1C> \ingroup nwxc 2C> @{ 3C> 4C> \file nwxcm_c_vwn3.F 5C> The nwxcm_c_vwn3 functional 6C> 7C> @} 8C> 9C> \ingroup nwxc_priv 10C> @{ 11C> 12C> \brief Evaluate the nwxcm_c_vwn3 functional [1] 13C> 14C> \f{eqnarray*}{ 15C> {\it t_1} &=& \rho_\beta+\rho_\alpha\\\\ 16C> {\it t_2} &=& {\it t_1}^{0.3333333333333333}\\\\ 17C> {\it t_3} &=& {{1}\over{\sqrt{{\it t_2}}}}\\\\ 18C> {\it t_4} &=& 1.575246635799487\,{\it t_3}\\\\ 19C> {\it t_5} &=& \arctan \left({{6.15199081975908}\over{{\it t_4} 20C> +3.72744}}\right)\\\\ 21C> {\it t_6} &=& 0.7876233178997433\,{\it t_3}\\\\ 22C> {\it t_7} &=& {{1}\over{{\it t_2}}}\\\\ 23C> {\it t_8} &=& 0.6203504908994001\,{\it t_7}\\\\ 24C> {\it t_9} &=& {{1}\over{\left| 2.935818660072219\,{\it t_3}+{ 25C> \it t_8}+12.9352\right| }}\\\\ 26C> {\it t_{10}} &=& \log \left(1.0\,\left({\it t_6} 27C> +0.10498\right)^2\,{\it t_9}\right)\\\\ 28C> {\it t_{11}} &=& \left| {\it t_7}\right| \\\\ 29C> {\it t_{12}} &=& \log \left(0.6203504908994001\,{\it t_{11}} 30C> \,{\it t_9}\right)\\\\ 31C> {\it t_{13}} &=& \rho_\alpha-\rho_\beta\\\\ 32C> {\it t_{14}} &=& {{1}\over{{\it t_1}}}\\\\ 33C> {\it t_{15}} &=& {{1}\over{\left| 5.560951426165705\,{\it t_3} 34C> +{\it t_8}+18.0578\right| }}\\\\ 35C> {\it t_{16}} &=& \arctan \left({{6.692072046645942}\over{{ 36C> \it t_4}+1.06835}}\right)\\\\ 37C> {\it t_{17}} &=& {{1}\over{\left| 0.8414573716781907\,{\it t_3} 38C> +{\it t_8}+11.4813\right| }}\\\\ 39C> {\it t_{18}} &=& \log \left(1.0\,\left({\it t_6} 40C> +0.228344\right)^2\,{\it t_{17}}\right)\\\\ 41C> {\it t_{19}} &=& \log \left(0.6203504908994001\,{\it t_{11}} 42C> \,{\it t_{17}}\right)\\\\ 43C> {\it t_{20}} &=& {{1}\over{\left| 10.29581201158544\,{\it t_3} 44C> +{\it t_8}+42.7198\right| }}\\\\ 45C> {\it t_{21}} &=& {{1}\over{\left| 15.84942278842832\,{\it t_3} 46C> +{\it t_8}+101.578\right| }}\\\\ 47C> {\it t_{22}} &=& 0.01554535\,\log \left(0.6203504908994001\,{ 48C> \it t_{11}}\,{\it t_{21}}\right)+0.002667310007273315 49C> \,\log \left(1.0\,\left({\it t_6}+0.743294\right)^2\,{ 50C> \it t_{21}}\right)-0.0310907\,\log \left(0.6203504908994001 51C> \,{\it t_{11}}\,{\it t_{20}}\right)-0.004431373767749538 52C> \,\log \left(1.0\,\left({\it t_6}+0.409286\right)^2\,{ 53C> \it t_{20}}\right)+0.6188180297906176\,\arctan 54C> \left({{1.171685277708971}\over{{\it t_4}+20.1231}}\right) 55C> -20.52197293770518\,\arctan \left({{0.0448998886415768} 56C> \over{{\it t_4}+13.072}}\right)\\\\ 57C> {\it t_{23}} &=& \rho_s^{0.3333333333333333}\\\\ 58C> {\it t_{24}} &=& {{1}\over{\sqrt{{\it t_{23}}}}}\\\\ 59C> {\it t_{25}} &=& {{1}\over{{\it t_{23}}}}\\\\ 60C> {\it t_{26}} &=& 0.6203504908994001\,{\it t_{25}}\\\\ 61C> {\it t_{27}} &=& {{1}\over{\left| {\it t_{26}} 62C> +2.935818660072219\,{\it t_{24}}+12.9352\right| }}\\\\ 63C> {\it t_{28}} &=& \left| {\it t_{25}}\right| \\\\ 64C> {\it t_{29}} &=& \log \left(0.6203504908994001\,{\it t_{27}} 65C> \,{\it t_{28}}\right)\\\\ 66C> {\it t_{30}} &=& 0.7876233178997433\,{\it t_{24}}\\\\ 67C> {\it t_{31}} &=& \log \left(1.0\,{\it t_{27}}\,\left({\it t_{30}} 68C> +0.10498\right)^2\right)\\\\ 69C> {\it t_{32}} &=& 1.575246635799487\,{\it t_{24}}\\\\ 70C> {\it t_{33}} &=& \arctan \left({{6.15199081975908}\over{{ 71C> \it t_{32}}+3.72744}}\right)\\\\ 72C> {\it t_{34}} &=& {{1}\over{\left| {\it t_{26}} 73C> +5.560951426165705\,{\it t_{24}}+18.0578\right| }}\\\\ 74C> {\it t_{35}} &=& {{1}\over{\left| {\it t_{26}} 75C> +0.8414573716781907\,{\it t_{24}}+11.4813\right| }}\\\\ 76C> {\it t_{36}} &=& \log \left(0.6203504908994001\,{\it t_{35}} 77C> \,{\it t_{28}}\right)\\\\ 78C> {\it t_{37}} &=& \log \left(1.0\,{\it t_{35}}\,\left({\it t_{30}} 79C> +0.228344\right)^2\right)\\\\ 80C> {\it t_{38}} &=& \arctan \left({{6.692072046645942}\over{{ 81C> \it t_{32}}+1.06835}}\right)\\\\ 82C> {\it t_{39}} &=& {{1}\over{\left| {\it t_{26}} 83C> +10.29581201158544\,{\it t_{24}}+42.7198\right| }}\\\\ 84C> {\it t_{40}} &=& {{1}\over{\left| {\it t_{26}} 85C> +15.84942278842832\,{\it t_{24}}+101.578\right| }}\\\\ 86C> {\it t_{41}} &=& 0.6188180297906176\,\arctan 87C> \left({{1.171685277708971}\over{{\it t_{32}}+20.1231}}\right) 88C> -20.52197293770518\,\arctan \left({{0.0448998886415768} 89C> \over{{\it t_{32}}+13.072}}\right)+0.002667310007273315 90C> \,\log \left(1.0\,{\it t_{40}}\,\left({\it t_{30}} 91C> +0.743294\right)^2\right)-0.004431373767749538\,\log \left(1.0 92C> \,{\it t_{39}}\,\left({\it t_{30}}+0.409286\right)^2\right) 93C> +0.01554535\,\log \left(0.6203504908994001\,{\it t_{40}}\,{ 94C> \it t_{28}}\right)-0.0310907\,\log \left(0.6203504908994001 95C> \,{\it t_{39}}\,{\it t_{28}}\right)\\\\ 96C> f &=& 1.0\,{\it t_1}\,\left({{1.125\,\left(\left({\it t_{13}} 97C> \,{\it t_{14}}+1.0\right)^{{{4}\over{3}}}+\left(1.0-{ 98C> \it t_{13}}\,{\it t_{14}}\right)^{{{4}\over{3}}}-2.0\right) 99C> \,\left(0.01554535\,\log \left(0.6203504908994001\,{ 100C> \it t_{11}}\,{\it t_{15}}\right)+0.002247867095542611 101C> \,\log \left(1.0\,\left({\it t_6}+0.325\right)^2\,{ 102C> \it t_{15}}\right)-0.0310907\,{\it t_{12}} 103C> -9.690227711544375 \times 10^{-4}\,{\it t_{10}} 104C> +0.05249139316978092\,\arctan \left({{4.730926909560114} 105C> \over{{\it t_4}+7.06042}}\right)-0.03878329487811301\,{ 106C> \it t_5}\right)\,\left({{{\it t_{13}}^4\, 107C> \left(1.709920934161365\,{\it t_{22}}+0.01688686394038963\,{ 108C> \it t_{19}}+3.649033517917767 \times 10^{-4}\,{\it t_{18}} 109C> +0.005458482358638966\,{\it t_{16}}\right)}\over{{\it t_1}^4}} 110C> -0.01688686394038963\,{\it t_{19}}-3.649033517917767 \times 10^{ 111C> -4}\,{\it t_{18}}-0.005458482358638966\,{ 112C> \it t_{16}}\right)}\over{{\it t_{22}}}}+0.0310907\,{\it t_{12}} 113C> +9.690227711544375 \times 10^{-4}\,{\it t_{10}} 114C> +0.03878329487811301\,{\it t_5}\right)\\\\ 115C> g &=& 0\\\\ 116C> G &=& 1.0\,\left({{0.5848223622634643\, 117C> \left(0.05249139316978092\,\arctan 118C> \left({{4.730926909560114}\over{{\it t_{32}}+7.06042}}\right) 119C> -0.03878329487811301\,{\it t_{33}}+0.002247867095542611 120C> \,\log \left(1.0\,{\it t_{34}}\,\left({\it t_{30}} 121C> +0.325\right)^2\right)-9.690227711544375 \times 10^{-4}\,{ 122C> \it t_{31}}+0.01554535\,\log \left(0.6203504908994001\,{ 123C> \it t_{34}}\,{\it t_{28}}\right)-0.0310907\,{ 124C> \it t_{29}}\right)\,\left(1.0\,\left(1.709920934161365\,{ 125C> \it t_{41}}+0.005458482358638966\,{\it t_{38}} 126C> +3.649033517917767 \times 10^{-4}\,{\it t_{37}} 127C> +0.01688686394038963\,{\it t_{36}}\right)-0.005458482358638966 128C> \,{\it t_{38}}-3.649033517917767 \times 10^{-4}\,{\it t_{37}} 129C> -0.01688686394038963\,{\it t_{36}}\right)}\over{{\it t_{41}}}} 130C> +0.03878329487811301\,{\it t_{33}}+9.690227711544375 \times 10^{ 131C> -4}\,{\it t_{31}}+0.0310907\,{\it t_{29}}\right)\,\rho_s\\\\ 132C> \f} 133C> 134C> Code generated with Maxima 5.34.0 [2] 135C> driven by autoxc [3]. 136C> 137C> ### References ### 138C> 139C> [1] SH Vosko, L Wilk, M Nusair, Can.J.Phys. 58, 1200 (1980) , DOI: 140C> <a href="https://doi.org/10.1139/p80-159 "> 141C> 10.1139/p80-159 </a> 142C> 143C> [2] Maxima, a computer algebra system, 144C> <a href="http://maxima.sourceforge.net/"> 145C> http://maxima.sourceforge.net/</a> 146C> 147C> [3] autoxc, revision 27097 2015-05-08 148C> 149 subroutine nwxcm_c_vwn3(param,tol_rho,ipol,nq,wght, 150 +rho,fnc,Amat) 151c $Id: $ 152#ifdef NWXC_QUAD_PREC 153 implicit real(kind=selected_real_kind(30))(a-h,o-z),integer(i-n) 154 integer, parameter :: rk=selected_real_kind(30) 155#else 156 implicit real(kind=selected_real_kind(15))(a-h,o-z),integer(i-n) 157 integer, parameter :: rk=selected_real_kind(15) 158#endif 159#include "nwxc_param.fh" 160 double precision param(*) !< [Input] Parameters of functional 161 double precision tol_rho !< [Input] The lower limit on the density 162 integer ipol !< [Input] The number of spin channels 163 integer nq !< [Input] The number of points 164 double precision wght !< [Input] The weight of the functional 165 double precision rho(nq,*) !< [Input] The density 166 double precision fnc(nq) !< [Output] The value of the functional 167c 168c Sampling Matrices for the XC Kernel 169c 170 double precision Amat(nq,*) !< [Output] The derivative wrt rho 171 integer iq 172 double precision tmp 173 double precision rhoa,rhob 174 double precision gammaaa,gammaab,gammabb 175 double precision taua,taub 176 double precision nwxcm_heaviside 177 external nwxcm_heaviside 178CDIR$ NOVECTOR 179 do iq = 1, nq 180 if (ipol.eq.1) then 181 rhoa = 0.5d0*rho(iq,R_T) 182 if (rhoa.gt.tol_rho) then 183 t1 = rhoa**3.333333333333333d-1 184 t2 = t1**5.0d-1 185 t3 = 1/t2 186 t4 = 1/t1 187 t5 = 4.9237251092134837d-1*t4 188 t6 = 1/abs(t5+2.615517080950829d+0*t3+1.29352d+1) 189 t7 = abs(t4) 190 t8 = t5+2.615517080950828d+0*t3+1.29352d+1 191 t9 = abs(t8) 192 t10 = 1/t9 193 t11 = 7.016926042943222d-1*t3+1.0498d-1 194 t12 = t11**2 195 t13 = 1.4033852085886445d+0*t3+3.72744d+0 196 t14 = 1/t7 197 t15 = 1/t2**3 198 t16 = 1/rhoa**6.666666666666667d-1 199 t17 = -2.1795975674590234d-1*t15*t16-8.206208515355806d-2/rh 200 1 oa**1.3333333333333333d+0 201 t18 = 1/t8 202 t19 = 1/t13**2 203 fnc(iq) = 2.0d+0*rhoa*(3.10907d-2*log(4.9237251092134837d-1* 204 1 t6*t7)+9.690227711544375d-4*log(1.0d+0*(7.016926042943223 205 2 d-1*t3+1.0498d-1)**2*t6)+3.8783294878113006d-2*atan(6.151 206 3 99081975908d+0/(1.4033852085886447d+0*t3+3.72744d+0)))*wg 207 4 ht+fnc(iq) 208 Amat(iq,D1_RA) = 2.0d+0*rhoa*(6.314467057030004d-2*t14*(-4.9 209 1 237251092134837d-1*t10*t17*t18*t7-8.206208515355806d-2*t1 210 2 0*t14/rhoa**1.6666666666666666d+0)*t9+9.690227711544375d- 211 3 4*(-1.0d+0*t10*t12*t17*t18-1.1694876738238703d-1*t10*t11* 212 4 t15*t16)*t9/t12+2.790332964441521d-2*t15*t16*t19/(3.78469 213 5 9104639999d+1*t19+1))*wght+1.0d+0*(3.10907d-2*log(4.92372 214 6 51092134837d-1*t10*t7)+3.8783294878113006d-2*atan(6.15199 215 7 081975908d+0/t13)+9.690227711544375d-4*log(1.0d+0*t10*t12 216 8 ))*wght+Amat(iq,D1_RA) 217 endif ! rhoa.gt.tol_rho 218 else ! ipol.eq.1 219 rhoa = rho(iq,R_A) 220 rhob = rho(iq,R_B) 221 if (rhoa.gt.tol_rho.and.rhob.gt.tol_rho) then 222 t1 = rhob+rhoa 223 t2 = t1**3.333333333333333d-1 224 t3 = t2**5.0d-1 225 t4 = 1/t3 226 t5 = 1.5752466357994865d+0*t4 227 t6 = t5+3.72744d+0 228 t7 = atan(6.15199081975908d+0/t6) 229 t8 = 7.876233178997433d-1*t4 230 t9 = t8+1.0498d-1 231 t10 = t9**2 232 t11 = 1/t2 233 t12 = 6.203504908994001d-1*t11 234 t13 = 2.935818660072219d+0*t4+t12+1.29352d+1 235 t14 = abs(t13) 236 t15 = 1/t14 237 t16 = log(1.0d+0*t10*t15) 238 t17 = abs(t11) 239 t18 = log(6.203504908994001d-1*t15*t17) 240 t19 = rhoa-rhob 241 t20 = 1/t1 242 t21 = 1.0d+0-t19*t20 243 t22 = t19*t20+1.0d+0 244 t23 = t22**1.3333333333333333d+0+t21**1.3333333333333333d+0- 245 1 2.0d+0 246 t24 = t5+7.06042d+0 247 t25 = t8+3.25d-1 248 t26 = t25**2 249 t27 = 5.560951426165704d+0*t4+t12+1.8057800000000002d+1 250 t28 = abs(t27) 251 t29 = 1/t28 252 t30 = -3.8783294878113006d-2*t7+2.2478670955426108d-3*log(1. 253 1 0d+0*t26*t29)+1.554535d-2*log(6.203504908994001d-1*t17*t2 254 2 9)+5.249139316978092d-2*atan(4.7309269095601136d+0/t24)-3 255 3 .10907d-2*t18-9.690227711544375d-4*t16 256 t31 = t5+1.0683499999999999d+0 257 t32 = atan(6.692072046645942d+0/t31) 258 t33 = t8+2.28344d-1 259 t34 = t33**2 260 t35 = 8.414573716781907d-1*t4+t12+1.14813d+1 261 t36 = abs(t35) 262 t37 = 1/t36 263 t38 = log(1.0d+0*t34*t37) 264 t39 = log(6.203504908994001d-1*t17*t37) 265 t40 = t19**4 266 t41 = 1/t1**4 267 t42 = t5+1.3072d+1 268 t43 = t5+2.0123100000000002d+1 269 t44 = t8+4.09286d-1 270 t45 = t44**2 271 t46 = 1.0295812011585444d+1*t4+t12+4.2719799999999997d+1 272 t47 = abs(t46) 273 t48 = 1/t47 274 t49 = t8+7.43294d-1 275 t50 = t49**2 276 t51 = 1.5849422788428325d+1*t4+t12+1.01578d+2 277 t52 = abs(t51) 278 t53 = 1/t52 279 t54 = 2.667310007273315d-3*log(1.0d+0*t50*t53)+1.554535d-2*l 280 1 og(6.203504908994001d-1*t17*t53)-4.431373767749538d-3*log 281 2 (1.0d+0*t45*t48)-3.10907d-2*log(6.203504908994001d-1*t17* 282 3 t48)+6.188180297906176d-1*atan(1.171685277708971d+0/t43)- 283 4 2.052197293770518d+1*atan(4.4899888641576796d-2/t42) 284 t55 = 1.709920934161365d+0*t54+1.688686394038963d-2*t39+3.64 285 1 90335179177674d-4*t38+5.458482358638966d-3*t32 286 t56 = t40*t41*t55-1.688686394038963d-2*t39-3.649033517917767 287 1 4d-4*t38-5.458482358638966d-3*t32 288 t57 = 1/t54 289 t58 = 3.8783294878113006d-2*t7+1.1250000000000002d+0*t23*t30 290 1 *t56*t57+3.10907d-2*t18+9.690227711544375d-4*t16 291 t59 = 1/t1**6.666666666666667d-1 292 t60 = 1/t3**3 293 t61 = 1/t6**2 294 t62 = 1/(3.784699104639999d+1*t61+1) 295 t63 = 6.264085709464389d-2*t59*t60*t61*t62 296 t64 = 1/t10 297 t65 = -2.067834969664667d-1/t1**1.3333333333333333d+0 298 t66 = t65-4.8930311001203647d-1*t59*t60 299 t67 = 1/t13 300 t68 = -2.625411059665811d-1*t15*t59*t60*t9-1.0d+0*t10*t15*t6 301 1 6*t67 302 t69 = 9.690227711544375d-4*t14*t64*t68 303 t70 = 1/t17 304 t71 = 1/t1**1.6666666666666666d+0 305 t72 = -2.067834969664667d-1*t15*t70*t71-6.203504908994001d-1 306 1 *t15*t17*t66*t67 307 t73 = 5.011795824473985d-2*t14*t70*t72 308 t74 = 1/t42**2 309 t75 = 1/t43**2 310 t76 = t65-1.715968668597574d+0*t59*t60 311 t77 = 1/t46 312 t78 = t65-2.641570464738054d+0*t59*t60 313 t79 = 1/t51 314 t80 = 2.667310007273315d-3*t52*(-1.0d+0*t50*t53*t78*t79-2.62 315 1 5411059665811d-1*t49*t53*t59*t60)/t50+2.5058979122369923d 316 2 -2*t52*t70*(-6.203504908994001d-1*t17*t53*t78*t79-2.06783 317 3 4969664667d-1*t53*t70*t71)-4.431373767749538d-3*t47*(-1.0 318 4 d+0*t45*t48*t76*t77-2.625411059665811d-1*t44*t48*t59*t60) 319 5 /t45-5.011795824473985d-2*t47*t70*(-6.203504908994001d-1* 320 6 t17*t48*t76*t77-2.067834969664667d-1*t48*t70*t71)+1.90358 321 7 04775132142d-1*t59*t60*t75/(1.3728463899999485d+0*t75+1)- 322 8 2.4191438009473537d-1*t59*t60*t74/(2.016000000025997d-3*t 323 9 74+1) 324 t81 = -1.1250000000000002d+0*t23*t30*t56*t80/t54**2 325 t82 = 1/t31**2 326 t83 = 1/(4.4783828277500004d+1*t82+1) 327 t84 = -9.590247809108334d-3*t59*t60*t82*t83 328 t85 = 1/t34 329 t86 = t65-1.4024289527969844d-1*t59*t60 330 t87 = 1/t35 331 t88 = -1.0d+0*t34*t37*t86*t87-2.625411059665811d-1*t33*t37*t 332 1 59*t60 333 t89 = -3.6490335179177674d-4*t36*t85*t88 334 t90 = -6.203504908994001d-1*t17*t37*t86*t87-2.06783496966466 335 1 7d-1*t37*t70*t71 336 t91 = -2.722148880047894d-2*t36*t70*t90 337 t92 = t40*t41*(2.722148880047894d-2*t36*t70*t90+3.6490335179 338 1 177674d-4*t36*t85*t88+9.590247809108334d-3*t59*t60*t82*t8 339 2 3+1.709920934161365d+0*t80) 340 t93 = -4*t40*t55/t1**5 341 t94 = t19**3 342 t95 = 1/t24**2 343 t96 = t65-9.26825237694284d-1*t59*t60 344 t97 = 1/t27 345 t98 = 1.1250000000000002d+0*t23*t56*t57*(2.2478670955426108d 346 1 -3*t28*(-1.0d+0*t26*t29*t96*t97-2.625411059665811d-1*t25* 347 2 t29*t59*t60)/t26+2.5058979122369923d-2*t28*t70*(-6.203504 348 3 908994001d-1*t17*t29*t96*t97-2.067834969664667d-1*t29*t70 349 4 *t71)+6.519760588836059d-2*t59*t60*t95/(2.238166942360001 350 5 d+1*t95+1)-5.011795824473985d-2*t14*t70*t72-9.69022771154 351 6 4375d-4*t14*t64*t68-6.264085709464389d-2*t59*t60*t61*t62) 352 t99 = 1/t1**2 353 t100 = t19*t99 354 t101 = -t20 355 t102 = t21**3.333333333333333d-1 356 t103 = -t19*t99 357 t104 = t22**3.333333333333333d-1 358 t105 = 1.0d+0*t58*wght 359 fnc(iq) = 1.0d+0*t1*t58*wght+fnc(iq) 360 Amat(iq,D1_RA) = 1.0d+0*t1*(t98+1.1250000000000002d+0*t23*t3 361 1 0*t57*(4*t41*t55*t94+t93+t92+t91+t89+t84)+t81+t73+t69+t63 362 2 +1.1250000000000002d+0*(1.3333333333333333d+0*t104*(t20+t 363 3 103)+1.3333333333333333d+0*(t101+t100)*t102)*t30*t56*t57) 364 4 *wght+t105+Amat(iq,D1_RA) 365 Amat(iq,D1_RB) = 1.0d+0*t1*(t98+1.1250000000000002d+0*t23*t3 366 1 0*t57*(-4*t41*t55*t94+t93+t92+t91+t89+t84)+t81+t73+t69+t6 367 2 3+1.1250000000000002d+0*(1.3333333333333333d+0*t102*(t20+ 368 3 t100)+1.3333333333333333d+0*(t103+t101)*t104)*t30*t56*t57 369 4 )*wght+t105+Amat(iq,D1_RB) 370 elseif (rhoa.gt.tol_rho.and.rhob.le.tol_rho) then 371 t1 = rhoa**3.333333333333333d-1 372 t2 = t1**5.0d-1 373 t3 = 1/t2 374 t4 = 1/t1 375 t5 = 6.203504908994001d-1*t4 376 t6 = t5+2.935818660072219d+0*t3+1.29352d+1 377 t7 = abs(t6) 378 t8 = 1/t7 379 t9 = abs(t4) 380 t10 = log(6.203504908994001d-1*t8*t9) 381 t11 = 7.876233178997433d-1*t3 382 t12 = t11+1.0498d-1 383 t13 = t12**2 384 t14 = log(1.0d+0*t13*t8) 385 t15 = 1.5752466357994865d+0*t3 386 t16 = t15+3.72744d+0 387 t17 = atan(6.15199081975908d+0/t16) 388 t18 = t5+5.560951426165704d+0*t3+1.8057800000000002d+1 389 t19 = abs(t18) 390 t20 = 1/t19 391 t21 = t11+3.25d-1 392 t22 = t21**2 393 t23 = t15+7.06042d+0 394 t24 = 1.554535d-2*log(6.203504908994001d-1*t20*t9)+5.2491393 395 1 16978092d-2*atan(4.7309269095601136d+0/t23)+2.24786709554 396 2 26108d-3*log(1.0d+0*t20*t22)-3.8783294878113006d-2*t17-9. 397 3 690227711544375d-4*t14-3.10907d-2*t10 398 t25 = t5+8.414573716781907d-1*t3+1.14813d+1 399 t26 = abs(t25) 400 t27 = 1/t26 401 t28 = log(6.203504908994001d-1*t27*t9) 402 t29 = t11+2.28344d-1 403 t30 = t29**2 404 t31 = log(1.0d+0*t27*t30) 405 t32 = t15+1.0683499999999999d+0 406 t33 = atan(6.692072046645942d+0/t32) 407 t34 = t5+1.0295812011585444d+1*t3+4.2719799999999997d+1 408 t35 = abs(t34) 409 t36 = 1/t35 410 t37 = t5+1.5849422788428325d+1*t3+1.01578d+2 411 t38 = abs(t37) 412 t39 = 1/t38 413 t40 = t11+4.09286d-1 414 t41 = t40**2 415 t42 = t11+7.43294d-1 416 t43 = t42**2 417 t44 = t15+1.3072d+1 418 t45 = t15+2.0123100000000002d+1 419 t46 = 1.554535d-2*log(6.203504908994001d-1*t39*t9)-3.10907d- 420 1 2*log(6.203504908994001d-1*t36*t9)+6.188180297906176d-1*a 421 2 tan(1.171685277708971d+0/t45)-2.052197293770518d+1*atan(4 422 3 .4899888641576796d-2/t44)+2.667310007273315d-3*log(1.0d+0 423 4 *t39*t43)-4.431373767749538d-3*log(1.0d+0*t36*t41) 424 t47 = 1.0d+0*(1.709920934161365d+0*t46+5.458482358638966d-3* 425 1 t33+3.6490335179177674d-4*t31+1.688686394038963d-2*t28)-5 426 2 .458482358638966d-3*t33-3.6490335179177674d-4*t31-1.68868 427 3 6394038963d-2*t28 428 t48 = 1/t46 429 t49 = 5.848223622634643d-1*t24*t47*t48+3.8783294878113006d-2 430 1 *t17+9.690227711544375d-4*t14+3.10907d-2*t10 431 t50 = 1/t9 432 t51 = -2.067834969664667d-1/rhoa**1.3333333333333333d+0 433 t52 = 1/t2**3 434 t53 = 1/rhoa**6.666666666666667d-1 435 t54 = t51-4.8930311001203647d-1*t52*t53 436 t55 = 1/t6 437 t56 = 1/rhoa**1.6666666666666666d+0 438 t57 = -6.203504908994001d-1*t54*t55*t8*t9-2.067834969664667d 439 1 -1*t50*t56*t8 440 t58 = 1/t16**2 441 t59 = 1/(3.784699104639999d+1*t58+1) 442 t60 = 1/t13 443 t61 = -1.0d+0*t13*t54*t55*t8-2.625411059665811d-1*t12*t52*t5 444 1 3*t8 445 t62 = t51-9.26825237694284d-1*t52*t53 446 t63 = 1/t18 447 t64 = 1/t23**2 448 t65 = t51-1.715968668597574d+0*t52*t53 449 t66 = 1/t34 450 t67 = t51-2.641570464738054d+0*t52*t53 451 t68 = 1/t37 452 t69 = 1/t44**2 453 t70 = 1/t45**2 454 t71 = 2.5058979122369923d-2*t38*t50*(-6.203504908994001d-1*t 455 1 39*t67*t68*t9-2.067834969664667d-1*t39*t50*t56)-5.0117958 456 2 24473985d-2*t35*t50*(-6.203504908994001d-1*t36*t65*t66*t9 457 3 -2.067834969664667d-1*t36*t50*t56)+1.9035804775132142d-1* 458 4 t52*t53*t70/(1.3728463899999485d+0*t70+1)-2.4191438009473 459 5 537d-1*t52*t53*t69/(2.016000000025997d-3*t69+1)+2.6673100 460 6 07273315d-3*t38*(-1.0d+0*t39*t43*t67*t68-2.62541105966581 461 7 1d-1*t39*t42*t52*t53)/t43-4.431373767749538d-3*t35*(-1.0d 462 8 +0*t36*t41*t65*t66-2.625411059665811d-1*t36*t40*t52*t53)/ 463 9 t41 464 t72 = t51-1.4024289527969844d-1*t52*t53 465 t73 = 1/t25 466 t74 = -6.203504908994001d-1*t27*t72*t73*t9-2.067834969664667 467 1 d-1*t27*t50*t56 468 t75 = 1/t32**2 469 t76 = 1/(4.4783828277500004d+1*t75+1) 470 t77 = 1/t30 471 t78 = -1.0d+0*t27*t30*t72*t73-2.625411059665811d-1*t27*t29*t 472 1 52*t53 473 fnc(iq) = 1.0d+0*rhoa*t49*wght+fnc(iq) 474 Amat(iq,D1_RA) = 1.0d+0*rhoa*(5.848223622634643d-1*t47*t48*( 475 1 2.5058979122369923d-2*t19*t50*(-6.203504908994001d-1*t20* 476 2 t62*t63*t9-2.067834969664667d-1*t20*t50*t56)-9.6902277115 477 3 44375d-4*t60*t61*t7-5.011795824473985d-2*t50*t57*t7+6.519 478 4 760588836059d-2*t52*t53*t64/(2.238166942360001d+1*t64+1)+ 479 5 2.2478670955426108d-3*t19*(-1.0d+0*t20*t22*t62*t63-2.6254 480 6 11059665811d-1*t20*t21*t52*t53)/t22-6.264085709464389d-2* 481 7 t52*t53*t58*t59)+5.848223622634643d-1*t24*t48*(1.0d+0*(3. 482 8 6490335179177674d-4*t26*t77*t78+9.590247809108334d-3*t52* 483 9 t53*t75*t76+2.722148880047894d-2*t26*t50*t74+1.7099209341 484 : 61365d+0*t71)-3.6490335179177674d-4*t26*t77*t78-9.5902478 485 ; 09108334d-3*t52*t53*t75*t76-2.722148880047894d-2*t26*t50* 486 < t74)-5.848223622634643d-1*t24*t47*t71/t46**2+9.6902277115 487 = 44375d-4*t60*t61*t7+5.011795824473985d-2*t50*t57*t7+6.264 488 > 085709464389d-2*t52*t53*t58*t59)*wght+1.0d+0*t49*wght+Ama 489 ? t(iq,D1_RA) 490 elseif (rhoa.le.tol_rho.and.rhob.gt.tol_rho) then 491 t1 = rhob**3.333333333333333d-1 492 t2 = t1**5.0d-1 493 t3 = 1/t2 494 t4 = 1/t1 495 t5 = 6.203504908994001d-1*t4 496 t6 = t5+2.935818660072219d+0*t3+1.29352d+1 497 t7 = abs(t6) 498 t8 = 1/t7 499 t9 = abs(t4) 500 t10 = log(6.203504908994001d-1*t8*t9) 501 t11 = 7.876233178997433d-1*t3 502 t12 = t11+1.0498d-1 503 t13 = t12**2 504 t14 = log(1.0d+0*t13*t8) 505 t15 = 1.5752466357994865d+0*t3 506 t16 = t15+3.72744d+0 507 t17 = atan(6.15199081975908d+0/t16) 508 t18 = t5+5.560951426165704d+0*t3+1.8057800000000002d+1 509 t19 = abs(t18) 510 t20 = 1/t19 511 t21 = t11+3.25d-1 512 t22 = t21**2 513 t23 = t15+7.06042d+0 514 t24 = 1.554535d-2*log(6.203504908994001d-1*t20*t9)+5.2491393 515 1 16978092d-2*atan(4.7309269095601136d+0/t23)+2.24786709554 516 2 26108d-3*log(1.0d+0*t20*t22)-3.8783294878113006d-2*t17-9. 517 3 690227711544375d-4*t14-3.10907d-2*t10 518 t25 = t5+8.414573716781907d-1*t3+1.14813d+1 519 t26 = abs(t25) 520 t27 = 1/t26 521 t28 = log(6.203504908994001d-1*t27*t9) 522 t29 = t11+2.28344d-1 523 t30 = t29**2 524 t31 = log(1.0d+0*t27*t30) 525 t32 = t15+1.0683499999999999d+0 526 t33 = atan(6.692072046645942d+0/t32) 527 t34 = t5+1.0295812011585444d+1*t3+4.2719799999999997d+1 528 t35 = abs(t34) 529 t36 = 1/t35 530 t37 = t5+1.5849422788428325d+1*t3+1.01578d+2 531 t38 = abs(t37) 532 t39 = 1/t38 533 t40 = t11+4.09286d-1 534 t41 = t40**2 535 t42 = t11+7.43294d-1 536 t43 = t42**2 537 t44 = t15+1.3072d+1 538 t45 = t15+2.0123100000000002d+1 539 t46 = 1.554535d-2*log(6.203504908994001d-1*t39*t9)-3.10907d- 540 1 2*log(6.203504908994001d-1*t36*t9)+6.188180297906176d-1*a 541 2 tan(1.171685277708971d+0/t45)-2.052197293770518d+1*atan(4 542 3 .4899888641576796d-2/t44)+2.667310007273315d-3*log(1.0d+0 543 4 *t39*t43)-4.431373767749538d-3*log(1.0d+0*t36*t41) 544 t47 = 1.0d+0*(1.709920934161365d+0*t46+5.458482358638966d-3* 545 1 t33+3.6490335179177674d-4*t31+1.688686394038963d-2*t28)-5 546 2 .458482358638966d-3*t33-3.6490335179177674d-4*t31-1.68868 547 3 6394038963d-2*t28 548 t48 = 1/t46 549 t49 = 5.848223622634643d-1*t24*t47*t48+3.8783294878113006d-2 550 1 *t17+9.690227711544375d-4*t14+3.10907d-2*t10 551 t50 = 1/t9 552 t51 = -2.067834969664667d-1/rhob**1.3333333333333333d+0 553 t52 = 1/t2**3 554 t53 = 1/rhob**6.666666666666667d-1 555 t54 = t51-4.8930311001203647d-1*t52*t53 556 t55 = 1/t6 557 t56 = 1/rhob**1.6666666666666666d+0 558 t57 = -6.203504908994001d-1*t54*t55*t8*t9-2.067834969664667d 559 1 -1*t50*t56*t8 560 t58 = 1/t16**2 561 t59 = 1/(3.784699104639999d+1*t58+1) 562 t60 = 1/t13 563 t61 = -1.0d+0*t13*t54*t55*t8-2.625411059665811d-1*t12*t52*t5 564 1 3*t8 565 t62 = t51-9.26825237694284d-1*t52*t53 566 t63 = 1/t18 567 t64 = 1/t23**2 568 t65 = t51-1.715968668597574d+0*t52*t53 569 t66 = 1/t34 570 t67 = t51-2.641570464738054d+0*t52*t53 571 t68 = 1/t37 572 t69 = 1/t44**2 573 t70 = 1/t45**2 574 t71 = 2.5058979122369923d-2*t38*t50*(-6.203504908994001d-1*t 575 1 39*t67*t68*t9-2.067834969664667d-1*t39*t50*t56)-5.0117958 576 2 24473985d-2*t35*t50*(-6.203504908994001d-1*t36*t65*t66*t9 577 3 -2.067834969664667d-1*t36*t50*t56)+1.9035804775132142d-1* 578 4 t52*t53*t70/(1.3728463899999485d+0*t70+1)-2.4191438009473 579 5 537d-1*t52*t53*t69/(2.016000000025997d-3*t69+1)+2.6673100 580 6 07273315d-3*t38*(-1.0d+0*t39*t43*t67*t68-2.62541105966581 581 7 1d-1*t39*t42*t52*t53)/t43-4.431373767749538d-3*t35*(-1.0d 582 8 +0*t36*t41*t65*t66-2.625411059665811d-1*t36*t40*t52*t53)/ 583 9 t41 584 t72 = t51-1.4024289527969844d-1*t52*t53 585 t73 = 1/t25 586 t74 = -6.203504908994001d-1*t27*t72*t73*t9-2.067834969664667 587 1 d-1*t27*t50*t56 588 t75 = 1/t32**2 589 t76 = 1/(4.4783828277500004d+1*t75+1) 590 t77 = 1/t30 591 t78 = -1.0d+0*t27*t30*t72*t73-2.625411059665811d-1*t27*t29*t 592 1 52*t53 593 fnc(iq) = 1.0d+0*rhob*t49*wght+fnc(iq) 594 Amat(iq,D1_RB) = 1.0d+0*rhob*(5.848223622634643d-1*t47*t48*( 595 1 2.5058979122369923d-2*t19*t50*(-6.203504908994001d-1*t20* 596 2 t62*t63*t9-2.067834969664667d-1*t20*t50*t56)-9.6902277115 597 3 44375d-4*t60*t61*t7-5.011795824473985d-2*t50*t57*t7+6.519 598 4 760588836059d-2*t52*t53*t64/(2.238166942360001d+1*t64+1)+ 599 5 2.2478670955426108d-3*t19*(-1.0d+0*t20*t22*t62*t63-2.6254 600 6 11059665811d-1*t20*t21*t52*t53)/t22-6.264085709464389d-2* 601 7 t52*t53*t58*t59)+5.848223622634643d-1*t24*t48*(1.0d+0*(3. 602 8 6490335179177674d-4*t26*t77*t78+9.590247809108334d-3*t52* 603 9 t53*t75*t76+2.722148880047894d-2*t26*t50*t74+1.7099209341 604 : 61365d+0*t71)-3.6490335179177674d-4*t26*t77*t78-9.5902478 605 ; 09108334d-3*t52*t53*t75*t76-2.722148880047894d-2*t26*t50* 606 < t74)-5.848223622634643d-1*t24*t47*t71/t46**2+9.6902277115 607 = 44375d-4*t60*t61*t7+5.011795824473985d-2*t50*t57*t7+6.264 608 > 085709464389d-2*t52*t53*t58*t59)*wght+1.0d+0*t49*wght+Ama 609 ? t(iq,D1_RB) 610 endif ! rhoa.gt.tol_rho.and.rhob.gt.tol_rho 611 endif ! ipol.eq.1 612 enddo ! iq 613 end 614C> 615C> \brief Evaluate the nwxcm_c_vwn3 functional [1] 616C> 617C> \f{eqnarray*}{ 618C> {\it t_1} &=& \rho_\beta+\rho_\alpha\\\\ 619C> {\it t_2} &=& {\it t_1}^{0.3333333333333333}\\\\ 620C> {\it t_3} &=& {{1}\over{\sqrt{{\it t_2}}}}\\\\ 621C> {\it t_4} &=& 1.575246635799487\,{\it t_3}\\\\ 622C> {\it t_5} &=& \arctan \left({{6.15199081975908}\over{{\it t_4} 623C> +3.72744}}\right)\\\\ 624C> {\it t_6} &=& 0.7876233178997433\,{\it t_3}\\\\ 625C> {\it t_7} &=& {{1}\over{{\it t_2}}}\\\\ 626C> {\it t_8} &=& 0.6203504908994001\,{\it t_7}\\\\ 627C> {\it t_9} &=& {{1}\over{\left| 2.935818660072219\,{\it t_3}+{ 628C> \it t_8}+12.9352\right| }}\\\\ 629C> {\it t_{10}} &=& \log \left(1.0\,\left({\it t_6} 630C> +0.10498\right)^2\,{\it t_9}\right)\\\\ 631C> {\it t_{11}} &=& \left| {\it t_7}\right| \\\\ 632C> {\it t_{12}} &=& \log \left(0.6203504908994001\,{\it t_{11}} 633C> \,{\it t_9}\right)\\\\ 634C> {\it t_{13}} &=& \rho_\alpha-\rho_\beta\\\\ 635C> {\it t_{14}} &=& {{1}\over{{\it t_1}}}\\\\ 636C> {\it t_{15}} &=& {{1}\over{\left| 5.560951426165705\,{\it t_3} 637C> +{\it t_8}+18.0578\right| }}\\\\ 638C> {\it t_{16}} &=& \arctan \left({{6.692072046645942}\over{{ 639C> \it t_4}+1.06835}}\right)\\\\ 640C> {\it t_{17}} &=& {{1}\over{\left| 0.8414573716781907\,{\it t_3} 641C> +{\it t_8}+11.4813\right| }}\\\\ 642C> {\it t_{18}} &=& \log \left(1.0\,\left({\it t_6} 643C> +0.228344\right)^2\,{\it t_{17}}\right)\\\\ 644C> {\it t_{19}} &=& \log \left(0.6203504908994001\,{\it t_{11}} 645C> \,{\it t_{17}}\right)\\\\ 646C> {\it t_{20}} &=& {{1}\over{\left| 10.29581201158544\,{\it t_3} 647C> +{\it t_8}+42.7198\right| }}\\\\ 648C> {\it t_{21}} &=& {{1}\over{\left| 15.84942278842832\,{\it t_3} 649C> +{\it t_8}+101.578\right| }}\\\\ 650C> {\it t_{22}} &=& 0.01554535\,\log \left(0.6203504908994001\,{ 651C> \it t_{11}}\,{\it t_{21}}\right)+0.002667310007273315 652C> \,\log \left(1.0\,\left({\it t_6}+0.743294\right)^2\,{ 653C> \it t_{21}}\right)-0.0310907\,\log \left(0.6203504908994001 654C> \,{\it t_{11}}\,{\it t_{20}}\right)-0.004431373767749538 655C> \,\log \left(1.0\,\left({\it t_6}+0.409286\right)^2\,{ 656C> \it t_{20}}\right)+0.6188180297906176\,\arctan 657C> \left({{1.171685277708971}\over{{\it t_4}+20.1231}}\right) 658C> -20.52197293770518\,\arctan \left({{0.0448998886415768} 659C> \over{{\it t_4}+13.072}}\right)\\\\ 660C> {\it t_{23}} &=& \rho_s^{0.3333333333333333}\\\\ 661C> {\it t_{24}} &=& {{1}\over{\sqrt{{\it t_{23}}}}}\\\\ 662C> {\it t_{25}} &=& {{1}\over{{\it t_{23}}}}\\\\ 663C> {\it