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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/xc/
H A Dxc_xbr_pbe_lda_hole_t_c_lr.F310 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 …]
H A Dxc_lyp.F282 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 …]
H A Dxc_lyp_adiabatic.F221 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 …]
H A Dxc_xpbe_hole_t_c_lr.F251 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)
H A Dxc_tpss.F416 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 …]
H A Dxc_xbecke_roussel.F299 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 …]
H A Dxc_xbecke88_long_range.F274 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)
H A Dxc_xwpbe.F276 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 …]
H A Dxc_xbecke88_lr_adiabatic.F418 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 …]
/dports/science/cp2k-data/cp2k-7.1.0/src/xc/
H A Dxc_xbr_pbe_lda_hole_t_c_lr.F310 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 …]
H A Dxc_lyp.F282 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 …]
H A Dxc_lyp_adiabatic.F221 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 …]
H A Dxc_xpbe_hole_t_c_lr.F251 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)
H A Dxc_tpss.F416 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 …]
H A Dxc_xbecke_roussel.F299 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 …]
H A Dxc_xbecke88_long_range.F274 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)
H A Dxc_xwpbe.F276 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 …]
H A Dxc_xbecke88_lr_adiabatic.F418 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 …]