/dports/science/libxc/libxc-5.0.0/maple/gga_exc/ |
H A D | gga_c_gapc.mpl | 41 + (2*f_pw(rs, z)*gap_eps_1(rs, par) - gap_C(rs, par)*gap_eps_2(rs, par)) 42 / (2*(gap_C(rs, par)*gap_eps_1(rs, par) - f_pw(rs, z)^2)): 45 - (2*gap_eps_1(rs, par)^2 - f_pw(rs, z)*gap_eps_2(rs, par)) 46 / (2*(gap_C(rs, par)*gap_eps_1(rs, par) - f_pw(rs, z)^2)): 67 / (gap_c1(rs, z, par) - gap_c2(rs, z, par)*f_pw(rs, z)): 71 + (f_pw(rs, z) + gap_c1(rs, z, par)*gap_G(rs, z, xt, par))
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H A D | gga_c_sogga11.mpl | 24 sogga11_yy := (rs, z, xt) -> -malpha*mphi(z)*xt^2/(rs*f_pw(rs, z)): 33 f_pw(rs, z)*(sogga11_t0(rs, z, xt) + sogga11_t1(rs, z, xt)):
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H A D | gga_c_pbe.mpl | 35 mbeta(rs, t)/(mgamma*(exp(-f_pw(rs, z)/(mgamma*mphi(z)^3)) - 1)): 44 f_pw(rs, z) + fH(rs, z, tp(rs, z, xt)):
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H A D | gga_c_pw91.mpl | 23 A := (rs, z) -> pw91_c2/(exp(-2*pw91_alpha*f_pw(rs, z)/(mphi(z)^3*pw91_beta^2)) - 1): 46 f_pw(rs, z) + H0(rs, z, tt(rs, z, xt)) + H1(rs, z, tt(rs, z, xt)):
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H A D | gga_c_bmk.mpl | 23 b97_f(f_pw, 0.2, params_a_c_ss, 0.006, params_a_c_ab,
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H A D | gga_xc_b97.mpl | 28 + b97_f(f_pw, 0.2, params_a_c_ss, 0.006, params_a_c_ab,
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H A D | gga_c_zpbeint.mpl | 24 f_pw(rs, z) + ff(z, tp(rs, z, xt))*fH(rs, z, tp(rs, z, xt)):
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H A D | gga_c_am05.mpl | 25 f := (rs, z, xt, xs0, xs1) -> f_pw(rs, z)*(
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H A D | hyb_gga_xc_wb97.mpl | 35 b97_f(f_pw, 0.2, params_a_c_ss, 0.006, params_a_c_ab, rs, z, xs0, xs1):
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H A D | gga_c_zvpbeint.mpl | 31 f_pw(rs, z) + zvpbeint_ff(rs, z, tp(rs, z, xt))*fH(rs, z, tp(rs, z, xt)):
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/dports/science/libxc/libxc-5.0.0/maple/mgga_exc/ |
H A D | mgga_c_bc95.mpl | 28 f_pw(rs, 1)*bc95_gpar(xs0, ts0): 33 + lda_stoll_par(f_pw, rs, z, 1) * bc95_gpar(xs0, ts0) 34 + lda_stoll_par(f_pw, rs, -z, -1) * bc95_gpar(xs1, ts1): 37 lda_stoll_perp(f_pw, rs, z) * bc95_gperp(xs0, xs1):
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H A D | mgga_xc_b98.mpl | 33 + f_pw(rs, 1) 41 + lda_stoll_par(f_pw, rs, z, 1) 43 + lda_stoll_par(f_pw, rs, -z, -1) 45 + lda_stoll_perp(f_pw, rs, z)
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H A D | mgga_c_kcis.mpl | 26 kcis_gga0 := (rs, xt) -> f_pw(rs, 0)/(1 + kcis_beta*log(1 + kcis_t(rs, xt)^2/m_abs(f_pw(rs, 0)))): 29 kcis_gga1 := (rs, xt) -> f_pw(rs, 1)/(1 + kcis_beta*log(1 + 2^(-1/3)*kcis_t(rs, xt)^2/m_abs(f_pw(rs…
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H A D | mgga_c_m05.mpl | 26 + f_pw(rs, 1) 33 + lda_stoll_par(f_pw, rs, z, 1) 42 + lda_stoll_perp(f_pw, rs, z)
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H A D | mgga_c_vsxc.mpl | 25 + f_pw(rs, 1) 32 + lda_stoll_par(f_pw, rs, z, 1) 42 + lda_stoll_perp(f_pw, rs, z)
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H A D | mgga_c_m08.mpl | 28 * f_pw(rs, z) 30 * (f_pbe(rs, z, xt, xs0, xs1) - f_pw(rs, z)):
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H A D | mgga_xc_cc06.mpl | 24 (f_lda_x(rs, z) + f_pw(rs, z))*(1 +
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/dports/science/libxc/libxc-5.0.0/maple/ |
H A D | b97mv.mpl | 27 … + f_pw(rs, 1) * b97mv_g(b97mv_gamma_ss, b97mv_wx_ss, b97mv_par_ss, b97mv_par_n, xs0, ts0, 0): 32 …+ lda_stoll_par(f_pw , rs, z, 1) * b97mv_g(b97mv_gamma_ss, b97mv_wx_ss, b97mv_par_ss, b97mv_p… 33 …+ lda_stoll_par(f_pw , rs, -z, -1) * b97mv_g(b97mv_gamma_ss, b97mv_wx_ss, b97mv_par_ss, b97mv_p… 36 lda_stoll_perp(f_pw, rs, z)
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/dports/science/libxc/libxc-5.0.0/maple/lda_exc/ |
H A D | lda_c_pw.mpl | 41 f_pw := (rs, zeta) -> 45 f := (rs, zeta) -> f_pw(rs, zeta):
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H A D | lda_c_pmgb06.mpl | 96 + 6*pmgb_b0(rs)^4*f_pw(rs, z): 102 pmgb_b0(rs)^8*pmgb_C2(rs, z) + 4*pmgb_b0(rs)^6*f_pw(rs, z): 105 pmgb_b0(rs)^8*f_pw(rs, z):
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H A D | lda_xc_bn05.mpl | 22 f_lda_x_erf(rs, z) + f_pw(rs, z)*bn05_A/(bn05_C0 + bn05_C1*rs + rs^2):
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/dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/src/ |
H A D | fix_wall_gran_base.h | 202 double force_old[3]={}, f_pw[3]; variable 347 vectorSubtract3D(f,force_old,f_pw); 350 … vectorAdd3D (wg->fix_wallforce()->array_atom[ip], f_pw, wg->fix_wallforce()->array_atom[ip]); 358 fix_mesh->add_particle_contribution (ip,f_pw,delta,iTri,vwall);
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