t_{26}} &=& 0.6203504908994001\,{\it t_{25}}\\\\ 664C> {\it t_{27}} &=& {{1}\over{\left| {\it t_{26}} 665C> +2.935818660072219\,{\it t_{24}}+12.9352\right| }}\\\\ 666C> {\it t_{28}} &=& \left| {\it t_{25}}\right| \\\\ 667C> {\it t_{29}} &=& \log \left(0.6203504908994001\,{\it t_{27}} 668C> \,{\it t_{28}}\right)\\\\ 669C> {\it t_{30}} &=& 0.7876233178997433\,{\it t_{24}}\\\\ 670C> {\it t_{31}} &=& \log \left(1.0\,{\it t_{27}}\,\left({\it t_{30}} 671C> +0.10498\right)^2\right)\\\\ 672C> {\it t_{32}} &=& 1.575246635799487\,{\it t_{24}}\\\\ 673C> {\it t_{33}} &=& \arctan \left({{6.15199081975908}\over{{ 674C> \it t_{32}}+3.72744}}\right)\\\\ 675C> {\it t_{34}} &=& {{1}\over{\left| {\it t_{26}} 676C> +5.560951426165705\,{\it t_{24}}+18.0578\right| }}\\\\ 677C> {\it t_{35}} &=& {{1}\over{\left| {\it t_{26}} 678C> +0.8414573716781907\,{\it t_{24}}+11.4813\right| }}\\\\ 679C> {\it t_{36}} &=& \log \left(0.6203504908994001\,{\it t_{35}} 680C> \,{\it t_{28}}\right)\\\\ 681C> {\it t_{37}} &=& \log \left(1.0\,{\it t_{35}}\,\left({\it t_{30}} 682C> +0.228344\right)^2\right)\\\\ 683C> {\it t_{38}} &=& \arctan \left({{6.692072046645942}\over{{ 684C> \it t_{32}}+1.06835}}\right)\\\\ 685C> {\it t_{39}} &=& {{1}\over{\left| {\it t_{26}} 686C> +10.29581201158544\,{\it t_{24}}+42.7198\right| }}\\\\ 687C> {\it t_{40}} &=& {{1}\over{\left| {\it t_{26}} 688C> +15.84942278842832\,{\it t_{24}}+101.578\right| }}\\\\ 689C> {\it t_{41}} &=& 0.6188180297906176\,\arctan 690C> \left({{1.171685277708971}\over{{\it t_{32}}+20.1231}}\right) 691C> -20.52197293770518\,\arctan \left({{0.0448998886415768} 692C> \over{{\it t_{32}}+13.072}}\right)+0.002667310007273315 693C> \,\log \left(1.0\,{\it t_{40}}\,\left({\it t_{30}} 694C> +0.743294\right)^2\right)-0.004431373767749538\,\log \left(1.0 695C> \,{\it t_{39}}\,\left({\it t_{30}}+0.409286\right)^2\right) 696C> +0.01554535\,\log \left(0.6203504908994001\,{\it t_{40}}\,{ 697C> \it t_{28}}\right)-0.0310907\,\log \left(0.6203504908994001 698C> \,{\it t_{39}}\,{\it t_{28}}\right)\\\\ 699C> f &=& 1.0\,{\it t_1}\,\left({{1.125\,\left(\left({\it t_{13}} 700C> \,{\it t_{14}}+1.0\right)^{{{4}\over{3}}}+\left(1.0-{ 701C> \it t_{13}}\,{\it t_{14}}\right)^{{{4}\over{3}}}-2.0\right) 702C> \,\left(0.01554535\,\log \left(0.6203504908994001\,{ 703C> \it t_{11}}\,{\it t_{15}}\right)+0.002247867095542611 704C> \,\log \left(1.0\,\left({\it t_6}+0.325\right)^2\,{ 705C> \it t_{15}}\right)-0.0310907\,{\it t_{12}} 706C> -9.690227711544375 \times 10^{-4}\,{\it t_{10}} 707C> +0.05249139316978092\,\arctan \left({{4.730926909560114} 708C> \over{{\it t_4}+7.06042}}\right)-0.03878329487811301\,{ 709C> \it t_5}\right)\,\left({{{\it t_{13}}^4\, 710C> \left(1.709920934161365\,{\it t_{22}}+0.01688686394038963\,{ 711C> \it t_{19}}+3.649033517917767 \times 10^{-4}\,{\it t_{18}} 712C> +0.005458482358638966\,{\it t_{16}}\right)}\over{{\it t_1}^4}} 713C> -0.01688686394038963\,{\it t_{19}}-3.649033517917767 \times 10^{ 714C> -4}\,{\it t_{18}}-0.005458482358638966\,{ 715C> \it t_{16}}\right)}\over{{\it t_{22}}}}+0.0310907\,{\it t_{12}} 716C> +9.690227711544375 \times 10^{-4}\,{\it t_{10}} 717C> +0.03878329487811301\,{\it t_5}\right)\\\\ 718C> g &=& 0\\\\ 719C> G &=& 1.0\,\left({{0.5848223622634643\, 720C> \left(0.05249139316978092\,\arctan 721C> \left({{4.730926909560114}\over{{\it t_{32}}+7.06042}}\right) 722C> -0.03878329487811301\,{\it t_{33}}+0.002247867095542611 723C> \,\log \left(1.0\,{\it t_{34}}\,\left({\it t_{30}} 724C> +0.325\right)^2\right)-9.690227711544375 \times 10^{-4}\,{ 725C> \it t_{31}}+0.01554535\,\log \left(0.6203504908994001\,{ 726C> \it t_{34}}\,{\it t_{28}}\right)-0.0310907\,{ 727C> \it t_{29}}\right)\,\left(1.0\,\left(1.709920934161365\,{ 728C> \it t_{41}}+0.005458482358638966\,{\it t_{38}} 729C> +3.649033517917767 \times 10^{-4}\,{\it t_{37}} 730C> +0.01688686394038963\,{\it t_{36}}\right)-0.005458482358638966 731C> \,{\it t_{38}}-3.649033517917767 \times 10^{-4}\,{\it t_{37}} 732C> -0.01688686394038963\,{\it t_{36}}\right)}\over{{\it t_{41}}}} 733C> +0.03878329487811301\,{\it t_{33}}+9.690227711544375 \times 10^{ 734C> -4}\,{\it t_{31}}+0.0310907\,{\it t_{29}}\right)\,\rho_s\\\\ 735C> \f} 736C> 737C> Code generated with Maxima 5.34.0 [2] 738C> driven by autoxc [3]. 739C> 740C> ### References ### 741C> 742C> [1] SH Vosko, L Wilk, M Nusair, Can.J.Phys. 58, 1200 (1980) , DOI: 743C> <a href="https://doi.org/10.1139/p80-159 "> 744C> 10.1139/p80-159 </a> 745C> 746C> [2] Maxima, a computer algebra system, 747C> <a href="http://maxima.sourceforge.net/"> 748C> http://maxima.sourceforge.net/</a> 749C> 750C> [3] autoxc, revision 27097 2015-05-08 751C> 752 subroutine nwxcm_c_vwn3_d2(param,tol_rho,ipol,nq,wght, 753 +rho,fnc,Amat,Amat2) 754c $Id: $ 755#ifdef NWXC_QUAD_PREC 756 implicit real(kind=selected_real_kind(30))(a-h,o-z),integer(i-n) 757 integer, parameter :: rk=selected_real_kind(30) 758#else 759 implicit real(kind=selected_real_kind(15))(a-h,o-z),integer(i-n) 760 integer, parameter :: rk=selected_real_kind(15) 761#endif 762#include "nwxc_param.fh" 763 double precision param(*) !< [Input] Parameters of functional 764 double precision tol_rho !< [Input] The lower limit on the density 765 integer ipol !< [Input] The number of spin channels 766 integer nq !< [Input] The number of points 767 double precision wght !< [Input] The weight of the functional 768 double precision rho(nq,*) !< [Input] The density 769 double precision fnc(nq) !< [Output] The value of the functional 770c 771c Sampling Matrices for the XC Kernel 772c 773 double precision Amat(nq,*) !< [Output] The derivative wrt rho 774c 775c Sampling Matrices for the XC Kernel 776c 777 double precision Amat2(nq,*) !< [Output] The 2nd derivative wrt rho 778c 779 integer iq 780 double precision tmp 781 double precision rhoa,rhob 782 double precision gammaaa,gammaab,gammabb 783 double precision taua,taub 784 double precision nwxcm_heaviside 785 external nwxcm_heaviside 786CDIR$ NOVECTOR 787 do iq = 1, nq 788 if (ipol.eq.1) then 789 rhoa = 0.5d0*rho(iq,R_T) 790 if (rhoa.gt.tol_rho) then 791 t1 = rhoa**3.333333333333333d-1 792 t2 = t1**5.0d-1 793 t3 = 1/t2 794 t4 = 1/t1 795 t5 = 4.9237251092134837d-1*t4 796 t6 = 1/abs(t5+2.615517080950829d+0*t3+1.29352d+1) 797 t7 = abs(t4) 798 t8 = t5+2.615517080950828d+0*t3+1.29352d+1 799 t9 = abs(t8) 800 t10 = 1/t9 801 t11 = log(4.9237251092134837d-1*t10*t7) 802 t12 = 7.016926042943222d-1*t3 803 t13 = t12+1.0498d-1 804 t14 = t13**2 805 t15 = log(1.0d+0*t10*t14) 806 t16 = 1.4033852085886445d+0*t3 807 t17 = t16+3.72744d+0 808 t18 = atan(6.15199081975908d+0/t17) 809 t19 = 1/t7 810 t20 = 1/t2**3 811 t21 = 1/rhoa**6.666666666666667d-1 812 t22 = -2.1795975674590234d-1*t20*t21-8.206208515355806d-2/rh 813 1 oa**1.3333333333333333d+0 814 t23 = 1/t8 815 t24 = 1/rhoa**1.6666666666666666d+0 816 t25 = -4.9237251092134837d-1*t10*t22*t23*t7-8.20620851535580 817 1 6d-2*t10*t19*t24 818 t26 = 1/t17**2 819 t27 = 3.784699104639999d+1*t26+1 820 t28 = 1/t27 821 t29 = 1/t14 822 t30 = -1.0d+0*t10*t14*t22*t23-1.1694876738238703d-1*t10*t13* 823 1 t20*t21 824 t31 = 9.690227711544375d-4*t29*t30*t9+6.314467057030004d-2*t 825 1 19*t25*t9+2.790332964441521d-2*t20*t21*t26*t28 826 t32 = 2.0d+0*t31*wght 827 t33 = 1/rhoa**2.3333333333333334d+0 828 t34 = -2.470091445929572d-1*t33/(t17**5*t27**2) 829 t35 = 6.526520015557556d-3*t28*t33/t17**3 830 t36 = 1/abs(t5+7.496532937978391d-1*t3+1.14813d+1) 831 t37 = -1.688686394038963d-2*log(4.9237251092134837d-1*t36*t7 832 1 )-3.6490335179177674d-4*log(1.0d+0*(t12+2.28344d-1)**2*t3 833 2 6)-5.458482358638966d-3*atan(6.692072046645942d+0/(t16+1. 834 3 0683499999999999d+0)) 835 t38 = 1/abs(t5+4.9542444972117183d+0*t3+1.8057800000000002d+ 836 1 1) 837 t39 = 1.554535d-2*log(4.9237251092134837d-1*t38*t7)+2.247867 838 1 0955426108d-3*log(1.0d+0*(t12+3.25d-1)**2*t38)-3.87832948 839 2 78113006d-2*t18+5.249139316978092d-2*atan(4.7309269095601 840 3 136d+0/(t16+7.06042d+0))-9.690227711544375d-4*t15-3.10907 841 4 d-2*t11 842 t40 = 1/abs(t5+9.17252572333538d+0*t3+4.2719799999999997d+1) 843 t41 = 1/abs(t5+1.4120230445475074d+1*t3+1.01578d+2) 844 t42 = 1/(1.554535d-2*log(4.9237251092134837d-1*t41*t7)-3.109 845 1 07d-2*log(4.9237251092134837d-1*t40*t7)+2.667310007273315 846 2 d-3*log(1.0d+0*(t12+7.43294d-1)**2*t41)-4.431373767749538 847 3 d-3*log(1.0d+0*(t12+4.09286d-1)**2*t40)+6.188180297906176 848 4 d-1*atan(1.171685277708971d+0/(t16+2.0123100000000002d+1) 849 5 )-2.052197293770518d+1*atan(4.4899888641576796d-2/(t16+1. 850 6 3072d+1))) 851 t43 = 1/rhoa**2 852 t44 = 1/rhoa**1.6666666666666669d+0 853 t45 = -9.301109881471736d-3*t20*t26*t28*t44 854 t46 = t22**2 855 t47 = 1/t8**2 856 t48 = 1/t2**5 857 t49 = 1/rhoa**1.3333333333333336d+0 858 t50 = 5.448993918647558d-2*t48*t49+7.265325224863413d-2*t20* 859 1 t44+5.470805676903872d-2/rhoa**2.333333333333333d+0 860 t51 = 6.314467057030004d-2*t19*(-4.9237251092134837d-1*t10*t 861 1 23*t50*t7+9.847450218426967d-1*t10*t46*t47*t7+1.641241703 862 2 0711612d-1*t10*t19*t22*t23*t24+5.470805676903869d-2*t10*t 863 3 19/rhoa**2.6666666666666666d+0)*t9 864 t52 = -6.975832411103801d-3*t26*t28*t48*t49 865 t53 = 1.0524111761716676d-2*t19*t25*t9/rhoa**9.9999999999999 866 1 99d-1 867 t54 = 1.1332601865197636d-4*t20*t21*t30*t9/t13**3 868 t55 = 9.690227711544375d-4*t29*(-1.0d+0*t10*t14*t23*t50+2.92 869 1 3719184559675d-2*t10*t13*t48*t49+2.0d+0*t10*t14*t46*t47+3 870 2 .898292246079568d-2*t10*t13*t20*t44+6.838507096129838d-3* 871 3 t10*t33+2.3389753476477407d-1*t10*t13*t20*t21*t22*t23)*t9 872 t56 = 6.314467057030004d-2*t10*t19*t22*t25*t8 873 t57 = 9.690227711544375d-4*t10*t22*t29*t30*t8 874 fnc(iq) = 2.0d+0*rhoa*(3.10907d-2*log(4.9237251092134837d-1* 875 1 t6*t7)+9.690227711544375d-4*log(1.0d+0*(7.016926042943223 876 2 d-1*t3+1.0498d-1)**2*t6)+3.8783294878113006d-2*atan(6.151 877 3 99081975908d+0/(1.4033852085886447d+0*t3+3.72744d+0)))*wg 878 4 ht+fnc(iq) 879 Amat(iq,D1_RA) = 2.0d+0*rhoa*t31*wght+1.0d+0*(3.878329487811 880 1 3006d-2*t18+9.690227711544375d-4*t15+3.10907d-2*t11)*wght 881 2 +Amat(iq,D1_RA) 882 Amat2(iq,D2_RA_RA) = 2.0d+0*rhoa*(t57+t56+t55+t54+t53+t52+t5 883 1 1+t45+2.5000000000000006d-1*t37*t39*t42*t43+t35+t34)*wght 884 2 +t32+Amat2(iq,D2_RA_RA) 885 Amat2(iq,D2_RA_RB) = 2.0d+0*rhoa*(t57+t56+t55+t54+t53+t52+t5 886 1 1+t45-2.5000000000000006d-1*t37*t39*t42*t43+t35+t34)*wght 887 2 +t32+Amat2(iq,D2_RA_RB) 888 endif ! rhoa.gt.tol_rho 889 else ! ipol.eq.1 890 rhoa = rho(iq,R_A) 891 rhob = rho(iq,R_B) 892 if (rhoa.gt.tol_rho.and.rhob.gt.tol_rho) then 893 t1 = rhob+rhoa 894 t2 = t1**3.333333333333333d-1 895 t3 = t2**5.0d-1 896 t4 = 1/t3 897 t5 = 1.5752466357994865d+0*t4 898 t6 = t5+3.72744d+0 899 t7 = atan(6.15199081975908d+0/t6) 900 t8 = 7.876233178997433d-1*t4 901 t9 = t8+1.0498d-1 902 t10 = t9**2 903 t11 = 1/t2 904 t12 = 6.203504908994001d-1*t11 905 t13 = 2.935818660072219d+0*t4+t12+1.29352d+1 906 t14 = abs(t13) 907 t15 = 1/t14 908 t16 = log(1.0d+0*t10*t15) 909 t17 = abs(t11) 910 t18 = log(6.203504908994001d-1*t15*t17) 911 t19 = rhoa-rhob 912 t20 = 1/t1 913 t21 = 1.0d+0-t19*t20 914 t22 = t19*t20+1.0d+0 915 t23 = t22**1.3333333333333333d+0+t21**1.3333333333333333d+0- 916 1 2.0d+0 917 t24 = t5+7.06042d+0 918 t25 = t8+3.25d-1 919 t26 = t25**2 920 t27 = 5.560951426165704d+0*t4+t12+1.8057800000000002d+1 921 t28 = abs(t27) 922 t29 = 1/t28 923 t30 = -3.8783294878113006d-2*t7+2.2478670955426108d-3*log(1. 924 1 0d+0*t26*t29)+1.554535d-2*log(6.203504908994001d-1*t17*t2 925 2 9)+5.249139316978092d-2*atan(4.7309269095601136d+0/t24)-3 926 3 .10907d-2*t18-9.690227711544375d-4*t16 927 t31 = t5+1.0683499999999999d+0 928 t32 = atan(6.692072046645942d+0/t31) 929 t33 = t8+2.28344d-1 930 t34 = t33**2 931 t35 = 8.414573716781907d-1*t4+t12+1.14813d+1 932 t36 = abs(t35) 933 t37 = 1/t36 934 t38 = log(1.0d+0*t34*t37) 935 t39 = log(6.203504908994001d-1*t17*t37) 936 t40 = t19**4 937 t41 = 1/t1**4 938 t42 = t5+1.3072d+1 939 t43 = t5+2.0123100000000002d+1 940 t44 = t8+4.09286d-1 941 t45 = t44**2 942 t46 = 1.0295812011585444d+1*t4+t12+4.2719799999999997d+1 943 t47 = abs(t46) 944 t48 = 1/t47 945 t49 = t8+7.43294d-1 946 t50 = t49**2 947 t51 = 1.5849422788428325d+1*t4+t12+1.01578d+2 948 t52 = abs(t51) 949 t53 = 1/t52 950 t54 = 2.667310007273315d-3*log(1.0d+0*t50*t53)+1.554535d-2*l 951 1 og(6.203504908994001d-1*t17*t53)-4.431373767749538d-3*log 952 2 (1.0d+0*t45*t48)-3.10907d-2*log(6.203504908994001d-1*t17* 953 3 t48)+6.188180297906176d-1*atan(1.171685277708971d+0/t43)- 954 4 2.052197293770518d+1*atan(4.4899888641576796d-2/t42) 955 t55 = 1.709920934161365d+0*t54+1.688686394038963d-2*t39+3.64 956 1 90335179177674d-4*t38+5.458482358638966d-3*t32 957 t56 = t40*t41*t55-1.688686394038963d-2*t39-3.649033517917767 958 1 4d-4*t38-5.458482358638966d-3*t32 959 t57 = 1/t54 960 t58 = 3.8783294878113006d-2*t7+1.1250000000000002d+0*t23*t30 961 1 *t56*t57+3.10907d-2*t18+9.690227711544375d-4*t16 962 t59 = 1/t1**6.666666666666667d-1 963 t60 = 1/t3**3 964 t61 = 1/t6**2 965 t62 = 3.784699104639999d+1*t61+1 966 t63 = 1/t62 967 t64 = 6.264085709464389d-2*t59*t60*t61*t63 968 t65 = 1/t10 969 t66 = -2.067834969664667d-1/t1**1.3333333333333333d+0 970 t67 = t66-4.8930311001203647d-1*t59*t60 971 t68 = 1/t13 972 t69 = -2.625411059665811d-1*t15*t59*t60*t9-1.0d+0*t10*t15*t6 973 1 7*t68 974 t70 = 9.690227711544375d-4*t14*t65*t69 975 t71 = 1/t17 976 t72 = 1/t1**1.6666666666666666d+0 977 t73 = -2.067834969664667d-1*t15*t71*t72-6.203504908994001d-1 978 1 *t15*t17*t67*t68 979 t74 = 5.011795824473985d-2*t14*t71*t73 980 t75 = 1/t42**2 981 t76 = 2.016000000025997d-3*t75+1 982 t77 = 1/t76 983 t78 = 1/t43**2 984 t79 = 1.3728463899999485d+0*t78+1 985 t80 = 1/t79 986 t81 = 1/t45 987 t82 = t66-1.715968668597574d+0*t59*t60 988 t83 = 1/t46 989 t84 = -1.0d+0*t45*t48*t82*t83-2.625411059665811d-1*t44*t48*t 990 1 59*t60 991 t85 = -6.203504908994001d-1*t17*t48*t82*t83-2.06783496966466 992 1 7d-1*t48*t71*t72 993 t86 = 1/t50 994 t87 = t66-2.641570464738054d+0*t59*t60 995 t88 = 1/t51 996 t89 = -1.0d+0*t50*t53*t87*t88-2.625411059665811d-1*t49*t53*t 997 1 