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Searched refs:e_rho (Results 1 – 25 of 59) sorted by relevance

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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/xc/
H A Dxc_optx.F120 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 …]
H A Dxc_xlda_hole_t_c_lr.F156 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 …]
H A Dxc_thomas_fermi.F153 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 …]
H A Dxc_xbeef.F143 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 …]
H A Dxc_tfw.F136 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 …]
H A Dxc_xbr_pbe_lda_hole_t_c_lr.F193 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 …]
H A Dxc_xbecke88.F153 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 …]
H A Dxc_hcth.F126 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 + &
H A Dxc_perdew_wang.F152 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)
H A Dxc_perdew86.F129 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
H A Dxc_xalpha.F159 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)
H A Dxc_libxc.F415 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 …]
H A Dxc_xpbe_hole_t_c_lr.F181 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 …]
/dports/science/cp2k-data/cp2k-7.1.0/src/xc/
H A Dxc_optx.F120 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 …]
H A Dxc_xlda_hole_t_c_lr.F156 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 …]
H A Dxc_thomas_fermi.F153 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 …]
H A Dxc_xbeef.F143 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 …]
H A Dxc_tfw.F136 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 …]
H A Dxc_xbr_pbe_lda_hole_t_c_lr.F193 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 …]
H A Dxc_xbecke88.F153 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 …]
H A Dxc_hcth.F126 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 + &
H A Dxc_perdew_wang.F152 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)
H A Dxc_perdew86.F129 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
H A Dxc_xalpha.F159 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)
H A Dxc_libxc.F415 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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