/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/xc/ |
H A D | xc_xbr_pbe_lda_hole_t_c_lr.F | 310 my_ndrho = 0.5_dp*MAX(norm_drho(ip), EPSILON(0.0_dp)*1.e4_dp) 320 t8 = my_ndrho**2 365 my_ndrho = my_ndrho*2.0_dp 373 t6 = my_ndrho*t4 387 my_ndrho, sscale, sx, R, grad_deriv) 391 my_ndrho, sscale, sx, R, grad_deriv) 604 my_ndrho = MAX(norm_drho(ip), EPSILON(0.0_dp)*1.e4_dp) 613 t8 = my_ndrho**2 650 my_ndrho = my_ndrho*2.0_dp 658 t6 = my_ndrho*t4 [all …]
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H A D | xc_lyp.F | 282 my_ndrho = norm_drho(ii) 293 t22 = my_ndrho**2 341 t112 = my_rho_1_3*my_ndrho 344 my_ndrho*c*d 358 my_ndrho = norm_drho(ii) 369 t22 = my_ndrho**2 418 my_ndrho*c*d 459 t215 = t13*my_ndrho*d 938 my_ndrho = norm_drho(ii) 972 t40 = my_ndrho**2 [all …]
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H A D | xc_lyp_adiabatic.F | 221 REAL(kind=dp) :: cf, my_ndrho, my_rho, t10, t107, t11, t117, t12, t122, t125, t13, t14, t15, & local 234 my_ndrho = norm_drho(ii) 246 t15 = my_ndrho**2 308 t195 = t14*my_ndrho*t25 312 *t180*t13*t37*my_ndrho*t25*d + 0.27777777777777777778e-1_dp* & 313 t51*t14*my_ndrho*t63) 469 REAL(KIND=dp) :: cf, my_ndrho, my_ndrhoa, my_ndrhob, my_rhoa, my_rhob, t1, t10, t100, t102, & local 489 my_ndrho = norm_drho(ii) 519 t42 = my_ndrho**2 665 … t421 = REAL(2*t25*t41*my_ndrho, dp) - 0.1333333333e1_dp*REAL(t19, dp)*REAL(my_ndrho, dp) [all …]
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H A D | xc_xpbe_hole_t_c_lr.F | 251 REAL(dp) :: my_ndrho, my_rho local 260 my_ndrho = MAX(norm_drho(ip), EPSILON(0.0_dp)*1.e4_dp) 267 t6 = my_ndrho*t4 278 my_ndrho, sscale, sx, R, order) 282 my_ndrho, sscale, sx, R, order) 422 REAL(dp) :: my_ndrho, my_rho local 431 my_ndrho = 2.0_dp*MAX(norm_drho(ip), 0.0_dp) 439 t6 = my_ndrho*t4 451 my_ndrho, sscale, sx, R, order) 455 my_ndrho, sscale, sx, R, order)
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H A D | xc_tpss.F | 416 my_ndrho = norm_drho(ii) 421 e_rho(ii) = e_rho(ii) + my_tau*my_ndrho 423 e_tau(ii) = e_tau(ii) + my_rho*my_ndrho 470 my_ndrho = norm_drho(ii) 473 t254 = my_ndrho**2 480 my_ndrho = SQRT(m) 495 t21 = my_ndrho*t20 503 t28 = my_ndrho*t27 588 t235 = my_ndrho*t234 806 tau_wnorm_drho = my_ndrho*t7/0.4e1_dp [all …]
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H A D | xc_xbecke_roussel.F | 299 my_ndrho = 0.5_dp*MAX(norm_drho(ip), EPSILON(0.0_dp)*1.e4_dp) 308 t8 = my_ndrho**2 317 CALL x_br_lsd_y_lte_0(my_rho, my_ndrho, my_tau, my_laplace_rho, e_0(ip), & 325 CALL x_br_lsd_y_gt_0(my_rho, my_ndrho, my_tau, my_laplace_rho, e_0(ip), & 335 CALL x_br_lsd_y_lte_0_cutoff(my_rho, my_ndrho, my_tau, my_laplace_rho, e_0(ip), & 343 CALL x_br_lsd_y_gt_0_cutoff(my_rho, my_ndrho, my_tau, my_laplace_rho, e_0(ip), & 520 REAL(dp) :: my_laplace_rho, my_ndrho, my_rho, & local 531 my_ndrho = MAX(norm_drho(ip), EPSILON(0.0_dp)*1.e4_dp) 540 t8 = my_ndrho**2 548 CALL x_br_lsd_y_lte_0(my_rho, my_ndrho, my_tau, my_laplace_rho, e_0(ip), & [all …]