59*t60 998 t90 = -6.203504908994001d-1*t17*t53*t87*t88-2.06783496966466 999 1 7d-1*t53*t71*t72 1000 t91 = 2.5058979122369923d-2*t52*t71*t90+2.667310007273315d-3 1001 1 *t52*t86*t89-5.011795824473985d-2*t47*t71*t85-4.431373767 1002 2 749538d-3*t47*t81*t84+1.9035804775132142d-1*t59*t60*t78*t 1003 3 80-2.4191438009473537d-1*t59*t60*t75*t77 1004 t92 = 1/t54**2 1005 t93 = -1.1250000000000002d+0*t23*t30*t56*t91*t92 1006 t94 = 1/t31**2 1007 t95 = 4.4783828277500004d+1*t94+1 1008 t96 = 1/t95 1009 t97 = -9.590247809108334d-3*t59*t60*t94*t96 1010 t98 = 1/t34 1011 t99 = t66-1.4024289527969844d-1*t59*t60 1012 t100 = 1/t35 1013 t101 = -1.0d+0*t100*t34*t37*t99-2.625411059665811d-1*t33*t37 1014 1 *t59*t60 1015 t102 = -3.6490335179177674d-4*t101*t36*t98 1016 t103 = -6.203504908994001d-1*t100*t17*t37*t99-2.067834969664 1017 1 667d-1*t37*t71*t72 1018 t104 = -2.722148880047894d-2*t103*t36*t71 1019 t105 = 3.6490335179177674d-4*t101*t36*t98+9.590247809108334d 1020 1 -3*t59*t60*t94*t96+1.709920934161365d+0*t91+2.72214888004 1021 2 7894d-2*t103*t36*t71 1022 t106 = t105*t40*t41 1023 t107 = 1/t1**5 1024 t108 = -4*t107*t40*t55 1025 t109 = t19**3 1026 t110 = t97+4*t109*t41*t55+t108+t106+t104+t102 1027 t111 = 1/t24**2 1028 t112 = 2.238166942360001d+1*t111+1 1029 t113 = 1/t112 1030 t114 = 1/t26 1031 t115 = t66-9.26825237694284d-1*t59*t60 1032 t116 = 1/t27 1033 t117 = -2.625411059665811d-1*t25*t29*t59*t60-1.0d+0*t115*t11 1034 1 6*t26*t29 1035 t118 = -2.067834969664667d-1*t29*t71*t72-6.203504908994001d- 1036 1 1*t115*t116*t17*t29 1037 t119 = -5.011795824473985d-2*t14*t71*t73+2.5058979122369923d 1038 1 -2*t118*t28*t71-9.690227711544375d-4*t14*t65*t69-6.264085 1039 2 709464389d-2*t59*t60*t61*t63+6.519760588836059d-2*t111*t1 1040 3 13*t59*t60+2.2478670955426108d-3*t114*t117*t28 1041 t120 = 1.1250000000000002d+0*t119*t23*t56*t57 1042 t121 = 1/t1**2 1043 t122 = t121*t19 1044 t123 = -t20 1045 t124 = t123+t122 1046 t125 = t21**3.333333333333333d-1 1047 t126 = -t121*t19 1048 t127 = t20+t126 1049 t128 = t22**3.333333333333333d-1 1050 t129 = 1.3333333333333333d+0*t127*t128+1.3333333333333333d+0 1051 1 *t124*t125 1052 t130 = t93+t74+t70+t64+1.1250000000000002d+0*t129*t30*t56*t5 1053 1 7+1.1250000000000002d+0*t110*t23*t30*t57+t120 1054 t131 = 1.0d+0*t58*wght 1055 t132 = t97-4*t109*t41*t55+t108+t106+t104+t102 1056 t133 = t20+t122 1057 t134 = t126+t123 1058 t135 = 1.3333333333333333d+0*t128*t134+1.3333333333333333d+0 1059 1 *t125*t133 1060 t136 = t93+t74+t70+t64+1.1250000000000002d+0*t135*t30*t56*t5 1061 1 7+1.1250000000000002d+0*t132*t23*t30*t57+t120 1062 t137 = 1/t1**2.3333333333333334d+0 1063 t138 = 1/t6**5 1064 t139 = 1/t62**2 1065 t140 = -1.2448480831567728d+0*t137*t138*t139 1066 t141 = 1/t6**3 1067 t142 = 3.289159980064472d-2*t137*t141*t63 1068 t143 = 1/t1**1.3333333333333336d+0 1069 t144 = 1/t3**5 1070 t145 = -3.1320428547321943d-2*t143*t144*t61*t63 1071 t146 = 1/t1**1.6666666666666669d+0 1072 t147 = -4.176057139642926d-2*t146*t60*t61*t63 1073 t148 = 9.690227711544375d-4*t13*t15*t65*t67*t69 1074 t149 = 5.011795824473985d-2*t13*t15*t67*t71*t73 1075 t150 = t67**2 1076 t151 = 1/t13**2 1077 t152 = 2.7571132928862224d-1/t1**2.333333333333333d+0 1078 t153 = 3.262020733413577d-1*t146*t60+t152+2.4465155500601823 1079 1 d-1*t143*t144 1080 t154 = 5.250822119331622d-1*t15*t59*t60*t67*t68*t9+1.7502740 1081 1 397772074d-1*t146*t15*t60*t9+1.3127055298329054d-1*t143*t 1082 2 144*t15*t9-1.0d+0*t10*t15*t153*t68+2.0d+0*t10*t15*t150*t1 1083 3 51+3.446391616107778d-2*t137*t15 1084 t155 = 9.690227711544375d-4*t14*t154*t65 1085 t156 = 1/t9**3 1086 t157 = 2.544083100456872d-4*t14*t156*t59*t60*t69 1087 t158 = 1/t1**2.6666666666666666d+0 1088 t159 = 4.135669939329334d-1*t15*t67*t68*t71*t72+2.7571132928 1089 1 862224d-1*t15*t158*t71-6.203504908994001d-1*t15*t153*t17* 1090 2 t68+1.2407009817988002d+0*t15*t150*t151*t17 1091 t160 = 5.011795824473985d-2*t14*t159*t71 1092 t161 = 1/t1**9.999999999999999d-1 1093 t162 = 1.670598608157995d-2*t14*t161*t71*t73 1094 t163 = 2.2500000000000003d+0*t23*t30*t56*t91**2/t54**3 1095 t164 = -2.2500000000000003d+0*t119*t23*t56*t91*t92 1096 t165 = t82**2 1097 t166 = 1/t46**2 1098 t167 = 1.1439791123983827d+0*t146*t60+t152+8.57984334298787d 1099 1 -1*t143*t144 1100 t168 = t87**2 1101 t169 = 1/t51**2 1102 t170 = 1.761046976492036d+0*t146*t60+t152+1.320785232369027d 1103 1 +0*t143*t144 1104 t171 = 2.5058979122369923d-2*t51*t53*t71*t87*t90+8.352993040 1105 1 789976d-3*t161*t52*t71*t90+2.667310007273315d-3*t51*t53*t 1106 2 86*t87*t89+7.002785192652656d-4*t52*t59*t60*t89/t49**3+2. 1107 3 5058979122369923d-2*t52*t71*(4.135669939329334d-1*t53*t71 1108 4 *t72*t87*t88-6.203504908994001d-1*t17*t170*t53*t88+2.7571 1109 5 132928862224d-1*t158*t53*t71+1.2407009817988002d+0*t168*t 1110 6 169*t17*t53)+2.667310007273315d-3*t52*t86*(5.250822119331 1111 7 622d-1*t49*t53*t59*t60*t87*t88-1.0d+0*t170*t50*t53*t88+1. 1112 8 7502740397772074d-1*t146*t49*t53*t60+2.0d+0*t168*t169*t50 1113 9 *t53+1.3127055298329054d-1*t143*t144*t49*t53+3.4463916161 1114 : 07778d-2*t137*t53)-5.011795824473985d-2*t46*t48*t71*t82*t 1115 ; 85-1.670598608157995d-2*t161*t47*t71*t85-4.43137376774953 1116 < 8d-3*t46*t48*t81*t82*t84-1.1634177699362593d-3*t47*t59*t6 1117 = 0*t84/t44**3-5.011795824473985d-2*t47*t71*(4.135669939329 1118 > 334d-1*t48*t71*t72*t82*t83-6.203504908994001d-1*t167*t17* 1119 ? t48*t83+2.7571132928862224d-1*t158*t48*t71+1.240700981798 1120 @ 8002d+0*t165*t166*t17*t48)-4.431373767749538d-3*t47*t81*( 1121 1 5.250822119331622d-1*t44*t48*t59*t60*t82*t83-1.0d+0*t167* 1122 2 t45*t48*t83+1.7502740397772074d-1*t146*t44*t48*t60+2.0d+0 1123 3 *t165*t166*t45*t48+1.3127055298329054d-1*t143*t144*t44*t4 1124 4 8+3.446391616107778d-2*t137*t48)-1.2690536516754763d-1*t1 1125 5 46*t60*t78*t80-9.517902387566071d-2*t143*t144*t78*t80+9.9 1126 6 95362477254237d-2*t137*t80/t43**3-1.372209729363942d-1*t1 1127 7 37/(t43**5*t79**2)+1.6127625339649027d-1*t146*t60*t75*t77 1128 8 +1.2095719004736769d-1*t143*t144*t75*t77-1.27024937798583 1129 9 4d-1*t137*t77/t42**3+2.560822746052464d-4*t137/(t42**5*t7 1130 : 6**2) 1131 t172 = -1.1250000000000002d+0*t171*t23*t30*t56*t92 1132 t173 = 1/t31**5 1133 t174 = 1/t95**2 1134 t175 = 2.255165148260897d-1*t137*t173*t174 1135 t176 = 1/t31**3 1136 t177 = -5.035668532593766d-3*t137*t176*t96 1137 t178 = 4.795123904554167d-3*t143*t144*t94*t96 1138 t179 = 6.393498539405557d-3*t146*t60*t94*t96 1139 t180 = -3.6490335179177674d-4*t101*t35*t37*t98*t99 1140 t181 = -2.722148880047894d-2*t103*t35*t37*t71*t99 1141 t182 = t99**2 1142 t183 = 1/t35**2 1143 t184 = 9.349526351979897d-2*t146*t60+t152+7.012144763984922d 1144 1 -2*t143*t144 1145 t185 = 5.250822119331622d-1*t100*t33*t37*t59*t60*t99+1.75027 1146 1 40397772074d-1*t146*t33*t37*t60-1.0d+0*t100*t184*t34*t37+ 1147 2 2.0d+0*t182*t183*t34*t37+1.3127055298329054d-1*t143*t144* 1148 3 t33*t37+3.446391616107778d-2*t137*t37 1149 t186 = -3.6490335179177674d-4*t185*t36*t98 1150 t187 = 1/t33**3 1151 t188 = -9.580212955032547d-5*t101*t187*t36*t59*t60 1152 t189 = 4.135669939329334d-1*t100*t37*t71*t72*t99+2.757113292 1153 1 8862224d-1*t158*t37*t71-6.203504908994001d-1*t100*t17*t18 1154 2 4*t37+1.2407009817988002d+0*t17*t182*t183*t37 1155 t190 = -2.722148880047894d-2*t189*t36*t71 1156 t191 = -9.073829600159646d-3*t103*t161*t36*t71 1157 t192 = -8*t105*t107*t40 1158 t193 = t40*t41*(3.6490335179177674d-4*t101*t35*t37*t98*t99+2 1159 1 .722148880047894d-2*t103*t35*t37*t71*t99+3.64903351791776 1160 2 74d-4*t185*t36*t98-6.393498539405557d-3*t146*t60*t94*t96- 1161 3 4.795123904554167d-3*t143*t144*t94*t96+5.035668532593766d 1162 4 -3*t137*t176*t96+2.722148880047894d-2*t189*t36*t71+9.0738 1163 5 29600159646d-3*t103*t161*t36*t71+9.580212955032547d-5*t10 1164 6 1*t187*t36*t59*t60-2.255165148260897d-1*t137*t173*t174+1. 1165 7 709920934161365d+0*t171) 1166 t194 = 20*t40*t55/t1**6 1167 t195 = t19**2 1168 t196 = 12*t195*t41*t55 1169 t197 = t115**2 1170 t198 = 1/t27**2 1171 t199 = 6.178834917961894d-1*t146*t60+t152+4.63412618847142d- 1172 1 1*t143*t144 1173 t200 = 1.1250000000000002d+0*t23*t56*t57*(-5.011795824473985 1174 1 d-2*t13*t15*t67*t71*t73-1.670598608157995d-2*t14*t161*t71 1175 2 *t73+2.5058979122369923d-2*t28*t71*(4.135669939329334d-1* 1176 3 t115*t116*t29*t71*t72+2.7571132928862224d-1*t158*t29*t71- 1177 4 6.203504908994001d-1*t116*t17*t199*t29+1.2407009817988002 1178 5 d+0*t17*t197*t198*t29)+2.5058979122369923d-2*t115*t118*t2 1179 6 7*t29*t71+8.352993040789976d-3*t118*t161*t28*t71-5.011795 1180 7 824473985d-2*t14*t159*t71-9.690227711544375d-4*t13*t15*t6 1181 8 5*t67*t69-2.544083100456872d-4*t14*t156*t59*t60*t69-9.690 1182 9 227711544375d-4*t14*t154*t65+4.176057139642926d-2*t146*t6 1183 : 0*t61*t63+3.1320428547321943d-2*t143*t144*t61*t63-3.28915 1184 ; 9980064472d-2*t137*t141*t63+2.2478670955426108d-3*t114*t2 1185 < 8*(5.250822119331622d-1*t115*t116*t25*t29*t59*t60+1.75027 1186 = 40397772074d-1*t146*t25*t29*t60-1.0d+0*t116*t199*t26*t29+ 1187 > 2.0d+0*t197*t198*t26*t29+1.3127055298329054d-1*t143*t144* 1188 ? t25*t29+3.446391616107778d-2*t137*t29)+5.901575133296435d 1189 @ -4*t117*t28*t59*t60/t25**3-4.3465070592240396d-2*t111*t11 1190 1 3*t146*t60+2.2478670955426108d-3*t114*t115*t117*t27*t29+3 1191 2 .4234103112606934d-2*t113*t137/t24**3-7.662163788798045d- 1192 3 1*t137/(t112**2*t24**5)-3.2598802944180294d-2*t111*t113*t 1193 4 143*t144+1.2448480831567728d+0*t137*t138*t139) 1194 t201 = 1/t21**6.666666666666666d-1 1195 t202 = 1/t1**3 1196 t203 = -2*t19*t202 1197 t204 = 2*t121 1198 t205 = 1/t22**6.666666666666666d-1 1199 t206 = 2*t19*t202 1200 t207 = -2*t121 1201 fnc(iq) = 1.0d+0*t1*t58*wght+fnc(iq) 1202 Amat(iq,D1_RA) = 1.0d+0*t1*t130*wght+t131+Amat(iq,D1_RA) 1203 Amat(iq,D1_RB) = 1.0d+0*t1*t136*wght+t131+Amat(iq,D1_RB) 1204 Amat2(iq,D2_RA_RA) = 1.0d+0*t1*(-2.2500000000000003d+0*t129* 1205 1 t30*t56*t91*t92-2.2500000000000003d+0*t110*t23*t30*t91*t9 1206 2 2+1.1250000000000002d+0*(1.3333333333333333d+0*t128*(t207 1207 3 +t206)+4.444444444444444d-1*t127**2*t205+1.33333333333333 1208 4 33d+0*t125*(t204+t203)+4.444444444444444d-1*t124**2*t201) 1209 5 *t30*t56*t57+2.2500000000000003d+0*t119*t129*t56*t57+1.12 1210 6 50000000000002d+0*t23*t30*(-32*t107*t109*t55+8*t105*t109* 1211 7 t41+t196+t194+t193+t192+t191+t190+t188+t186+t181+t180+t17 1212 8 9+t178+t177+t175)*t57+2.2500000000000003d+0*t110*t129*t30 1213 9 *t57+2.2500000000000003d+0*t110*t119*t23*t57+t200+t172+t1 1214 : 64+t163+t162+t160+t157+t155+t149+t148+t147+t145+t142+t140 1215 ; )*wght+2.0d+0*t130*wght+Amat2(iq,D2_RA_RA) 1216 Amat2(iq,D2_RA_RB) = 1.0d+0*t1*(-1.1250000000000002d+0*t135* 1217 1 t30*t56*t91*t92-1.1250000000000002d+0*t129*t30*t56*t91*t9 1218 2 2-1.1250000000000002d+0*t132*t23*t30*t91*t92-1.1250000000 1219 3 000002d+0*t110*t23*t30*t91*t92+1.1250000000000002d+0*(4.4 1220 4 44444444444444d-1*t127*t134*t205+2.6666666666666666d+0*t1 1221 5 28*t19*t202-2.6666666666666666d+0*t125*t19*t202+4.4444444 1222 6 44444444d-1*t124*t133*t201)*t30*t56*t57+1.125000000000000 1223 7 2d+0*t119*t135*t56*t57+1.1250000000000002d+0*t119*t129*t5 1224 8 6*t57+1.1250000000000002d+0*t23*t30*(-12*t195*t41*t55+t19 1225 9 4+t193+t192+t191+t190+t188+t186+t181+t180+t179+t178+t177+ 1226 : t175)*t57+1.1250000000000002d+0*t110*t135*t30*t57+1.12500 1227 ; 00000000002d+0*t129*t132*t30*t57+1.1250000000000002d+0*t1 1228 < 19*t132*t23*t57+1.1250000000000002d+0*t110*t119*t23*t57+t 1229 = 200+t172+t164+t163+t162+t160+t157+t155+t149+t148+t147+t14 1230 > 5+t142+t140)*wght+1.0d+0*t136*wght+1.0d+0*t130*wght+Amat2 1231 ? (iq,D2_RA_RB) 1232 Amat2(iq,D2_RB_RB) = 1.0d+0*t1*(-2.2500000000000003d+0*t135* 1233 1 t30*t56*t91*t92-2.2500000000000003d+0*t132*t23*t30*t91*t9 1234 2 2+1.1250000000000002d+0*(1.3333333333333333d+0*t125*(t207 1235 3 +t203)+1.3333333333333333d+0*t128*(t206+t204)+4.444444444 1236 4 444444d-1*t134**2*t205+4.444444444444444d-1*t133**2*t201) 1237 5 *t30*t56*t57+2.2500000000000003d+0*t119*t135*t56*t57+1.12 1238 6 50000000000002d+0*t23*t30*(32*t107*t109*t55-8*t105*t109*t 1239 7 41+t196+t194+t193+t192+t191+t190+t188+t186+t181+t180+t179 1240 8 +t178+t177+t175)*t57+2.2500000000000003d+0*t132*t135*t30* 1241 9 t57+2.2500000000000003d+0*t119*t132*t23*t57+t200+t172+t16 1242 : 4+t163+t162+t160+t157+t155+t149+t148+t147+t145+t142+t140) 1243 ; *wght+2.0d+0*t136*wght+Amat2(iq,D2_RB_RB) 1244 elseif (rhoa.gt.tol_rho.and.rhob.le.tol_rho) then 1245 t1 = rhoa**3.333333333333333d-1 1246 t2 = t1**5.0d-1 1247 t3 = 1/t2 1248 t4 = 1/t1 1249 t5 = 6.203504908994001d-1*t4 1250 t6 = t5+2.935818660072219d+0*t3+1.29352d+1 1251 t7 = abs(t6) 1252 t8 = 1/t7 1253 t9 = abs(t4) 1254 t10 = log(6.203504908994001d-1*t8*t9) 1255 t11 = 7.876233178997433d-1*t3 1256 t12 = t11+1.0498d-1 1257 t13 = t12**2 1258 t14 = log(1.0d+0*t13*t8) 1259 t15 = 1.5752466357994865d+0*t3 1260 t16 = t15+3.72744d+0 1261 t17 = atan(6.15199081975908d+0/t16) 1262 t18 = t5+5.560951426165704d+0*t3+1.8057800000000002d+1 1263 t19 = abs(t18) 1264 t20 = 1/t19 1265 t21 = t11+3.25d-1 1266 t22 = t21**2 1267 t23 = t15+7.06042d+0 1268 t24 = 1.554535d-2*log(6.203504908994001d-1*t20*t9)+5.2491393 1269 1 16978092d-2*atan(4.7309269095601136d+0/t23)+2.24786709554 1270 2 26108d-3*log(1.0d+0*t20*t22)-3.8783294878113006d-2*t17-9. 