_rho(2)%array) 230 e_0=e_0, e_rho=e_rho(ispin)%array, e_ndrho=e_ndrho(ispin)%array, & 255 SUBROUTINE optx_lda_calc(rho, norm_drho, e_0, e_rho, e_ndrho, & argument 292 e_rho(ii) = e_rho(ii) - ((o43*ex + tmp*gamxsxs*(-2.0_dp*o43))/myrho)*sx 319 SUBROUTINE optx_lsd_calc(rho, norm_drho, e_0, e_rho, e_ndrho, & argument [all …]
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H A D | xc_xlda_hole_t_c_lr.F | 156 e_rho => dummy 166 CALL xc_derivative_get(deriv, deriv_data=e_rho) 176 e_0=e_0, e_rho=e_rho, & 198 SUBROUTINE xlda_hole_t_c_lr_lda_calc(npoints, order, rho, e_0, e_rho, & argument 202 REAL(kind=dp), DIMENSION(1:npoints), INTENT(inout) :: rho, e_0, e_rho local 240 SUBROUTINE xlda_hole_t_c_lr_lda_calc_0(order, rho, e_0, e_rho, & argument 244 REAL(kind=dp), INTENT(INOUT) :: e_0, e_rho local 292 e_rho = e_rho + (0.4e1_dp/0.3e1_dp*rho*pi*t68 - 0.4e1_dp/0.9e1_dp*t1*t4*pi & 378 e_0=e_0, e_rho=e_rhoa, & 383 e_0=e_0, e_rho=e_rhob, & [all …]
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H A D | xc_thomas_fermi.F | 153 CALL xc_derivative_get(deriv, deriv_data=e_rho) 155 CALL thomas_fermi_lda_1(rho, r13, e_rho, npoints) 195 REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: e_0, e_rho, e_rho_rho, e_rho_rho_rho local 230 CALL xc_derivative_get(deriv, deriv_data=e_rho) 233 e_rho, npoints) 295 SUBROUTINE thomas_fermi_lda_1(rho, r13, e_rho, npoints) argument 298 REAL(KIND=dp), DIMENSION(*), INTENT(INOUT) :: e_rho local 312 e_rho(ip) = e_rho(ip) + f*r13(ip)*r13(ip) 418 SUBROUTINE thomas_fermi_lsd_1(rhoa, r13a, e_rho, npoints) argument 421 REAL(KIND=dp), DIMENSION(*), INTENT(INOUT) :: e_rho local [all …]
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H A D | xc_xbeef.F | 143 REAL(kind=dp), DIMENSION(:, :, :), POINTER :: dummy, e_0, e_ndrho, e_rho, norm_drho, & local 165 e_rho => dummy 176 CALL xc_derivative_get(deriv, deriv_data=e_rho) 191 e_0=e_0, e_rho=e_rho, e_ndrho=e_ndrho, & 218 e_0, e_rho, e_ndrho, & argument 221 REAL(kind=dp), DIMENSION(1:npoints), INTENT(inout) :: e_ndrho, e_rho, e_0 local 290 e_rho(ii) = e_rho(ii) + (SUM(e_leg*a)*e_ueg_drho + SUM(de_leg*a)*dt*ds_rho*e_ueg)*sx 351 e_rho(i)%array => dummy 363 CALL xc_derivative_get(deriv, deriv_data=e_rho(1)%array) 366 CALL xc_derivative_get(deriv, deriv_data=e_rho(2)%array) [all …]
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H A D | xc_tfw.F | 136 REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: e_0, e_ndrho, e_ndrho_ndrho, e_rho, & local 165 CALL xc_derivative_get(deriv, deriv_data=e_rho) 170 CALL tfw_u_1(rho, grho, r13, s, e_rho, e_ndrho, npoints) 294 CALL xc_derivative_get(deriv, deriv_data=e_rho) 300 rho_1_3(ispin)%array, s, e_rho, e_ndrho, npoints) 384 SUBROUTINE tfw_u_1(rho, grho, r13, s, e_rho, e_ndrho, npoints) argument 387 REAL(KIND=dp), DIMENSION(*), INTENT(INOUT) :: e_rho, e_ndrho local 401 e_rho(ip) = e_rho(ip) + f*r13(ip)*r13(ip) - fvw*s(ip)/rho(ip) 529 SUBROUTINE tfw_p_1(rhoa, grhoa, r13a, sa, e_rho, e_ndrho, npoints) argument 532 REAL(KIND=dp), DIMENSION(*), INTENT(INOUT) :: e_rho, e_ndrho local [all …]
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H A D | xc_xbr_pbe_lda_hole_t_c_lr.F | 193 e_rho, e_tau, laplace_rho, norm_drho, & local 213 e_rho => dummy 226 CALL xc_derivative_get(deriv, deriv_data=e_rho) 256 … laplace_rho=laplace_rho, tau=tau, e_0=e_0, e_rho=e_rho, e_ndrho=e_ndrho, & 287 SUBROUTINE xbr_pbe_lda_hole_tc_lr_lda_calc(rho, norm_drho, laplace_rho, tau, e_0, e_rho, & argument 292 … REAL(kind=dp), DIMENSION(1:npoints), INTENT(inout) :: e_laplace_rho, e_tau, e_ndrho, e_rho, e_0 local 414 e_rho(ip) = e_rho(ip) + (Fermi*e_rho_pbe + dFermi_drho*e_0_pbe + & 544 … laplace_rho=laplace_rhoa, tau=tau_a, e_0=e_0, e_rho=e_rhoa, e_ndrho=e_ndrhoa, & 581 SUBROUTINE xbr_pbe_lda_hole_tc_lr_lsd_calc(rho, norm_drho, laplace_rho, tau, e_0, e_rho, & argument 586 … REAL(kind=dp), DIMENSION(1:npoints), INTENT(inout) :: e_laplace_rho, e_tau, e_ndrho, e_rho, e_0 local [all …]