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H A D | xc_xbecke88_long_range.F | 274 REAL(kind=dp) :: Cx, epsilon_rho43, my_epsilon_rho, my_ndrho, my_rho, t1, t10, t100, t1002, & local 305 my_ndrho = norm_drho(ii)*0.5_dp 311 xx = my_ndrho*MAX(t3, epsilon_rho43) 312 t5 = my_ndrho**2 317 t11 = beta*my_ndrho 509 t393 = beta*t5*my_ndrho 681 *t244*my_ndrho/t657/t7*t669) 801 … *t250*my_ndrho + 0.180e2_dp*t393/t657*t669)
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H A D | xc_xwpbe.F | 276 my_ndrho = MAX(norm_drho(ip), 0.0_dp) 286 t6 = my_ndrho*t4 300 my_ndrho, sscale, sx0, order) 304 my_ndrho, sscale, sx0, order) 312 my_ndrho, omega, sscale, sx, order) 316 my_ndrho, omega, sscale, sx, order) 320 my_ndrho, omega, sscale, sx, order) 5421 my_ndrho = 2.0_dp*MAX(norm_drho(ip), 0.0_dp) 5431 t6 = my_ndrho*t4 5445 my_ndrho, sscale, sx0, order) [all …]
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H A D | xc_xbecke88_lr_adiabatic.F | 418 my_ndrho = norm_drho(ii)*0.5_dp 424 t6 = my_ndrho**2 441 t24 = beta*my_ndrho 445 t31 = LOG(my_ndrho*t25*t27 + SQRT((my_ndrho*t25*t27)**0.2e1_dp + & 506 t122 = my_ndrho*t11 508 t126 = -4*my_ndrho*t107*t27 + 4*t122*t123 625 t356 = my_ndrho*t219 629 t365 = t6*my_ndrho 911 t1040 = my_ndrho*t764 916 t1054 = beta*t785*my_ndrho [all …]
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/dports/science/cp2k-data/cp2k-7.1.0/src/xc/ |
H A D | xc_xbr_pbe_lda_hole_t_c_lr.F | 310 my_ndrho = 0.5_dp*MAX(norm_drho(ip), EPSILON(0.0_dp)*1.e4_dp) 320 t8 = my_ndrho**2 365 my_ndrho = my_ndrho*2.0_dp 373 t6 = my_ndrho*t4 387 my_ndrho, sscale, sx, R, grad_deriv) 391 my_ndrho, sscale, sx, R, grad_deriv) 604 my_ndrho = MAX(norm_drho(ip), EPSILON(0.0_dp)*1.e4_dp) 613 t8 = my_ndrho**2 650 my_ndrho = my_ndrho*2.0_dp 658 t6 = my_ndrho*t4 [all …]
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H A D | xc_lyp.F | 282 my_ndrho = norm_drho(ii) 293 t22 = my_ndrho**2 341 t112 = my_rho_1_3*my_ndrho 344 my_ndrho*c*d 358 my_ndrho = norm_drho(ii) 369 t22 = my_ndrho**2 418 my_ndrho*c*d 459 t215 = t13*my_ndrho*d 938 my_ndrho = norm_drho(ii) 972 t40 = my_ndrho**2 [all …]
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H A D | xc_lyp_adiabatic.F | 221 REAL(kind=dp) :: cf, my_ndrho, my_rho, t10, t107, t11, t117, t12, t122, t125, t13, t14, t15, & local 234 my_ndrho = norm_drho(ii) 246 t15 = my_ndrho**2 308 t195 = t14*my_ndrho*t25 312 *t180*t13*t37*my_ndrho*t25*d + 0.27777777777777777778e-1_dp* & 313 t51*t14*my_ndrho*t63) 469 REAL(KIND=dp) :: cf, my_ndrho, my_ndrhoa, my_ndrhob, my_rhoa, my_rhob, t1, t10, t100, t102, & local 489 my_ndrho = norm_drho(ii) 519 t42 = my_ndrho**2 665 … t421 = REAL(2*t25*t41*my_ndrho, dp) - 0.1333333333e1_dp*REAL(t19, dp)*REAL(my_ndrho, dp) [all …]