1271 3 690227711544375d-4*t14-3.10907d-2*t10 1272 t25 = t5+8.414573716781907d-1*t3+1.14813d+1 1273 t26 = abs(t25) 1274 t27 = 1/t26 1275 t28 = log(6.203504908994001d-1*t27*t9) 1276 t29 = t11+2.28344d-1 1277 t30 = t29**2 1278 t31 = log(1.0d+0*t27*t30) 1279 t32 = t15+1.0683499999999999d+0 1280 t33 = atan(6.692072046645942d+0/t32) 1281 t34 = t5+1.0295812011585444d+1*t3+4.2719799999999997d+1 1282 t35 = abs(t34) 1283 t36 = 1/t35 1284 t37 = t5+1.5849422788428325d+1*t3+1.01578d+2 1285 t38 = abs(t37) 1286 t39 = 1/t38 1287 t40 = t11+4.09286d-1 1288 t41 = t40**2 1289 t42 = t11+7.43294d-1 1290 t43 = t42**2 1291 t44 = t15+1.3072d+1 1292 t45 = t15+2.0123100000000002d+1 1293 t46 = 1.554535d-2*log(6.203504908994001d-1*t39*t9)-3.10907d- 1294 1 2*log(6.203504908994001d-1*t36*t9)+6.188180297906176d-1*a 1295 2 tan(1.171685277708971d+0/t45)-2.052197293770518d+1*atan(4 1296 3 .4899888641576796d-2/t44)+2.667310007273315d-3*log(1.0d+0 1297 4 *t39*t43)-4.431373767749538d-3*log(1.0d+0*t36*t41) 1298 t47 = 1.0d+0*(1.709920934161365d+0*t46+5.458482358638966d-3* 1299 1 t33+3.6490335179177674d-4*t31+1.688686394038963d-2*t28)-5 1300 2 .458482358638966d-3*t33-3.6490335179177674d-4*t31-1.68868 1301 3 6394038963d-2*t28 1302 t48 = 1/t46 1303 t49 = 5.848223622634643d-1*t24*t47*t48+3.8783294878113006d-2 1304 1 *t17+9.690227711544375d-4*t14+3.10907d-2*t10 1305 t50 = 1/t9 1306 t51 = -2.067834969664667d-1/rhoa**1.3333333333333333d+0 1307 t52 = 1/t2**3 1308 t53 = 1/rhoa**6.666666666666667d-1 1309 t54 = t51-4.8930311001203647d-1*t52*t53 1310 t55 = 1/t6 1311 t56 = 1/rhoa**1.6666666666666666d+0 1312 t57 = -6.203504908994001d-1*t54*t55*t8*t9-2.067834969664667d 1313 1 -1*t50*t56*t8 1314 t58 = 1/t16**2 1315 t59 = 3.784699104639999d+1*t58+1 1316 t60 = 1/t59 1317 t61 = 1/t13 1318 t62 = -1.0d+0*t13*t54*t55*t8-2.625411059665811d-1*t12*t52*t5 1319 1 3*t8 1320 t63 = t51-9.26825237694284d-1*t52*t53 1321 t64 = 1/t18 1322 t65 = -6.203504908994001d-1*t20*t63*t64*t9-2.067834969664667 1323 1 d-1*t20*t50*t56 1324 t66 = 1/t23**2 1325 t67 = 2.238166942360001d+1*t66+1 1326 t68 = 1/t67 1327 t69 = 1/t22 1328 t70 = -1.0d+0*t20*t22*t63*t64-2.625411059665811d-1*t20*t21*t 1329 1 52*t53 1330 t71 = 2.2478670955426108d-3*t19*t69*t70-9.690227711544375d-4 1331 1 *t61*t62*t7-5.011795824473985d-2*t50*t57*t7+6.51976058883 1332 2 6059d-2*t52*t53*t66*t68+2.5058979122369923d-2*t19*t50*t65 1333 3 -6.264085709464389d-2*t52*t53*t58*t60 1334 t72 = 1/t46**2 1335 t73 = t51-1.715968668597574d+0*t52*t53 1336 t74 = 1/t34 1337 t75 = -6.203504908994001d-1*t36*t73*t74*t9-2.067834969664667 1338 1 d-1*t36*t50*t56 1339 t76 = t51-2.641570464738054d+0*t52*t53 1340 t77 = 1/t37 1341 t78 = -6.203504908994001d-1*t39*t76*t77*t9-2.067834969664667 1342 1 d-1*t39*t50*t56 1343 t79 = 1/t44**2 1344 t80 = 2.016000000025997d-3*t79+1 1345 t81 = 1/t80 1346 t82 = 1/t45**2 1347 t83 = 1.3728463899999485d+0*t82+1 1348 t84 = 1/t83 1349 t85 = 1/t41 1350 t86 = -1.0d+0*t36*t41*t73*t74-2.625411059665811d-1*t36*t40*t 1351 1 52*t53 1352 t87 = 1/t43 1353 t88 = -1.0d+0*t39*t43*t76*t77-2.625411059665811d-1*t39*t42*t 1354 1 52*t53 1355 t89 = 2.667310007273315d-3*t38*t87*t88-4.431373767749538d-3* 1356 1 t35*t85*t86+1.9035804775132142d-1*t52*t53*t82*t84-2.41914 1357 2 38009473537d-1*t52*t53*t79*t81+2.5058979122369923d-2*t38* 1358 3 t50*t78-5.011795824473985d-2*t35*t50*t75 1359 t90 = t51-1.4024289527969844d-1*t52*t53 1360 t91 = 1/t25 1361 t92 = -6.203504908994001d-1*t27*t9*t90*t91-2.067834969664667 1362 1 d-1*t27*t50*t56 1363 t93 = 1/t32**2 1364 t94 = 4.4783828277500004d+1*t93+1 1365 t95 = 1/t94 1366 t96 = 1/t30 1367 t97 = -1.0d+0*t27*t30*t90*t91-2.625411059665811d-1*t27*t29*t 1368 1 52*t53 1369 t98 = 1.0d+0*(3.6490335179177674d-4*t26*t96*t97+9.5902478091 1370 1 08334d-3*t52*t53*t93*t95+2.722148880047894d-2*t26*t50*t92 1371 2 +1.709920934161365d+0*t89)-3.6490335179177674d-4*t26*t96* 1372 3 t97-9.590247809108334d-3*t52*t53*t93*t95-2.72214888004789 1373 4 4d-2*t26*t50*t92 1374 t99 = 5.848223622634643d-1*t24*t48*t98-5.848223622634643d-1* 1375 1 t24*t47*t72*t89+5.848223622634643d-1*t47*t48*t71+9.690227 1376 2 711544375d-4*t61*t62*t7+5.011795824473985d-2*t50*t57*t7+6 1377 3 .264085709464389d-2*t52*t53*t58*t60 1378 t100 = 1/t59**2 1379 t101 = 1/t16**5 1380 t102 = 1/rhoa**2.3333333333333334d+0 1381 t103 = 1/t16**3 1382 t104 = 1/rhoa**1.6666666666666669d+0 1383 t105 = t54**2 1384 t106 = 1/t6**2 1385 t107 = 2.7571132928862224d-1/rhoa**2.333333333333333d+0 1386 t108 = 1/t2**5 1387 t109 = 1/rhoa**1.3333333333333336d+0 1388 t110 = 3.262020733413577d-1*t104*t52+2.4465155500601823d-1*t 1389 1 108*t109+t107 1390 t111 = 1/rhoa**2.6666666666666666d+0 1391 t112 = -6.203504908994001d-1*t110*t55*t8*t9+1.24070098179880 1392 1 02d+0*t105*t106*t8*t9+4.135669939329334d-1*t50*t54*t55*t5 1393 2 6*t8+2.7571132928862224d-1*t111*t50*t8 1394 t113 = 1/rhoa**9.999999999999999d-1 1395 t114 = 1/t12**3 1396 t115 = 5.250822119331622d-1*t12*t52*t53*t54*t55*t8-1.0d+0*t1 1397 1 10*t13*t55*t8+1.7502740397772074d-1*t104*t12*t52*t8+2.0d+ 1398 2 0*t105*t106*t13*t8+1.3127055298329054d-1*t108*t109*t12*t8 1399 3 +3.446391616107778d-2*t102*t8 1400 t116 = 1/t94**2 1401 t117 = 1/t32**5 1402 t118 = 1/t32**3 1403 t119 = t90**2 1404 t120 = 1/t25**2 1405 t121 = 9.349526351979897d-2*t104*t52+7.012144763984922d-2*t1 1406 1 08*t109+t107 1407 t122 = 4.135669939329334d-1*t27*t50*t56*t90*t91-6.2035049089 1408 1 94001d-1*t121*t27*t9*t91+1.2407009817988002d+0*t119*t120* 1409 2 t27*t9+2.7571132928862224d-1*t111*t27*t50 1410 t123 = 1/t29**3 1411 t124 = 5.250822119331622d-1*t27*t29*t52*t53*t90*t91-1.0d+0*t 1412 1 121*t27*t30*t91+1.7502740397772074d-1*t104*t27*t29*t52+2. 1413 2 0d+0*t119*t120*t27*t30+1.3127055298329054d-1*t108*t109*t2 1414 3 7*t29+3.446391616107778d-2*t102*t27 1415 t125 = t73**2 1416 t126 = 1/t34**2 1417 t127 = 1.1439791123983827d+0*t104*t52+8.57984334298787d-1*t1 1418 1 08*t109+t107 1419 t128 = t76**2 1420 t129 = 1/t37**2 1421 t130 = 1.761046976492036d+0*t104*t52+1.320785232369027d+0*t1 1422 1 08*t109+t107 1423 t131 = 2.5058979122369923d-2*t38*t50*(-6.203504908994001d-1* 1424 1 t130*t39*t77*t9+1.2407009817988002d+0*t128*t129*t39*t9+4. 1425 2 135669939329334d-1*t39*t50*t56*t76*t77+2.7571132928862224 1426 3 d-1*t111*t39*t50)-5.011795824473985d-2*t35*t50*(-6.203504 1427 4 908994001d-1*t127*t36*t74*t9+1.2407009817988002d+0*t125*t 1428 5 126*t36*t9+4.135669939329334d-1*t36*t50*t56*t73*t74+2.757 1429 6 1132928862224d-1*t111*t36*t50)+2.667310007273315d-3*t37*t 1430 7 39*t76*t87*t88+7.002785192652656d-4*t38*t52*t53*t88/t42** 1431 8 3+2.667310007273315d-3*t38*(5.250822119331622d-1*t39*t42* 1432 9 t52*t53*t76*t77-1.0d+0*t130*t39*t43*t77+1.750274039777207 1433 : 4d-1*t104*t39*t42*t52+2.0d+0*t128*t129*t39*t43+1.31270552 1434 ; 98329054d-1*t108*t109*t39*t42+3.446391616107778d-2*t102*t 1435 < 39)*t87-4.431373767749538d-3*t34*t36*t73*t85*t86-1.163417 1436 = 7699362593d-3*t35*t52*t53*t86/t40**3-4.431373767749538d-3 1437 > *t35*(5.250822119331622d-1*t36*t40*t52*t53*t73*t74-1.0d+0 1438 ? *t127*t36*t41*t74+1.7502740397772074d-1*t104*t36*t40*t52+ 1439 @ 2.0d+0*t125*t126*t36*t41+1.3127055298329054d-1*t108*t109* 1440 1 t36*t40+3.446391616107778d-2*t102*t36)*t85-1.269053651675 1441 2 4763d-1*t104*t52*t82*t84-9.517902387566071d-2*t108*t109*t 1442 3 82*t84+9.995362477254237d-2*t102*t84/t45**3-1.37220972936 1443 4 3942d-1*t102/(t45**5*t83**2)+1.6127625339649027d-1*t104*t 1444 5 52*t79*t81+1.2095719004736769d-1*t108*t109*t79*t81-1.2702 1445 6 49377985834d-1*t102*t81/t44**3+2.560822746052464d-4*t102/ 1446 7 (t44**5*t80**2)+2.5058979122369923d-2*t37*t39*t50*t76*t78 1447 8 +8.352993040789976d-3*t113*t38*t50*t78-5.011795824473985d 1448 9 -2*t34*t36*t50*t73*t75-1.670598608157995d-2*t113*t35*t50* 1449 : t75 1450 t132 = t63**2 1451 t133 = 1/t18**2 1452 t134 = 6.178834917961894d-1*t104*t52+4.63412618847142d-1*t10 1453 1 8*t109+t107 1454 fnc(iq) = 1.0d+0*rhoa*t49*wght+fnc(iq) 1455 Amat(iq,D1_RA) = 1.0d+0*rhoa*t99*wght+1.0d+0*t49*wght+Amat(i 1456 1 q,D1_RA) 1457 Amat2(iq,D2_RA_RA) = 2.0d+0*t99*wght+1.0d+0*rhoa*(-1.1696447 1458 1 245269286d+0*t24*t72*t89*t98+1.1696447245269286d+0*t48*t7 1459 2 1*t98+5.848223622634643d-1*t24*t48*(1.0d+0*(3.64903351791 1460 3 77674d-4*t25*t27*t90*t96*t97+9.580212955032547d-5*t123*t2 1461 4 6*t52*t53*t97+3.6490335179177674d-4*t124*t26*t96-6.393498 1462 5 539405557d-3*t104*t52*t93*t95-4.795123904554167d-3*t108*t 1463 6 109*t93*t95+5.035668532593766d-3*t102*t118*t95+2.72214888 1464 7 0047894d-2*t25*t27*t50*t90*t92+9.073829600159646d-3*t113* 1465 8 t26*t50*t92+2.722148880047894d-2*t122*t26*t50+1.709920934 1466 9 161365d+0*t131-2.255165148260897d-1*t102*t116*t117)-3.649 1467 : 0335179177674d-4*t25*t27*t90*t96*t97-9.580212955032547d-5 1468 ; *t123*t26*t52*t53*t97-3.6490335179177674d-4*t124*t26*t96+ 1469 < 6.393498539405557d-3*t104*t52*t93*t95+4.795123904554167d- 1470 = 3*t108*t109*t93*t95-5.035668532593766d-3*t102*t118*t95-2. 1471 > 722148880047894d-2*t25*t27*t50*t90*t92-9.073829600159646d 1472 ? -3*t113*t26*t50*t92-2.722148880047894d-2*t122*t26*t50+2.2 1473 @ 55165148260897d-1*t102*t116*t117)+5.848223622634643d-1*t4 1474 1 7*t48*(2.5058979122369923d-2*t19*t50*(-6.203504908994001d 1475 2 -1*t134*t20*t64*t9+1.2407009817988002d+0*t132*t133*t20*t9 1476 3 +4.135669939329334d-1*t20*t50*t56*t63*t64+2.7571132928862 1477 4 224d-1*t111*t20*t50)-9.690227711544375d-4*t54*t6*t61*t62* 1478 5 t8-5.011795824473985d-2*t50*t54*t57*t6*t8+2.2478670955426 1479 6 108d-3*t18*t20*t63*t69*t70+5.901575133296435d-4*t19*t52*t 1480 7 53*t70/t21**3-2.544083100456872d-4*t114*t52*t53*t62*t7-9. 1481 8 690227711544375d-4*t115*t61*t7-1.670598608157995d-2*t113* 1482 9 t50*t57*t7-5.011795824473985d-2*t112*t50*t7+2.24786709554 1483 : 26108d-3*t19*(5.250822119331622d-1*t20*t21*t52*t53*t63*t6 1484 ; 4-1.0d+0*t134*t20*t22*t64+1.7502740397772074d-1*t104*t20* 1485 < t21*t52+2.0d+0*t132*t133*t20*t22+1.3127055298329054d-1*t1 1486 = 08*t109*t20*t21+3.446391616107778d-2*t102*t20)*t69-4.3465 1487 > 070592240396d-2*t104*t52*t66*t68-3.2598802944180294d-2*t1 1488 ? 08*t109*t66*t68+3.4234103112606934d-2*t102*t68/t23**3-7.6 1489 @ 62163788798045d-1*t102/(t23**5*t67**2)+2.5058979122369923 1490 1 d-2*t18*t20*t50*t63*t65+8.352993040789976d-3*t113*t19*t50 1491 2 *t65+4.176057139642926d-2*t104*t52*t58*t60+3.132042854732 1492 3 1943d-2*t108*t109*t58*t60-3.289159980064472d-2*t102*t103* 1493 4 t60+1.2448480831567728d+0*t100*t101*t102)+1.1696447245269 1494 5 286d+0*t24*t47*t89**2/t46**3-1.1696447245269286d+0*t47*t7 1495 6 1*t72*t89+9.690227711544375d-4*t54*t6*t61*t62*t8+5.011795 1496 7 824473985d-2*t50*t54*t57*t6*t8-5.848223622634643d-1*t131* 1497 8 t24*t47*t72+2.544083100456872d-4*t114*t52*t53*t62*t7+9.69 1498 9 0227711544375d-4*t115*t61*t7+1.670598608157995d-2*t113*t5 1499 : 0*t57*t7+5.011795824473985d-2*t112*t50*t7-4.1760571396429 1500 ; 26d-2*t104*t52*t58*t60-3.1320428547321943d-2*t108*t109*t5 1501 < 8*t60+3.289159980064472d-2*t102*t103*t60-1.24484808315677 1502 = 28d+0*t100*t101*t102)*wght+Amat2(iq,D2_RA_RA) 1503 elseif (rhoa.le.tol_rho.and.rhob.gt.tol_rho) then 1504 t1 = rhob**3.333333333333333d-1 1505 t2 = t1**5.0d-1 1506 t3 = 1/t2 1507 t4 = 1/t1 1508 t5 = 6.203504908994001d-1*t4 1509 t6 = t5+2.935818660072219d+0*t3+1.29352d+1 1510 t7 = abs(t6) 1511 t8 = 1/t7 1512 t9 = abs(t4) 1513 t10 = log(6.203504908994001d-1*t8*t9) 1514 t11 = 7.876233178997433d-1*t3 1515 t12 = t11+1.0498d-1 1516 t13 = t12**2 1517 t14 = log(1.0d+0*t13*t8) 1518 t15 = 1.5752466357994865d+0*t3 1519 t16 = t15+3.72744d+0 1520 t17 = atan(6.15199081975908d+0/t16) 1521 t18 = t5+5.560951426165704d+0*t3+1.8057800000000002d+1 1522 t19 = abs(t18) 1523 t20 = 1/t19 1524 t21 = t11+3.25d-1 1525 t22 = t21**2 1526 t23 = t15+7.06042d+0 1527 t24 = 1.554535d-2*log(6.203504908994001d-1*t20*t9)+5.2491393 1528 1 16978092d-2*atan(4.7309269095601136d+0/t23)+2.24786709554 1529 2 26108d-3*log(1.0d+0*t20*t22)-3.8783294878113006d-2*t17-9. 1530 3 690227711544375d-4*t14-3.10907d-2*t10 1531 t25 = t5+8.414573716781907d-1*t3+1.14813d+1 1532 t26 = abs(t25) 1533 t27 = 1/t26 1534 t28 = log(6.203504908994001d-1*t27*t9) 1535 t29 = t11+2.28344d-1 1536 t30 = t29**2 1537 t31 = log(1.0d+0*t27*t30) 1538 t32 = t15+1.0683499999999999d+0 1539 t33 = atan(6.692072046645942d+0/t32) 1540 t34 = t5+1.0295812011585444d+1*t3+4.2719799999999997d+1 1541 t35 = abs(t34) 1542 t36 = 1/t35 1543 t37 = t5+1.5849422788428325d+1*t3+1.01578d+2 1544 t38 = abs(t37) 1545 t39 = 1/t38 1546 t40 = t11+4.09286d-1 1547 t41 = t40**2 1548 t42 = t11+7.43294d-1 1549 t43 = t42**2 1550 t44 = t15+1.3072d+1 1551 t45 = t15+2.0123100000000002d+1 1552 t46 = 1.554535d-2*log(6.203504908994001d-1*t39*t9)-3.10907d- 1553 1 2*log(6.203504908994001d-1*t36*t9)+6.188180297906176d-1*a 1554 2 tan(1.171685277708971d+0/t45)-2.052197293770518d+1*atan(4 1555 3 .4899888641576796d-2/t44)+2.667310007273315d-3*log(1.0d+0 1556 4 *t39*t43)-4.431373767749538d-3*log(1.0d+0*t36*t41) 1557 t47 = 1.0d+0*(1.709920934161365d+0*t46+5.458482358638966d-3* 1558 1 t33+3.6490335179177674d-4*t31+1.688686394038963d-2*t28)-5 1559 2 .458482358638966d-3*t33-3.6490335179177674d-4*t31-1.68868 1560 3 6394038963d-2*t28 1561 t48 = 1/t46 1562 t49 = 5.848223622634643d-1*t24*t47*t48+3.8783294878113006d-2 1563 1 *t17+9.690227711544375d-4*t14+3.10907d-2*t10 1564 t50 = 1/t9 1565 t51 = -2.067834969664667d-1/rhob**1.3333333333333333d+0 1566 t52 = 1/t2**3 1567 t53 = 1/rhob**6.666666666666667d-1 1568 t54 = t51-4.8930311001203647d-1*t52*t53 1569 t55 = 1/t6 1570 t56 = 1/rhob**1.6666666666666666d+0 1571 t57 = -6.203504908994001d-1*t54*t55*t8*t9-2.067834969664667d 1572 1 -1*t50*t56*t8 1573 t58 = 1/t16**2 1574 t59 = 3.784699104639999d+1*t58+1 1575 t60 = 1/t59 1576 t61 = 1/t13 1577 t62 = -1.0d+0*t13*t54*t55*t8-2.625411059665811d-1*t12*t52*t5 1578 1 3*t8 1579 t63 = t51-9.26825237694284d-1*t52*t53 1580 t64 = 1/t18 1581 t65 = -6.203504908994001d-1*t20*t63*t64*t9-2.067834969664667 1582 1 d-1*t20*t50*t56 1583 t66 = 1/t23**2 1584 t67 = 2.238166942360001d+1*t66+1 1585 t68 = 1/t67 1586 t69 = 1/t22 1587 t70 = -1.0d+0*t20*t22*t63*t64-2.625411059665811d-1*t20*t21*t 1588 1 52*t53 1589 t71 = 2.2478670955426108d-3*t19*t69*t70-9.690227711544375d-4 1590 1 *t61*t62*t7-5.011795824473985d-2*t50*t57*t7+6.51976058883 1591 2 6059d-2*t52*t53*t66*t68+2.5058979122369923d-2*t19*t50*t65 1592 3 -6.264085709464389d-2*t52*t53*t58*t60 1593 t72 = 1/t46**2 1594 t73 = t51-1.715968668597574d+0*t52*t53 1595 t74 = 1/t34 1596 t75 = -6.203504908994001d-1*t36*t73*t74*t9-2.067834969664667 1597 1 d-1*t36*t50*t56 1598 t76 = t51-2.641570464738054d+0*t52*t53 1599 t77 = 1/t37 1600 t78 = -6.203504908994001d-1*t39*t76*t77*t9-2.067834969664667 1601 1 d-1*t39*t50*t56 1602 t79 = 1/t44**2 1603 t80 = 2.016000000025997d-3*t79+1 1604 t81 = 1/t80 1605 t82 = 1/t45**2 1606 t83 = 1.3728463899999485d+0*t82+1 1607 t84 = 1/t83 1608 t85 = 1/t41 1609 t86 = -1.0d+0*t36*t41*t73*t74-2.625411059665811d-1*t36*t40*t 1610 1 52*t53 1611 t87 = 1/t43 1612 t88 = -1.0d+0*t39*t43*t76*t77-2.625411059665811d-1*t39*t42*t 