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H A D | xc_xbecke88.F | 153 e_rho => dummy 171 CALL xc_derivative_get(deriv, deriv_data=e_rho) 214 e_0=e_0, e_rho=e_rho, e_ndrho=e_ndrho, e_rho_rho=e_rho_rho, & 259 e_ndrho, e_rho, e_0 local 337 e_rho(ii) = e_rho(ii) & 378 e_rho(ii) = e_rho(ii) & 420 e_rho(ii) = e_rho(ii) & 555 e_rho(ii) = e_rho(ii) & 681 e_rho(i)%array => dummy 700 CALL xc_derivative_get(deriv, deriv_data=e_rho(1)%array) [all …]
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H A D | xc_hcth.F | 126 REAL(kind=dp), DIMENSION(:, :, :), POINTER :: e_0, e_ndrho, e_rho, norm_drho, rho local 129 NULLIFY (bo, e_0, e_ndrho, e_rho, norm_drho, rho) 146 CALL xc_derivative_get(deriv, deriv_data=e_rho) 155 e_0=e_0, e_rho=e_rho, e_ndrho=e_ndrho, & 182 SUBROUTINE hcth_lda_calc(iparset, rho, norm_drho, e_0, e_rho, e_ndrho, & argument 186 REAL(KIND=dp), DIMENSION(*), INTENT(INOUT) :: e_0, e_rho, e_ndrho local 409 e_rho(ii) = e_rho(ii) + vxss*gxss + exss*dgxssdrho + &
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H A D | xc_perdew_wang.F | 152 REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: dummy, e_0, e_rho, e_rho_rho, & local 157 NULLIFY (bo, rho, e_0, e_rho, e_rho_rho, e_rho_rho_rho, dummy) 171 e_rho => dummy 183 CALL xc_derivative_get(deriv, deriv_data=e_rho) 199 CALL perdew_wang_lda_calc(rho, e_0, e_rho, e_rho_rho, e_rho_rho_rho, & 217 SUBROUTINE perdew_wang_lda_calc(rho, e_0, e_rho, e_rho_rho, e_rho_rho_rho, npoints, order, scale) argument 220 REAL(KIND=dp), DIMENSION(*), INTENT(inout) :: e_0, e_rho, e_rho_rho, e_rho_rho_rho local 243 e_rho(k) = e_rho(k) + ed(0) + rho(k)*ed(1)
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H A D | xc_perdew86.F | 129 e_ndrho_ndrho_ndrho, e_rho, e_rho_ndrho, e_rho_ndrho_ndrho, e_rho_rho, e_rho_rho_ndrho, & local 134 NULLIFY (bo, rho, e_0, e_rho, e_ndrho, & 165 CALL xc_derivative_get(deriv, deriv_data=e_rho) 170 CALL p86_u_1(rho, grho, rs, e_rho, & 258 SUBROUTINE p86_u_1(rho, grho, rs, e_rho, e_ndrho, npoints) argument 261 REAL(KIND=dp), DIMENSION(*), INTENT(INOUT) :: e_rho, e_ndrho local 288 e_rho(ip) = e_rho(ip) + ff*g*dcr - ff*g*cr*dphir - ff*g*cr*f43*or
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H A D | xc_xalpha.F | 159 REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: e_0, e_rho, e_rho_rho, e_rho_rho_rho, & local 188 CALL xc_derivative_get(deriv, deriv_data=e_rho) 190 CALL xalpha_lda_1(npoints, rho, r13, e_rho, sx) 235 REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: e_0, e_rho, e_rho_rho, e_rho_rho_rho local 270 CALL xc_derivative_get(deriv, deriv_data=e_rho) 273 e_rho, sx)
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H A D | xc_libxc.F | 415 e_rho => dummy 1206 e_rho(ii) = e_rho(ii) + sc*vrho(1) 1216 e_rho(ii) = e_rho(ii) + sc*vrho(1) 1236 e_rho(ii) = e_rho(ii) + sc*vrho(1) 1256 e_rho(ii) = e_rho(ii) + sc*vrho(1) 1280 e_rho(ii) = e_rho(ii) + sc*vrho(1) 1298 e_rho(ii) = e_rho(ii) + sc*vrho(1) 1342 e_rho(ii) = e_rho(ii) + sc*vrho(1) 1373 e_rho(ii) = e_rho(ii) + sc*vrho(1) 1395 e_rho(ii) = e_rho(ii) + sc*vrho(1) [all …]
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