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H A D | xc_xpbe_hole_t_c_lr.F | 251 REAL(dp) :: my_ndrho, my_rho local 260 my_ndrho = MAX(norm_drho(ip), EPSILON(0.0_dp)*1.e4_dp) 267 t6 = my_ndrho*t4 278 my_ndrho, sscale, sx, R, order) 282 my_ndrho, sscale, sx, R, order) 422 REAL(dp) :: my_ndrho, my_rho local 431 my_ndrho = 2.0_dp*MAX(norm_drho(ip), 0.0_dp) 439 t6 = my_ndrho*t4 451 my_ndrho, sscale, sx, R, order) 455 my_ndrho, sscale, sx, R, order)
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H A D | xc_tpss.F | 416 my_ndrho = norm_drho(ii) 421 e_rho(ii) = e_rho(ii) + my_tau*my_ndrho 423 e_tau(ii) = e_tau(ii) + my_rho*my_ndrho 470 my_ndrho = norm_drho(ii) 473 t254 = my_ndrho**2 480 my_ndrho = SQRT(m) 495 t21 = my_ndrho*t20 503 t28 = my_ndrho*t27 588 t235 = my_ndrho*t234 806 tau_wnorm_drho = my_ndrho*t7/0.4e1_dp [all …]
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H A D | xc_xbecke_roussel.F | 299 my_ndrho = 0.5_dp*MAX(norm_drho(ip), EPSILON(0.0_dp)*1.e4_dp) 308 t8 = my_ndrho**2 317 CALL x_br_lsd_y_lte_0(my_rho, my_ndrho, my_tau, my_laplace_rho, e_0(ip), & 325 CALL x_br_lsd_y_gt_0(my_rho, my_ndrho, my_tau, my_laplace_rho, e_0(ip), & 335 CALL x_br_lsd_y_lte_0_cutoff(my_rho, my_ndrho, my_tau, my_laplace_rho, e_0(ip), & 343 CALL x_br_lsd_y_gt_0_cutoff(my_rho, my_ndrho, my_tau, my_laplace_rho, e_0(ip), & 520 REAL(dp) :: my_laplace_rho, my_ndrho, my_rho, & local 531 my_ndrho = MAX(norm_drho(ip), EPSILON(0.0_dp)*1.e4_dp) 540 t8 = my_ndrho**2 548 CALL x_br_lsd_y_lte_0(my_rho, my_ndrho, my_tau, my_laplace_rho, e_0(ip), & [all …]
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H A D | xc_xbecke88_long_range.F | 274 REAL(kind=dp) :: Cx, epsilon_rho43, my_epsilon_rho, my_ndrho, my_rho, t1, t10, t100, t1002, & local 305 my_ndrho = norm_drho(ii)*0.5_dp 311 xx = my_ndrho*MAX(t3, epsilon_rho43) 312 t5 = my_ndrho**2 317 t11 = beta*my_ndrho 509 t393 = beta*t5*my_ndrho 681 *t244*my_ndrho/t657/t7*t669) 801 … *t250*my_ndrho + 0.180e2_dp*t393/t657*t669)
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H A D | xc_xwpbe.F | 276 my_ndrho = MAX(norm_drho(ip), 0.0_dp) 286 t6 = my_ndrho*t4 300 my_ndrho, sscale, sx0, order) 304 my_ndrho, sscale, sx0, order) 312 my_ndrho, omega, sscale, sx, order) 316 my_ndrho, omega, sscale, sx, order) 320 my_ndrho, omega, sscale, sx, order) 5421 my_ndrho = 2.0_dp*MAX(norm_drho(ip), 0.0_dp) 5431 t6 = my_ndrho*t4 5445 my_ndrho, sscale, sx0, order) [all …]
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H A D | xc_xbecke88_lr_adiabatic.F | 418 my_ndrho = norm_drho(ii)*0.5_dp 424 t6 = my_ndrho**2 441 t24 = beta*my_ndrho 445 t31 = LOG(my_ndrho*t25*t27 + SQRT((my_ndrho*t25*t27)**0.2e1_dp + & 506 t122 = my_ndrho*t11 508 t126 = -4*my_ndrho*t107*t27 + 4*t122*t123 625 t356 = my_ndrho*t219 629 t365 = t6*my_ndrho 911 t1040 = my_ndrho*t764 916 t1054 = beta*t785*my_ndrho [all …]
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