1613 1 52*t53 1614 t89 = 2.667310007273315d-3*t38*t87*t88-4.431373767749538d-3* 1615 1 t35*t85*t86+1.9035804775132142d-1*t52*t53*t82*t84-2.41914 1616 2 38009473537d-1*t52*t53*t79*t81+2.5058979122369923d-2*t38* 1617 3 t50*t78-5.011795824473985d-2*t35*t50*t75 1618 t90 = t51-1.4024289527969844d-1*t52*t53 1619 t91 = 1/t25 1620 t92 = -6.203504908994001d-1*t27*t9*t90*t91-2.067834969664667 1621 1 d-1*t27*t50*t56 1622 t93 = 1/t32**2 1623 t94 = 4.4783828277500004d+1*t93+1 1624 t95 = 1/t94 1625 t96 = 1/t30 1626 t97 = -1.0d+0*t27*t30*t90*t91-2.625411059665811d-1*t27*t29*t 1627 1 52*t53 1628 t98 = 1.0d+0*(3.6490335179177674d-4*t26*t96*t97+9.5902478091 1629 1 08334d-3*t52*t53*t93*t95+2.722148880047894d-2*t26*t50*t92 1630 2 +1.709920934161365d+0*t89)-3.6490335179177674d-4*t26*t96* 1631 3 t97-9.590247809108334d-3*t52*t53*t93*t95-2.72214888004789 1632 4 4d-2*t26*t50*t92 1633 t99 = 5.848223622634643d-1*t24*t48*t98-5.848223622634643d-1* 1634 1 t24*t47*t72*t89+5.848223622634643d-1*t47*t48*t71+9.690227 1635 2 711544375d-4*t61*t62*t7+5.011795824473985d-2*t50*t57*t7+6 1636 3 .264085709464389d-2*t52*t53*t58*t60 1637 t100 = 1/t59**2 1638 t101 = 1/t16**5 1639 t102 = 1/rhob**2.3333333333333334d+0 1640 t103 = 1/t16**3 1641 t104 = 1/rhob**1.6666666666666669d+0 1642 t105 = t54**2 1643 t106 = 1/t6**2 1644 t107 = 2.7571132928862224d-1/rhob**2.333333333333333d+0 1645 t108 = 1/t2**5 1646 t109 = 1/rhob**1.3333333333333336d+0 1647 t110 = 3.262020733413577d-1*t104*t52+2.4465155500601823d-1*t 1648 1 108*t109+t107 1649 t111 = 1/rhob**2.6666666666666666d+0 1650 t112 = -6.203504908994001d-1*t110*t55*t8*t9+1.24070098179880 1651 1 02d+0*t105*t106*t8*t9+4.135669939329334d-1*t50*t54*t55*t5 1652 2 6*t8+2.7571132928862224d-1*t111*t50*t8 1653 t113 = 1/rhob**9.999999999999999d-1 1654 t114 = 1/t12**3 1655 t115 = 5.250822119331622d-1*t12*t52*t53*t54*t55*t8-1.0d+0*t1 1656 1 10*t13*t55*t8+1.7502740397772074d-1*t104*t12*t52*t8+2.0d+ 1657 2 0*t105*t106*t13*t8+1.3127055298329054d-1*t108*t109*t12*t8 1658 3 +3.446391616107778d-2*t102*t8 1659 t116 = 1/t94**2 1660 t117 = 1/t32**5 1661 t118 = 1/t32**3 1662 t119 = t90**2 1663 t120 = 1/t25**2 1664 t121 = 9.349526351979897d-2*t104*t52+7.012144763984922d-2*t1 1665 1 08*t109+t107 1666 t122 = 4.135669939329334d-1*t27*t50*t56*t90*t91-6.2035049089 1667 1 94001d-1*t121*t27*t9*t91+1.2407009817988002d+0*t119*t120* 1668 2 t27*t9+2.7571132928862224d-1*t111*t27*t50 1669 t123 = 1/t29**3 1670 t124 = 5.250822119331622d-1*t27*t29*t52*t53*t90*t91-1.0d+0*t 1671 1 121*t27*t30*t91+1.7502740397772074d-1*t104*t27*t29*t52+2. 1672 2 0d+0*t119*t120*t27*t30+1.3127055298329054d-1*t108*t109*t2 1673 3 7*t29+3.446391616107778d-2*t102*t27 1674 t125 = t73**2 1675 t126 = 1/t34**2 1676 t127 = 1.1439791123983827d+0*t104*t52+8.57984334298787d-1*t1 1677 1 08*t109+t107 1678 t128 = t76**2 1679 t129 = 1/t37**2 1680 t130 = 1.761046976492036d+0*t104*t52+1.320785232369027d+0*t1 1681 1 08*t109+t107 1682 t131 = 2.5058979122369923d-2*t38*t50*(-6.203504908994001d-1* 1683 1 t130*t39*t77*t9+1.2407009817988002d+0*t128*t129*t39*t9+4. 1684 2 135669939329334d-1*t39*t50*t56*t76*t77+2.7571132928862224 1685 3 d-1*t111*t39*t50)-5.011795824473985d-2*t35*t50*(-6.203504 1686 4 908994001d-1*t127*t36*t74*t9+1.2407009817988002d+0*t125*t 1687 5 126*t36*t9+4.135669939329334d-1*t36*t50*t56*t73*t74+2.757 1688 6 1132928862224d-1*t111*t36*t50)+2.667310007273315d-3*t37*t 1689 7 39*t76*t87*t88+7.002785192652656d-4*t38*t52*t53*t88/t42** 1690 8 3+2.667310007273315d-3*t38*(5.250822119331622d-1*t39*t42* 1691 9 t52*t53*t76*t77-1.0d+0*t130*t39*t43*t77+1.750274039777207 1692 : 4d-1*t104*t39*t42*t52+2.0d+0*t128*t129*t39*t43+1.31270552 1693 ; 98329054d-1*t108*t109*t39*t42+3.446391616107778d-2*t102*t 1694 < 39)*t87-4.431373767749538d-3*t34*t36*t73*t85*t86-1.163417 1695 = 7699362593d-3*t35*t52*t53*t86/t40**3-4.431373767749538d-3 1696 > *t35*(5.250822119331622d-1*t36*t40*t52*t53*t73*t74-1.0d+0 1697 ? *t127*t36*t41*t74+1.7502740397772074d-1*t104*t36*t40*t52+ 1698 @ 2.0d+0*t125*t126*t36*t41+1.3127055298329054d-1*t108*t109* 1699 1 t36*t40+3.446391616107778d-2*t102*t36)*t85-1.269053651675 1700 2 4763d-1*t104*t52*t82*t84-9.517902387566071d-2*t108*t109*t 1701 3 82*t84+9.995362477254237d-2*t102*t84/t45**3-1.37220972936 1702 4 3942d-1*t102/(t45**5*t83**2)+1.6127625339649027d-1*t104*t 1703 5 52*t79*t81+1.2095719004736769d-1*t108*t109*t79*t81-1.2702 1704 6 49377985834d-1*t102*t81/t44**3+2.560822746052464d-4*t102/ 1705 7 (t44**5*t80**2)+2.5058979122369923d-2*t37*t39*t50*t76*t78 1706 8 +8.352993040789976d-3*t113*t38*t50*t78-5.011795824473985d 1707 9 -2*t34*t36*t50*t73*t75-1.670598608157995d-2*t113*t35*t50* 1708 : t75 1709 t132 = t63**2 1710 t133 = 1/t18**2 1711 t134 = 6.178834917961894d-1*t104*t52+4.63412618847142d-1*t10 1712 1 8*t109+t107 1713 fnc(iq) = 1.0d+0*rhob*t49*wght+fnc(iq) 1714 Amat(iq,D1_RB) = 1.0d+0*rhob*t99*wght+1.0d+0*t49*wght+Amat(i 1715 1 q,D1_RB) 1716 Amat2(iq,D2_RB_RB) = 2.0d+0*t99*wght+1.0d+0*rhob*(-1.1696447 1717 1 245269286d+0*t24*t72*t89*t98+1.1696447245269286d+0*t48*t7 1718 2 1*t98+5.848223622634643d-1*t24*t48*(1.0d+0*(3.64903351791 1719 3 77674d-4*t25*t27*t90*t96*t97+9.580212955032547d-5*t123*t2 1720 4 6*t52*t53*t97+3.6490335179177674d-4*t124*t26*t96-6.393498 1721 5 539405557d-3*t104*t52*t93*t95-4.795123904554167d-3*t108*t 1722 6 109*t93*t95+5.035668532593766d-3*t102*t118*t95+2.72214888 1723 7 0047894d-2*t25*t27*t50*t90*t92+9.073829600159646d-3*t113* 1724 8 t26*t50*t92+2.722148880047894d-2*t122*t26*t50+1.709920934 1725 9 161365d+0*t131-2.255165148260897d-1*t102*t116*t117)-3.649 1726 : 0335179177674d-4*t25*t27*t90*t96*t97-9.580212955032547d-5 1727 ; *t123*t26*t52*t53*t97-3.6490335179177674d-4*t124*t26*t96+ 1728 < 6.393498539405557d-3*t104*t52*t93*t95+4.795123904554167d- 1729 = 3*t108*t109*t93*t95-5.035668532593766d-3*t102*t118*t95-2. 1730 > 722148880047894d-2*t25*t27*t50*t90*t92-9.073829600159646d 1731 ? -3*t113*t26*t50*t92-2.722148880047894d-2*t122*t26*t50+2.2 1732 @ 55165148260897d-1*t102*t116*t117)+5.848223622634643d-1*t4 1733 1 7*t48*(2.5058979122369923d-2*t19*t50*(-6.203504908994001d 1734 2 -1*t134*t20*t64*t9+1.2407009817988002d+0*t132*t133*t20*t9 1735 3 +4.135669939329334d-1*t20*t50*t56*t63*t64+2.7571132928862 1736 4 224d-1*t111*t20*t50)-9.690227711544375d-4*t54*t6*t61*t62* 1737 5 t8-5.011795824473985d-2*t50*t54*t57*t6*t8+2.2478670955426 1738 6 108d-3*t18*t20*t63*t69*t70+5.901575133296435d-4*t19*t52*t 1739 7 53*t70/t21**3-2.544083100456872d-4*t114*t52*t53*t62*t7-9. 1740 8 690227711544375d-4*t115*t61*t7-1.670598608157995d-2*t113* 1741 9 t50*t57*t7-5.011795824473985d-2*t112*t50*t7+2.24786709554 1742 : 26108d-3*t19*(5.250822119331622d-1*t20*t21*t52*t53*t63*t6 1743 ; 4-1.0d+0*t134*t20*t22*t64+1.7502740397772074d-1*t104*t20* 1744 < t21*t52+2.0d+0*t132*t133*t20*t22+1.3127055298329054d-1*t1 1745 = 08*t109*t20*t21+3.446391616107778d-2*t102*t20)*t69-4.3465 1746 > 070592240396d-2*t104*t52*t66*t68-3.2598802944180294d-2*t1 1747 ? 08*t109*t66*t68+3.4234103112606934d-2*t102*t68/t23**3-7.6 1748 @ 62163788798045d-1*t102/(t23**5*t67**2)+2.5058979122369923 1749 1 d-2*t18*t20*t50*t63*t65+8.352993040789976d-3*t113*t19*t50 1750 2 *t65+4.176057139642926d-2*t104*t52*t58*t60+3.132042854732 1751 3 1943d-2*t108*t109*t58*t60-3.289159980064472d-2*t102*t103* 1752 4 t60+1.2448480831567728d+0*t100*t101*t102)+1.1696447245269 1753 5 286d+0*t24*t47*t89**2/t46**3-1.1696447245269286d+0*t47*t7 1754 6 1*t72*t89+9.690227711544375d-4*t54*t6*t61*t62*t8+5.011795 1755 7 824473985d-2*t50*t54*t57*t6*t8-5.848223622634643d-1*t131* 1756 8 t24*t47*t72+2.544083100456872d-4*t114*t52*t53*t62*t7+9.69 1757 9 0227711544375d-4*t115*t61*t7+1.670598608157995d-2*t113*t5 1758 : 0*t57*t7+5.011795824473985d-2*t112*t50*t7-4.1760571396429 1759 ; 26d-2*t104*t52*t58*t60-3.1320428547321943d-2*t108*t109*t5 1760 < 8*t60+3.289159980064472d-2*t102*t103*t60-1.24484808315677 1761 = 28d+0*t100*t101*t102)*wght+Amat2(iq,D2_RB_RB) 1762 endif ! rhoa.gt.tol_rho.and.rhob.gt.tol_rho 1763 endif ! ipol.eq.1 1764 enddo ! iq 1765 end 1766C> 1767C> \brief Evaluate the nwxcm_c_vwn3 functional [1] 1768C> 1769C> \f{eqnarray*}{ 1770C> {\it t_1} &=& \rho_\beta+\rho_\alpha\\\\ 1771C> {\it t_2} &=& {\it t_1}^{0.3333333333333333}\\\\ 1772C> {\it t_3} &=& {{1}\over{\sqrt{{\it t_2}}}}\\\\ 1773C> {\it t_4} &=& 1.575246635799487\,{\it t_3}\\\\ 1774C> {\it t_5} &=& \arctan \left({{6.15199081975908}\over{{\it t_4} 1775C> +3.72744}}\right)\\\\ 1776C> {\it t_6} &=& 0.7876233178997433\,{\it t_3}\\\\ 1777C> {\it t_7} &=& {{1}\over{{\it t_2}}}\\\\ 1778C> {\it t_8} &=& 0.6203504908994001\,{\it t_7}\\\\ 1779C> {\it t_9} &=& {{1}\over{\left| 2.935818660072219\,{\it t_3}+{ 1780C> \it t_8}+12.9352\right| }}\\\\ 1781C> {\it t_{10}} &=& \log \left(1.0\,\left({\it t_6} 1782C> +0.10498\right)^2\,{\it t_9}\right)\\\\ 1783C> {\it t_{11}} &=& \left| {\it t_7}\right| \\\\ 1784C> {\it t_{12}} &=& \log \left(0.6203504908994001\,{\it t_{11}} 1785C> \,{\it t_9}\right)\\\\ 1786C> {\it t_{13}} &=& \rho_\alpha-\rho_\beta\\\\ 1787C> {\it t_{14}} &=& {{1}\over{{\it t_1}}}\\\\ 1788C> {\it t_{15}} &=& {{1}\over{\left| 5.560951426165705\,{\it t_3} 1789C> +{\it t_8}+18.0578\right| }}\\\\ 1790C> {\it t_{16}} &=& \arctan \left({{6.692072046645942}\over{{ 1791C> \it t_4}+1.06835}}\right)\\\\ 1792C> {\it t_{17}} &=& {{1}\over{\left| 0.8414573716781907\,{\it t_3} 1793C> +{\it t_8}+11.4813\right| }}\\\\ 1794C> {\it t_{18}} &=& \log \left(1.0\,\left({\it t_6} 1795C> +0.228344\right)^2\,{\it t_{17}}\right)\\\\ 1796C> {\it t_{19}} &=& \log \left(0.6203504908994001\,{\it t_{11}} 1797C> \,{\it t_{17}}\right)\\\\ 1798C> {\it t_{20}} &=& {{1}\over{\left| 10.29581201158544\,{\it t_3} 1799C> +{\it t_8}+42.7198\right| }}\\\\ 1800C> {\it t_{21}} &=& {{1}\over{\left| 15.84942278842832\,{\it t_3} 1801C> +{\it t_8}+101.578\right| }}\\\\ 1802C> {\it t_{22}} &=& 0.01554535\,\log \left(0.6203504908994001\,{ 1803C> \it t_{11}}\,{\it t_{21}}\right)+0.002667310007273315 1804C> \,\log \left(1.0\,\left({\it t_6}+0.743294\right)^2\,{ 1805C> \it t_{21}}\right)-0.0310907\,\log \left(0.6203504908994001 1806C> \,{\it t_{11}}\,{\it t_{20}}\right)-0.004431373767749538 1807C> \,\log \left(1.0\,\left({\it t_6}+0.409286\right)^2\,{ 1808C> \it t_{20}}\right)+0.6188180297906176\,\arctan 1809C> \left({{1.171685277708971}\over{{\it t_4}+20.1231}}\right) 1810C> -20.52197293770518\,\arctan \left({{0.0448998886415768} 1811C> \over{{\it t_4}+13.072}}\right)\\\\ 1812C> {\it t_{23}} &=& \rho_s^{0.3333333333333333}\\\\ 1813C> {\it t_{24}} &=& {{1}\over{\sqrt{{\it t_{23}}}}}\\\\ 1814C> {\it t_{25}} &=& {{1}\over{{\it t_{23}}}}\\\\ 1815C> {\it t_{26}} &=& 0.6203504908994001\,{\it t_{25}}\\\\ 1816C> {\it t_{27}} &=& {{1}\over{\left| {\it t_{26}} 1817C> +2.935818660072219\,{\it t_{24}}+12.9352\right| }}\\\\ 1818C> {\it t_{28}} &=& \left| {\it t_{25}}\right| \\\\ 1819C> {\it t_{29}} &=& \log \left(0.6203504908994001\,{\it t_{27}} 1820C> \,{\it t_{28}}\right)\\\\ 1821C> {\it t_{30}} &=& 0.7876233178997433\,{\it t_{24}}\\\\ 1822C> {\it t_{31}} &=& \log \left(1.0\,{\it t_{27}}\,\left({\it t_{30}} 1823C> +0.10498\right)^2\right)\\\\ 1824C> {\it t_{32}} &=& 1.575246635799487\,{\it t_{24}}\\\\ 1825C> {\it t_{33}} &=& \arctan \left({{6.15199081975908}\over{{ 1826C> \it t_{32}}+3.72744}}\right)\\\\ 1827C> {\it t_{34}} &=& {{1}\over{\left| {\it t_{26}} 1828C> +5.560951426165705\,{\it t_{24}}+18.0578\right| }}\\\\ 1829C> {\it t_{35}} &=& {{1}\over{\left| {\it t_{26}} 1830C> +0.8414573716781907\,{\it t_{24}}+11.4813\right| }}\\\\ 1831C> {\it t_{36}} &=& \log \left(0.6203504908994001\,{\it t_{35}} 1832C> \,{\it t_{28}}\right)\\\\ 1833C> {\it t_{37}} &=& \log \left(1.0\,{\it t_{35}}\,\left({\it t_{30}} 1834C> +0.228344\right)^2\right)\\\\ 1835C> {\it t_{38}} &=& \arctan \left({{6.692072046645942}\over{{ 1836C> \it t_{32}}+1.06835}}\right)\\\\ 1837C> {\it t_{39}} &=& {{1}\over{\left| {\it t_{26}} 1838C> +10.29581201158544\,{\it t_{24}}+42.7198\right| }}\\\\ 1839C> {\it t_{40}} &=& {{1}\over{\left| {\it t_{26}} 1840C> +15.84942278842832\,{\it t_{24}}+101.578\right| }}\\\\ 1841C> {\it t_{41}} &=& 0.6188180297906176\,\arctan 1842C> \left({{1.171685277708971}\over{{\it t_{32}}+20.1231}}\right) 1843C> -20.52197293770518\,\arctan \left({{0.0448998886415768} 1844C> \over{{\it t_{32}}+13.072}}\right)+0.002667310007273315 1845C> \,\log \left(1.0\,{\it t_{40}}\,\left({\it t_{30}} 1846C> +0.743294\right)^2\right)-0.004431373767749538\,\log \left(1.0 1847C> \,{\it t_{39}}\,\left({\it t_{30}}+0.409286\right)^2\right) 1848C> +0.01554535\,\log \left(0.6203504908994001\,{\it t_{40}}\,{ 1849C> \it t_{28}}\right)-0.0310907\,\log \left(0.6203504908994001 1850C> \,{\it t_{39}}\,{\it t_{28}}\right)\\\\ 1851C> f &=& 1.0\,{\it t_1}\,\left({{1.125\,\left(\left({\it t_{13}} 1852C> \,{\it t_{14}}+1.0\right)^{{{4}\over{3}}}+\left(1.0-{ 1853C> \it t_{13}}\,{\it t_{14}}\right)^{{{4}\over{3}}}-2.0\right) 1854C> \,\left(0.01554535\,\log \left(0.6203504908994001\,{ 1855C> \it t_{11}}\,{\it t_{15}}\right)+0.002247867095542611 1856C> \,\log \left(1.0\,\left({\it t_6}+0.325\right)^2\,{ 1857C> \it t_{15}}\right)-0.0310907\,{\it t_{12}} 1858C> -9.690227711544375 \times 10^{-4}\,{\it t_{10}} 1859C> +0.05249139316978092\,\arctan \left({{4.730926909560114} 1860C> \over{{\it t_4}+7.06042}}\right)-0.03878329487811301\,{ 1861C> \it t_5}\right)\,\left({{{\it t_{13}}^4\, 1862C> \left(1.709920934161365\,{\it t_{22}}+0.01688686394038963\,{ 1863C> \it t_{19}}+3.649033517917767 \times 10^{-4}\,{\it t_{18}} 1864C> +0.005458482358638966\,{\it t_{16}}\right)}\over{{\it t_1}^4}} 1865C> -0.01688686394038963\,{\it t_{19}}-3.649033517917767 \times 10^{ 1866C> -4}\,{\it t_{18}}-0.005458482358638966\,{ 1867C> \it t_{16}}\right)}\over{{\it t_{22}}}}+0.0310907\,{\it t_{12}} 1868C> +9.690227711544375 \times 10^{-4}\,{\it t_{10}} 1869C> +0.03878329487811301\,{\it t_5}\right)\\\\ 1870C> g &=& 0\\\\ 1871C> G &=& 1.0\,\left({{0.5848223622634643\, 1872C> \left(0.05249139316978092\,\arctan 1873C> \left({{4.730926909560114}\over{{\it t_{32}}+7.06042}}\right) 1874C> -0.03878329487811301\,{\it t_{33}}+0.002247867095542611 1875C> \,\log \left(1.0\,{\it t_{34}}\,\left({\it t_{30}} 1876C> +0.325\right)^2\right)-9.690227711544375 \times 10^{-4}\,{ 1877C> \it t_{31}}+0.01554535\,\log \left(0.6203504908994001\,{ 1878C> \it t_{34}}\,{\it t_{28}}\right)-0.0310907\,{ 1879C> \it t_{29}}\right)\,\left(1.0\,\left(1.709920934161365\,{ 1880C> \it t_{41}}+0.005458482358638966\,{\it t_{38}} 1881C> +3.649033517917767 \times 10^{-4}\,{\it t_{37}} 1882C> +0.01688686394038963\,{\it t_{36}}\right)-0.005458482358638966 1883C> \,{\it t_{38}}-3.649033517917767 \times 10^{-4}\,{\it t_{37}} 1884C> -0.01688686394038963\,{\it t_{36}}\right)}\over{{\it t_{41}}}} 1885C> +0.03878329487811301\,{\it t_{33}}+9.690227711544375 \times 10^{ 1886C> -4}\,{\it t_{31}}+0.0310907\,{\it t_{29}}\right)\,\rho_s\\\\ 1887C> \f} 1888C> 1889C> Code generated with Maxima 5.34.0 [2] 1890C> driven by autoxc [3]. 1891C> 1892C> ### References ### 1893C> 1894C> [1] SH Vosko, L Wilk, M Nusair, Can.J.Phys. 58, 1200 (1980) , DOI: 1895C> <a href="https://doi.org/10.1139/p80-159 "> 1896C> 10.1139/p80-159 </a> 1897C> 1898C> [2] Maxima, a computer algebra system, 1899C> <a href="http://maxima.sourceforge.net/"> 1900C> http://maxima.sourceforge.net/</a> 1901C> 1902C> [3] autoxc, revision 27097 2015-05-08 1903C> 1904 subroutine nwxcm_c_vwn3_d3(param,tol_rho,ipol,nq,wght, 1905 +rho,fnc,Amat,Amat2,Amat3) 1906c $Id: $ 1907#ifdef NWXC_QUAD_PREC 1908 implicit real(kind=selected_real_kind(30))(a-h,o-z),integer(i-n) 1909 integer, parameter :: rk=selected_real_kind(30) 1910#else 1911 implicit real(kind=selected_real_kind(15))(a-h,o-z),integer(i-n) 1912 integer, parameter :: rk=selected_real_kind(15) 1913#endif 1914#include "nwxc_param.fh" 1915 double precision param(*) !< [Input] Parameters of functional 1916 double precision tol_rho !< [Input] The lower limit on the density 1917 integer ipol !< [Input] The number of spin channels 1918 integer nq !< [Input] The number of points 1919 double precision wght !< [Input] The weight of the functional 1920 double precision rho(nq,*) !< [Input] The density 1921 double precision fnc(nq) !< [Output] The value of the functional 1922c 1923c Sampling Matrices for the XC Kernel 1924c 1925 double precision Amat(nq,*) !< [Output] The derivative wrt rho 1926c 1927c Sampling Matrices for the XC Kernel 1928c 1929 double precision Amat2(nq,*) !< [Output] The 2nd derivative wrt rho 1930c 1931c Sampling Matrices for the XC Kernel 1932c 1933 double precision Amat3(nq,*) !< [Output] The 3rd derivative wrt rho 1934c 1935 integer iq 1936 double precision tmp 1937 double precision rhoa,rhob 1938 double precision gammaaa,gammaab,gammabb 1939 double precision taua,taub 1940 double precision nwxcm_heaviside 1941 external nwxcm_heaviside 1942CDIR$ NOVECTOR 1943 do iq = 1, nq 1944 if (ipol.eq.1) then 1945 rhoa = 0.5d0*rho(iq,R_T) 1946 if (rhoa.gt.tol_rho) then 1947 t1 = rhoa**3.333333333333333d-1 1948 t2 = t1**5.0d-1 1949 t3 = 1/t2 1950 t4 = 1/t1 1951 t5 = 4.9237251092134837d-1*t4 1952 t6 = 1/abs(t5+2.615517080950829d+0*t3+1.29352d+1) 1953 t7 = abs(t4) 1954 t8 = t5+2.615517080950828d+0*t3+1.29352d+1 1955 t9 = abs(t8) 1956 t10 = 1/t9 1957 t11 = log(4.9237251092134837d-1*t10*t7) 1958 t12 = 7.016926042943222d-1*t3 1959 t13 = t12+1.0498d-1 1960 t14 = t13**2 1961 t15 = log(1.0d+0*t10*t14) 1962 t16 = 1.4033852085886445d+0*t3 1963 t17 = t16+3.72744d+0 1964 t18 = atan(6.15199081975908d+0/t17) 1965 t19 = 1/t7 1966 t20 = -8.206208515355806d-2/rhoa**1.3333333333333333d+0 1967 t21 = 1/t2**3 1968 t22 = 1/rhoa**6.666666666666667d-1 1969 t23 = t20-2.1795975674590234d-1*t21*t22 1970 t24 = 1/t8 1971 t25 = 1/rhoa**1.6666666666666666d+0 1972 t26 = -4.9237251092134837d-1*t10*t23*t24*t7-8.20620851535580 1973 1 6d-2*t10*t19*t25 1974 t27 = 1/t17**2 1975 t28 = 3.784699104639999d+1*t27+1 1976 t29 = 1/t28 1977 t30 = 1/t14 1978 t31 = -1.0d+0*t10*t14*t23*t24-1.1694876738238703d-1*t10*t13* 1979 1 t21*t22 1980 t32 = 9.690227711544375d-4*t30*t31*t9+6.314467057030004d-2*t 1981 1 19*t26*t9+2.790332964441521d-2*t21*t22*t27*t29 1982 t33 = 2.0d+0*t32*wght 1983 t34 = 1/t28**2 1984 t35 = 1/t17**5 1985 t36 = 1/rhoa**2.3333333333333334d+0 1986 t37 = -2.470091445929572d-1*t34*t35*t36 1987 t38 = 1/t17**3 1988 t39 = 6.526520015557556d-3*t29*t36*t38 1989 t40 = t5+7.496532937978391d-1*t3+1.14813d+1 1990 t41 = abs(t40) 1991 t42 = 1/t41 1992 t43 = t12+2.28344d-1 1993 t44 = t43**2 1994 t45 = t16+1.0683499999999999d+0 1995 t46 = -1.688686394038963d-2*log(4.9237251092134837d-1*t42*t7 1996 1 )-5.458482358638966d-3*atan(6.692072046645942d+0/t45)-3.6 1997 2 490335179177674d-4*log(1.0d+0*t42*t44) 1998 t47 = t5+4.9542444972117183d+0*t3+1.8057800000000002d+1 1999 t48 = abs(t47) 2000 t49 = 1/t48 2001 t50 = t12+3.25d-1 2002 t51 = t50**2 2003 t52 = t16+7.06042d+0 2004 t53 = 1.554535d-2*log(4.9237251092134837d-1*t49*t7)+5.249139 2005 1 316978092d-2*atan(4.7309269095601136d+0/t52)+2.2478670955 2006 2 426108d-3*log(1.0d+0*t49*t51)-3.8783294878113006d-2*t18-9 2007 3 .690227711544375d-4*t15-3.10907d-2*t11 2008 t54 = t5+9.17252572333538d+0*t3+4.2719799999999997d+1 2009 t55 = abs(t54) 2010 t56 = 1/t55 2011 t57 = t5+1.4120230445475074d+1*t3+1.01578d+2 2012 t58 = abs(t57) 2013 t59 = 1/t58 2014 t60 = t12+4.09286d-1 2015 t61 = t60**2 2016 t62 = t12+7.43294d-1 2017 t63 = t62**2 2018 t64 = t16+1.3072d+1 2019 t65 = t16+2.0123100000000002d+1 2020 t66 = 1.554535d-2*log(4.9237251092134837d-1*t59*t7)-3.10907d 2021 1 -2*log(4.9237251092134837d-1*t56*t7)+6.188180297906176d-1 2022 2 *atan(1.171685277708971d+0/t65)-2.052197293770518d+1*atan 2023 3 (4.4899888641576796d-2/t64)+2.667310007273315d-3*log(1.0d 2024 4 +0*t59*t63)-4.431373767749538d-3*log(1.0d+0*t56*t61) 2025 t67 = 1/t66 2026 t68 = 1/rhoa**2 2027 t69 = 1/rhoa**1.6666666666666669d+0 2028 t70 = -9.301109881471736d-3*t21*t27*t29*t69 2029 t71 = t23**2 2030 t72 = 1/t8**2 2031 t73 = 1/t2**5 2032 t74 = 1/rhoa**1.3333333333333336d+0 2033 t75 = 5.448993918647558d-2*t73*t74+7.265325224863413d-2*t21* 2034 1 t69+5.470805676903872d-2/rhoa**2.333333333333333d+0 2035 t76 = 1/rhoa**2.6666666666666666d+0 2036 t77 = 5.470805676903869d-2*t10*t19*t76-4.9237251092134837d-1 2037 1 *t10*t24*t7*t75+9.847450218426967d-1*t10*t7*t71*t72+1.641 2038 2 2417030711612d-1*t10*t19*t23*t24*t25 2039 t78 = 6.314467057030004d-2*t19*t77*t9 2040 t79 = -6.975832411103801d-3*t27*t29*t73*t74 2041 t80 = 1/rhoa**9.999999999999999d-1 2042 t81 = 1.0524111761716676d-2*t19*t26*t80*t9 2043 t82 = 1/t13**3 2044 t83 = 1.1332601865197636d-4*t21*t22*t31*t82*t9 2045 t84 = -1.0d+0*t10*t14*t24*t75+2.923719184559675d-2*t10*t13*t 2046 1 73*t74+2.0d+0*t10*t14*t71*t72+3.898292246079568d-2*t10*t1 2047 2 3*t21*t69+6.838507096129838d-3*t10*t36+2.3389753476477407 2048 3 d-1*t10*t13*t21*t22*t23*t24 2049 t85 = 9.690227711544375d-4*t30*t84*t9 2050 t86 = 6.314467057030004d-2*t10*t19*t23*t26*t8 2051 t87 = 9.690227711544375d-4*t10*t23*t30*t31*t8 2052 t88 = t87+t86+t85+t83+t81+t79+t78+t70+2.5000000000000006d-1* 2053 1 t46*t53*t67*t68+t39+t37 2054 t89 = t87+t86+t85+t83+t81+t79+t78+t70-2.5000000000000006d-1* 2055 1 t46*t53*t67*t68+t39+t37 2056 t90 = 1/rhoa**3.3333333333333337d+0 2057 t91 = 4.3226600303767515d-1*t34*t35*t90 2058 t92 = -1.1421410027225727d-2*t29*t38*t90 2059 t93 = 1/rhoa**3 2060 t94 = 1/rhoa**3.0d+0 2061 t95 = 4.3732069462725337d+0*t21*t94/(t17**8*t28**3) 2062 t96 = -2.022119049462691d-1*t21*t34*t94/t17**6 2063 t97 = 2.289805413347801d-3*t21*t29*t94/t17**4 2064 t98 = 1/rhoa**2.666666666666667d+0 2065 t99 = 7.750924901226445d-3*t21*t27*t29*t98 2066 t100 = 6.975832411103802d-3*t27*t29*t36*t73 2067 t101 = 1.988000729055306d-5*t31*t36*t9/t13**4 2068 t102 = t20-6.247110781648659d-2*t21*t22 2069 t103 = 1/t40 2070 t104 = 1/t45**2 2071 t105 = -3.429692674920095d-2*t19*t41*(-4.9237251092134837d-1 2072 1 *t102*t103*t42*t7-8.206208515355806d-2*t19*t25*t42)-3.649 2073 2 0335179177674d-4*t41*(-1.0d+0*t102*t103*t42*t44-1.1694876 2074 3 738238703d-1*t21*t22*t42*t43)/t44-4.2719697398914064d-3*t 2075 4 104*t21*t22/(4.4783828277500004d+1*t104+1) 2076 t106 = t20-4.128537081009765d-1*t21*t22 2077 t107 = 1/t47 2078 t108 = 1/t52**2 2079 t109 = -9.690227711544375d-4*t30*t31*t9-6.314467057030004d-2 2080 1 *t19*t26*t9+3.157233528515002d-2*t19*t48*(-4.923725109213 2081 2 4837d-1*t106*t107*t49*t7-8.206208515355806d-2*t19*t25*t49 2082 3 )+2.2478670955426108d-3*t48*(-1.0d+0*t106*t107*t49*t51-1. 2083 4 1694876738238703d-1*t21*t22*t49*t50)/t51-2.79033296444152 2084 5 1d-2*t21*t22*t27*t29+2.904223175587974d-2*t108*t21*t22/(2 2085 6 .238166942360001d+1*t108+1) 2086 t110 = 1/t66**2 2087 t111 = t20-7.643771436112816d-1*t21*t22 2088 t112 = 1/t54 2089 t113 = t20-1.1766858704562562d+0*t21*t22 2090 t114 = 1/t57 2091 t115 = 1/t64**2 2092 t116 = 1/t65**2 2093 t117 = 3.157233528515002d-2*t19*t58*(-4.9237251092134837d-1* 2094 1 t113*t114*t59*t7-8.206208515355806d-2*t19*t25*t59)-6.3144 2095 2 67057030004d-2*t19*t55*(-4.9237251092134837d-1*t111*t112* 2096 3 t56*t7-8.206208515355806d-2*t19*t25*t56)+2.66731000727331 2097 4 5d-3*t58*(-1.0d+0*t113*t114*t59*t63-1.1694876738238703d-1 2098 5 *t21*t22*t59*t62)/t63-4.431373767749538d-3*t55*(-1.0d+0*t 2099 6 111*t112*t56*t61-1.1694876738238703d-1*t21*t22*t56*t60)/t 2100 7 61+8.479487036467487d-2*t116*t21*t22/(1.3728463899999485d 2101 8 +0*t116+1)-1.0776060556305726d-1*t115*t21*t22/(2.01600000 2102 9 0025997d-3*t115+1) 2103 t118 = 1/t2**7 2104 t119 = 1/rhoa**2.0d+0 2105 t120 = 2.906596837959916d-3*t118*t119*t27*t29 2106 t121 = -5.262055880858336d-3*t119*t19*t26*t9 2107 t122 = 1.7540186269527788d-3*t19*t26*t9/rhoa**1.999999999999 2108 1 9998d+0 2109 t123 = -3.7775339550658793d-5*t21*t31*t69*t82*t9 2110 t124 = t23**3 2111 t125 = 1/t8**3 2112 t126 = -6.054437687386176d-2*t21*t98-5.448993918647558d-2*t3 2113 1 6*t73-2.2704141327698155d-2*t118*t119-6.382606623054516d- 2114 2 2/rhoa**3.333333333333333d+0 2115 t127 = 6.314467057030004d-2*t19*(-1.6412417030711612d-1*t10* 2116 1 t19*t23*t24*t76+2.95423506552809d+0*t10*t23*t7*t72*t75+2. 2117 2 4618625546067416d-1*t10*t19*t24*t25*t75-4.923725109213483 2118 3 d-1*t10*t19*t25*t71*t72-4.9237251092134837d-1*t10*t126*t2 2119 4 4*t7-2.95423506552809d+0*t10*t124*t125*t7-6.3826066230545 2120 5 15d-2*t10*t19/rhoa**3.6666666666666664d+0)*t9 2121 t128 = -2.833150466299409d-5*t31*t73*t74*t82*t9 2122 t129 = 2.1048223523433351d-2*t19*t77*t80*t9 2123 t130 = 2.1048223523433351d-2*t10*t19*t23*t26*t8*t80 2124 t131 = 2.2665203730395272d-4*t21*t22*t82*t84*t9 2125 t132 = 2.2665203730395272d-4*t10*t21*t22*t23*t31*t8*t82 2126 t133 = 9.690227711544375d-4*t30*t9*(-3.2485768717329727d-2*t 2127 1 10*t13*t21*t98-1.1967387418227218d-2*t10*t90+6.0d+0*t10*t 2128 2 14*t23*t72*t75+3.508463021471611d-1*t10*t13*t21*t22*t24*t 2129 3 75-8.771157553679026d-2*t10*t13*t23*t24*t73*t74-2.9237191 2130 4 84559675d-2*t10*t13*t36*t73-7.016926042943222d-1*t10*t13* 2131 5 t21*t22*t71*t72-1.1694876738238703d-1*t10*t13*t21*t23*t24 2132 6 *t69-2.0515521288389513d-2*t10*t23*t24*t36-1.0d+0*t10*t12 2133 7 6*t14*t24-6.0d+0*t10*t124*t125*t14-1.2182163268998646d-2* 2134 8 t10*t118*t119*t13) 2135 t134 = 6.314467057030004d-2*t10*t19*t26*t75*t8 2136 t135 = 1.262893411406001d-1*t10*t19*t23*t77*t8 2137 t136 = 1.938045542308875d-3*t10*t23*t30*t8*t84 2138 t137 = 9.690227711544375d-4*t10*t30*t31*t75*t8 2139 fnc(iq) = 2.0d+0*rhoa*(3.10907d-2*log(4.9237251092134837d-1* 2140 1 t6*t7)+9.690227711544375d-4*log(1.0d+0*(7.016926042943223 2141 2 d-1*t3+1.0498d-1)**2*t6)+3.8783294878113006d-2*atan(6.151 2142 3 99081975908d+0/(1.4033852085886447d+0*t3+3.72744d+0)))*wg 2143 4 ht+fnc(iq) 2144 Amat(iq,D1_RA) = 2.0d+0*rhoa*t32*wght+1.0d+0*(3.878329487811 2145 1 3006d-2*t18+9.690227711544375d-4*t15+3.10907d-2*t11)*wght 2146 2 +Amat(iq,D1_RA) 2147 Amat2(iq,D2_RA_RA) = 2.0d+0*rhoa*t88*wght+t33+Amat2(iq,D2_RA 2148 1 _RA) 2149 Amat2(iq,D2_RA_RB) = 2.0d+0*rhoa*t89*wght+t33+Amat2(iq,D2_RA 2150 1 _RB) 2151 Amat3(iq,D3_RA_RA_RA) = 2.0d+0*rhoa*(t99+t97+t96+t95-7.5d-1* 2152 1 t46*t53*t67*t93+t92+t91+7.500000000000001d-1*t105*t53*t67 2153 2 *t68+7.500000000000001d-1*t109*t46*t67*t68-7.500000000000 2154 3 001d-1*t110*t117*t46*t53*t68+t137+t136+t135+t134+t133+t13 2155 4 2+t131+t130+t129+t128+t127+t123+t122+t121+t120+t101+t100) 2156 5 *wght+3.0d+0*t88*wght+Amat3(iq,D3_RA_RA_RA) 2157 Amat3(iq,D3_RA_RA_RB) = 2.0d+0*rhoa*(t99+t97+t96+t95+2.50000 2158 1 00000000006d-1*t46*t53*t67*t93+t92+t91-2.5000000000000006 2159 2 d-1*t105*t53*t67*t68-2.5000000000000006d-1*t109*t46*t67*t 2160 3 68+2.5000000000000006d-1*t110*t117*t46*t53*t68+t137+t136+ 2161 4 t135+t134+t133+t132+t131+t130+t129+t128+t127+t123+t122+t1 2162 5 21+t120+t101+t100)*wght+2.0d+0*t89*wght+1.0d+0*t88*wght+A 2163 6 mat3(iq,D3_RA_RA_RB) 2164 endif ! rhoa.gt.tol_rho 2165 else ! ipol.eq.1 2166 rhoa = rho(iq,R_A) 2167 rhob = rho(iq,R_B) 2168 if (rhoa.gt.tol_rho.and.rhob.gt.tol_rho) then 2169 t1 = rhob+rhoa 2170 t2 = t1**3.333333333333333d-1 2171 t3 = t2**5.0d-1 2172 t4 = 1/t3 2173 t5 = 1.5752466357994865d+0*t4 2174 t6 = t5+3.72744d+0 2175 t7 = atan(6.15199081975908d+0/t6) 2176 t8 = 7.876233178997433d-1*t4 2177 t9 = t8+1.0498d-1 2178 t10 = t9**2 2179 t11 = 1/t2 2180 t12 = 6.203504908994001d-1*t11 2181 t13 = 2.935818660072219d+0*t4+t12+1.29352d+1 2182 t14 = abs(t13) 2183 t15 = 1/t14 2184 t16 = log(1.0d+0*t10*t15) 2185 t17 = abs(t11) 2186 t18 = log(6.203504908994001d-1*t15*t17) 2187 t19 = rhoa-rhob 2188 t20 = 1/t1 2189 t21 = 1.0d+0-t19*t20 2190 t22 = t19*t20+1.0d+0 2191 t23 = t22**1.3333333333333333d+0+t21**1.3333333333333333d+0- 2192 1 2.0d+0 2193 t24 = t5+7.06042d+0 2194 t25 = t8+3.25d-1 2195 t26 = t25**2 2196 t27 = 5.560951426165704d+0*t4+t12+1.8057800000000002d+1 2197 t28 = abs(t27) 2198 t29 = 1/t28 2199 t30 = -3.8783294878113006d-2*t7+2.2478670955426108d-3*log(1. 2200 1 0d+0*t26*t29)+1.554535d-2*log(6.203504908994001d-1*t17*t2 2201 2 9)+5.249139316978092d-2*atan(4.7309269095601136d+0/t24)-3 2202 3 .10907d-2*t18-9.690227711544375d-4*t16 2203 t31 = t5+1.0683499999999999d+0 2204 t32 = atan(6.692072046645942d+0/t31) 2205 t33 = t8+2.28344d-1 2206 t34 = t33**2 2207 t35 = 8.414573716781907d-1*t4+t12+1.14813d+1 2208 t36 = abs(t35) 2209 t37 = 1/t36 2210 t38 = log(1.0d+0*t34*t37) 2211 t39 = log(6.203504908994001d-1*t17*t37) 2212 t40 = t19**4 2213 t41 = 1/t1**4 2214 t42 = t5+1.3072d+1 2215 t43 = t5+2.0123100000000002d+1 2216 t44 = t8+4.09286d-1 2217 t45 = t44**2 2218 t46 = 1.0295812011585444d+1*t4+t12+4.2719799999999997d+1 2219 t47 = abs(t46) 2220 t48 = 1/t47 2221 t49 = t8+7.43294d-1 2222 t50 = t49**2 2223 t51 = 1.5849422788428325d+1*t4+t12+1.01578d+2 2224 t52 = abs(t51) 2225 t53 = 1/t52 2226 t54 = 2.667310007273315d-3*log(1.0d+0*t50*t53)+1.554535d-2*l 2227 1 og(6.203504908994001d-1*t17*t53)-4.431373767749538d-3*log 2228 2 (1.0d+0*t45*t48)-3.10907d-2*log(6.203504908994001d-1*t17* 2229 3 t48)+6.188180297906176d-1*atan(1.171685277708971d+0/t43)- 2230 4 2.052197293770518d+1*atan(4.4899888641576796d-2/t42) 2231 t55 = 1.709920934161365d+0*t54+1.688686394038963d-2*t39+3.64 2232 1 90335179177674d-4*t38+5.458482358638966d-3*t32 2233 t56 = t40*t41*t55-1.688686394038963d-2*t39-3.649033517917767 2234 1 4d-4*t38-5.458482358638966d-3*t32 2235 t57 = 1/t54 2236 t58 = 3.8783294878113006d-2*t7+1.1250000000000002d+0*t23*t30 2237 1 *t56*t57+3.10907d-2*t18+9.690227711544375d-4*t16 2238 t59 = 1/t1**6.666666666666667d-1 2239 t60 = 1/t3**3 2240 t61 = 1/t6**2 2241 t62 = 3.784699104639999d+1*t61+1 2242 t63 = 1/t62 2243 t64 = 6.264085709464389d-2*t59*t60*t61*t63 2244 t65 = 1/t10 2245 t66 = -2.067834969664667d-1/t1**1.3333333333333333d+0 2246 t67 = t66-4.8930311001203647d-1*t59*t60 2247 t68 = 1/t13 2248 t69 = -2.625411059665811d-1*t15*t59*t60*t9-1.0d+0*t10*t15*t6 2249 1 7*t68 2250 t70 = 9.690227711544375d-4*t14*t65*t69 2251 t71 = 1/t17 2252 t72 = 1/t1**1.6666666666666666d+0 2253 t73 = -2.067834969664667d-1*t15*t71*t72-6.203504908994001d-1 2254 1 *t15*t17*t67*t68 2255 t74 = 5.011795824473985d-2*t14*t71*t73 2256 t75 = 1/t42**2 2257 t76 = 2.016000000025997d-3*t75+1 2258 t77 = 1/t76 2259 t78 = 1/t43**2 2260 t79 = 1.3728463899999485d+0*t78+1 2261 t80 = 1/t79 2262 t81 = 1/t45 2263 t82 = t66-1.715968668597574d+0*t59*t60 2264 t83 = 1/t46 2265 t84 = -1.0d+0*t45*t48*t82*t83-2.625411059665811d-1*t44*t48*t 2266 1 59*t60 2267 t85 = -6.203504908994001d-1*t17*t48*t82*t83-2.06783496966466 2268 1 7d-1*t48*t71*t72 2269 t86 = 1/t50 2270 t87 = t66-2.641570464738054d+0*t59*t60 2271 t88 = 1/t51 2272 t89 = -1.0d+0*t50*t53*t87*t88-2.625411059665811d-1*t49*t53*t 2273 1 59*t60 2274 t90 = -6.203504908994001d-1*t17*t53*t87*t88-2.06783496966466 2275 1 7d-1*t53*t71*t72 2276 t91 = 2.5058979122369923d-2*t52*t71*t90+2.667310007273315d-3 2277 1 *t52*t86*t89-5.011795824473985d-2*t47*t71*t85-4.431373767 2278 2 749538d-3*t47*t81*t84+1.9035804775132142d-1*t59*t60*t78*t 2279 3 80-2.4191438009473537d-1*t59*t60*t75*t77 2280 t92 = 1/t54**2 2281 t93 = -1.1250000000000002d+0*t23*t30*t56*t91*t92 2282 t94 = 1/t31**2 2283 t95 = 4.4783828277500004d+1*t94+1 2284 t96 = 1/t95 2285 t97 = -9.590247809108334d-3*t59*t60*t94*t96 2286 t98 = 1/t34 2287 t99 = t66-1.4024289527969844d-1*t59*t60 2288 t100 = 1/t35 2289 t101 = -1.0d+0*t100*t34*t37*t99-2.625411059665811d-1*t33*t37 2290 1 *t59*t60 2291 t102 = -3.6490335179177674d-4*t101*t36*t98 2292 t103 = -6.203504908994001d-1*t100*t17*t37*t99-2.067834969664 2293 1 667d-1*t37*t71*t72 2294 t104 = -2.722148880047894d-2*t103*t36*t71 2295 t105 = 3.6490335179177674d-4*t101*t36*t98+9.590247809108334d 2296 1 -3*t59*t60*t94*t96+1.709920934161365d+0*t91+2.72214888004 2297 2 7894d-2*t103*t36*t71 2298 t106 = t105*t40*t41 2299 t107 = 1/t1**5 2300 t108 = -4*t107*t40*t55 2301 t109 = t19**3 2302 t110 = t97+4*t109*t41*t55+t108+t106+t104+t102 2303 t111 = 1/t24**2 2304 t112 = 2.238166942360001d+1*t111+1 2305 t113 = 1/t112 2306 t114 = 1/t26 2307 t115 = t66-9.26825237694284d-1*t59*t60 2308 t116 = 1/t27 2309 t117 = -2.625411059665811d-1*t25*t29*t59*t60-1.0d+0*t115*t11 2310 1 6*t26*t29 2311 t118 = -2.067834969664667d-1*t29*t71*t72-6.203504908994001d- 2312 1 1*t115*t116*t17*t29 2313 t119 = -5.011795824473985d-2*t14*t71*t73+2.5058979122369923d 2314 1 -2*t118*t28*t71-9.690227711544375d-4*t14*t65*t69-6.264085 2315 2 709464389d-2*t59*t60*t61*t63+6.519760588836059d-2*t111*t1 2316 3 13*t59*t60+2.2478670955426108d-3*t114*t117*t28 2317 t120 = 1.1250000000000002d+0*t119*t23*t56*t57 2318 t121 = 1/t1**2 2319 t122 = t121*t19 2320 t123 = -t20 2321 t124 = t123+t122 2322 t125 = t21**3.333333333333333d-1 2323 t126 = -t121*t19 2324 t127 = t20+t126 2325 t128 = t22**3.333333333333333d-1 2326 t129 = 1.3333333333333333d+0*t127*t128+1.3333333333333333d+0 2327 1 *t124*t125 2328 t130 = t93+t74+t70+t64+1.1250000000000002d+0*t129*t30*t56*t5 2329 1 7+1.1250000000000002d+0*t110*t23*t30*t57+t120 2330 t131 = 1.0d+0*t58*wght 2331 t132 = t97-4*t109*t41*t55+t108+t106+t104+t102 2332 t133 = t20+t122 2333 t134 = t126+t123 2334 t135 = 1.3333333333333333d+0*t128*t134+1.3333333333333333d+0 2335 1 *t125*t133 2336 t136 = t93+t74+t70+t64+1.1250000000000002d+0*t135*t30*t56*t5 2337 1 7+1.1250000000000002d+0*t132*t23*t30*t57+t120 2338 t137 = 1/t1**2.3333333333333334d+0 2339 t138 = 1/t6**5 2340 t139 = 1/t62**2 2341 t140 = -1.2448480831567728d+0*t137*t138*t139 2342 t141 = 1/t6**3 2343 t142 = 3.289159980064472d-2*t137*t141*t63 2344 t143 = 1/t1**1.3333333333333336d+0 2345 t144 = 1/t3**5 2346 t145 = -3.1320428547321943d-2*t143*t144*t61*t63 2347 t146 = 1/t1**1.6666666666666669d+0 2348 t147 = -4.176057139642926d-2*t146*t60*t61*t63 2349 t148 = 9.690227711544375d-4*t13*t15*t65*t67*t69 2350 t149 = 5.011795824473985d-2*t13*t15*t67*t71*t73 2351 t150 = t67**2 2352 t151 = 1/t13**2 2353 t152 = 2.7571132928862224d-1/t1**2.333333333333333d+0 2354 t153 = 3.262020733413577d-1*t146*t60+t152+2.4465155500601823 2355 1 d-1*t143*t144 2356 t154 = 5.250822119331622d-1*t15*t59*t60*t67*t68*t9+1.7502740 2357 1 397772074d-1*t146*t15*t60*t9+1.3127055298329054d-1*t143*t 2358 2 144*t15*t9-1.0d+0*t10*t15*t153*t68+2.0d+0*t10*t15*t150*t1 2359 3 51+3.446391616107778d-2*t137*t15 2360 t155 = 9.690227711544375d-4*t14*t154*t65 2361 t156 = 1/t9**3 2362 t157 = 2.544083100456872d-4*t14*t156*t59*t60*t69 2363 t158 = 1/t1**2.6666666666666666d+0 2364 t159 = 4.135669939329334d-1*t15*t67*t68*t71*t72+2.7571132928 2365 1 862224d-1*t15*t158*t71-6.203504908994001d-1*t15*t153*t17* 2366 2 t68+1.2407009817988002d+0*t15*t150*t151*t17 2367 t160 = 5.011795824473985d-2*t14*t159*t71 2368 t161 = 1/t1**9.999999999999999d-1 2369 t162 = 1.670598608157995d-2*t14*t161*t71*t73 2370 t163 = t91**2 2371 t164 = 1/t54**3 2372 t165 = 2.2500000000000003d+0*t163*t164*t23*t30*t56 2373 t166 = -2.2500000000000003d+0*t119*t23*t56*t91*t92 2374 t167 = 1/t42**5 2375 t168 = 1/t76**2 2376 t169 = 1/t42**3 2377 t170 = 1/t43**5 2378 t171 = 1/t79**2 2379 t172 = 1/t43**3 2380 t173 = t82**2 2381 t174 = 1/t46**2 2382 t175 = 1.1439791123983827d+0*t146*t60+t152+8.57984334298787d 2383 1 -1*t143*t144 2384 t176 = 5.250822119331622d-1*t44*t48*t59*t60*t82*t83-1.0d+0*t 2385 1 175*t45*t48*t83+1.7502740397772074d-1*t146*t44*t48*t60+2. 2386 2 0d+0*t173*t174*t45*t48+1.3127055298329054d-1*t143*t144*t4 2387 3 4*t48+3.446391616107778d-2*t137*t48 2388 t177 = 1/t44**3 2389 t178 = 4.135669939329334d-1*t48*t71*t72*t82*t83-6.2035049089 2390 1 94001d-1*t17*t175*t48*t83+2.7571132928862224d-1*t158*t48* 2391 2 t71+1.2407009817988002d+0*t17*t173*t174*t48 2392 t179 = t87**2 2393 t180 = 1/t51**2 2394 t181 = 1.761046976492036d+0*t146*t60+t152+1.320785232369027d 2395 1 +0*t143*t144 2396 t182 = 5.250822119331622d-1*t49*t53*t59*t60*t87*t88-1.0d+0*t 2397 1 181*t50*t53*t88+1.7502740397772074d-1*t146*t49*t53*t60+2. 2398 2 0d+0*t179*t180*t50*t53+1.3127055298329054d-1*t143*t144*t4 2399 3 9*t53+3.446391616107778d-2*t137*t53 2400 t183 = 1/t49**3 2401 t184 = 4.135669939329334d-1*t53*t71*t72*t87*t88-6.2035049089 2402 1 94001d-1*t17*t181*t53*t88+2.7571132928862224d-1*t158*t53* 2403 2 t71+1.2407009817988002d+0*t17*t179*t180*t53 2404 t185 = 2.5058979122369923d-2*t51*t53*t71*t87*t90+8.352993040 2405 1 789976d-3*t161*t52*t71*t90+2.667310007273315d-3*t51*t53*t 2406 2 86*t87*t89+7.002785192652656d-4*t183*t52*t59*t60*t89+2.66 2407 3 7310007273315d-3*t182*t52*t86-5.011795824473985d-2*t46*t4 2408 4 8*t71*t82*t85-1.670598608157995d-2*t161*t47*t71*t85-4.431 2409 5 373767749538d-3*t46*t48*t81*t82*t84-1.1634177699362593d-3 2410 6 *t177*t47*t59*t60*t84-4.431373767749538d-3*t176*t47*t81-1 2411 7 .2690536516754763d-1*t146*t60*t78*t80-9.517902387566071d- 2412 8 2*t143*t144*t78*t80+9.995362477254237d-2*t137*t172*t80+1. 2413 9 6127625339649027d-1*t146*t60*t75*t77+1.2095719004736769d- 2414 : 1*t143*t144*t75*t77-1.270249377985834d-1*t137*t169*t77+2. 2415 ; 5058979122369923d-2*t184*t52*t71-5.011795824473985d-2*t17 2416 < 8*t47*t71-1.372209729363942d-1*t137*t170*t171+2.560822746 2417 = 052464d-4*t137*t167*t168 2418 t186 = -1.1250000000000002d+0*t185*t23*t30*t56*t92 2419 t187 = 1/t31**5 2420 t188 = 1/t95**2 2421 t189 = 2.255165148260897d-1*t137*t187*t188 2422 t190 = 1/t31**3 2423 t191 = -5.035668532593766d-3*t137*t190*t96 2424 t192 = 4.795123904554167d-3*t143*t144*t94*t96 2425 t193 = 6.393498539405557d-3*t146*t60*t94*t96 2426 t194 = -3.6490335179177674d-4*t101*t35*t37*t98*t99 2427 t195 = -2.722148880047894d-2*t103*t35*t37*t71*t99 2428 t196 = t99**2 2429 t197 = 1/t35**2 2430 t198 = 9.349526351979897d-2*t146*t60+t152+7.012144763984922d 2431 1 -2*t143*t144 2432 t199 = 5.250822119331622d-1*t100*t33*t37*t59*t60*t99+1.75027 2433 1 40397772074d-1*t146*t33*t37*t60-1.0d+0*t100*t198*t34*t37+ 2434 2 2.0d+0*t196*t197*t34*t37+1.3127055298329054d-1*t143*t144* 2435 3 t33*t37+3.446391616107778d-2*t137*t37 2436 t200 = -3.6490335179177674d-4*t199*t36*t98 2437 t201 = 1/t33**3 2438 t202 = -9.580212955032547d-5*t101*t201*t36*t59*t60 2439 t203 = 4.135669939329334d-1*t100*t37*t71*t72*t99+2.757113292 2440 1 8862224d-1*t158*t37*t71-6.203504908994001d-1*t100*t17*t19 2441 2 8*t37+1.2407009817988002d+0*t17*t196*t197*t37 2442 t204 = -2.722148880047894d-2*t203*t36*t71 2443 t205 = -9.073829600159646d-3*t103*t161*t36*t71 2444 t206 = -8*t105*t107*t40 2445 t207 = 3.6490335179177674d-4*t101*t35*t37*t98*t99+2.72214888 2446 1 0047894d-2*t103*t35*t37*t71*t99+3.6490335179177674d-4*t19 2447 2 9*t36*t98-6.393498539405557d-3*t146*t60*t94*t96-4.7951239 2448 3 04554167d-3*t143*t144*t94*t96+5.035668532593766d-3*t137*t 2449 4 190*t96+2.722148880047894d-2*t203*t36*t71+9.0738296001596 2450 5 46d-3*t103*t161*t36*t71+9.580212955032547d-5*t101*t201*t3 2451 6 6*t59*t60-2.255165148260897d-1*t137*t187*t188+1.709920934 2452 7 161365d+0*t185 2453 t208 = t207*t40*t41 2454 t209 = 1/t1**6 2455 t210 = 20*t209*t40*t55 2456 t211 = t19**2 2457 t212 = 12*t211*t41*t55 2458 t213 = -32*t107*t109*t55+8*t105*t109*t41+t212+t210+t208+t206 2459 1 +t205+t204+t202+t200+t195+t194+t193+t192+t191+t189 2460 t214 = 1/t24**5 2461 t215 = 1/t112**2 2462 t216 = 1/t24**3 2463 t217 = t115**2 2464 t218 = 1/t27**2 2465 t219 = 6.178834917961894d-1*t146*t60+t152+4.63412618847142d- 2466 1 1*t143*t144 2467 t220 = 5.250822119331622d-1*t115*t116*t25*t29*t59*t60+1.7502 2468 1 740397772074d-1*t146*t25*t29*t60-1.0d+0*t116*t219*t26*t29 2469 2 +2.0d+0*t217*t218*t26*t29+1.3127055298329054d-1*t143*t144 2470 3 *t25*t29+3.446391616107778d-2*t137*t29 2471 t221 = 1/t25**3 2472 t222 = 4.135669939329334d-1*t115*t116*t29*t71*t72+2.75711329 2473 1 28862224d-1*t158*t29*t71-6.203504908994001d-1*t116*t17*t2 2474 2 19*t29+1.2407009817988002d+0*t17*t217*t218*t29 2475 t223 = -5.011795824473985d-2*t13*t15*t67*t71*t73-1.670598608 2476 1 157995d-2*t14*t161*t71*t73+2.5058979122369923d-2*t115*t11 2477 2 8*t27*t29*t71+2.5058979122369923d-2*t222*t28*t71+8.352993 2478 3 040789976d-3*t118*t161*t28*t71-5.011795824473985d-2*t14*t 2479 4 159*t71-9.690227711544375d-4*t13*t15*t65*t67*t69-2.544083 2480 5 100456872d-4*t14*t156*t59*t60*t69-9.690227711544375d-4*t1 2481 6 4*t154*t65+4.176057139642926d-2*t146*t60*t61*t63+3.132042 2482 7 8547321943d-2*t143*t144*t61*t63-3.289159980064472d-2*t137 2483 8 *t141*t63+5.901575133296435d-4*t117*t221*t28*t59*t60-4.34 2484 9 65070592240396d-2*t111*t113*t146*t60+2.2478670955426108d- 2485 : 3*t114*t115*t117*t27*t29+2.2478670955426108d-3*t114*t220* 2486 ; t28+3.4234103112606934d-2*t113*t137*t216-7.66216378879804 2487 < 5d-1*t137*t214*t215-3.2598802944180294d-2*t111*t113*t143* 2488 = t144+1.2448480831567728d+0*t137*t138*t139 2489 t224 = 1.1250000000000002d+0*t223*t23*t56*t57 2490 t225 = t124**2 2491 t226 = 1/t21**6.666666666666666d-1 2492 t227 = 1/t1**3 2493 t228 = -2*t19*t227 2494 t229 = 2*t121 2495 t230 = t229+t228 2496 t231 = t127**2 2497 t232 = 1/t22**6.666666666666666d-1 2498 t233 = 2*t19*t227 2499 t234 = -2*t121 2500 t235 = t234+t233 2501 t236 = 1.3333333333333333d+0*t128*t235+4.444444444444444d-1* 2502 1 t231*t232+1.3333333333333333d+0*t125*t230+4.4444444444444 2503 2 44d-1*t225*t226 2504 t237 = -2.2500000000000003d+0*t129*t30*t56*t91*t92-2.2500000 2505 1 000000003d+0*t110*t23*t30*t91*t92+1.1250000000000002d+0*t 2506 2 236*t30*t56*t57+2.2500000000000003d+0*t119*t129*t56*t57+1 2507 3 .1250000000000002d+0*t213*t23*t30*t57+2.2500000000000003d 2508 4 +0*t110*t129*t30*t57+2.2500000000000003d+0*t110*t119*t23* 2509 5 t57+t224+t186+t166+t165+t162+t160+t157+t155+t149+t148+t14 2510 6 7+t145+t142+t140 2511 t238 = -12*t211*t41*t55+t210+t208+t206+t205+t204+t202+t200+t 2512 1 195+t194+t193+t192+t191+t189 2513 t239 = 4.444444444444444d-1*t127*t134*t232+2.666666666666666 2514 1 6d+0*t128*t19*t227-2.6666666666666666d+0*t125*t19*t227+4. 2515 2 444444444444444d-1*t124*t133*t226 2516 t240 = -1.1250000000000002d+0*t135*t30*t56*t91*t92-1.1250000 2517 1 000000002d+0*t129*t30*t56*t91*t92-1.1250000000000002d+0*t 2518 2 132*t23*t30*t91*t92-1.1250000000000002d+0*t110*t23*t30*t9 2519 3 1*t92+1.1250000000000002d+0*t239*t30*t56*t57+1.1250000000 2520 4 000002d+0*t119*t135*t56*t57+1.1250000000000002d+0*t119*t1 2521 5 29*t56*t57+1.1250000000000002d+0*t23*t238*t30*t57+1.12500 2522 6 00000000002d+0*t110*t135*t30*t57+1.1250000000000002d+0*t1 2523 7 29*t132*t30*t57+1.1250000000000002d+0*t119*t132*t23*t57+1 2524 8 .1250000000000002d+0*t110*t119*t23*t57+t224+t186+t166+t16 2525 9 5+t162+t160+t157+t155+t149+t148+t147+t145+t142+t140 2526 t241 = 32*t107*t109*t55-8*t105*t109*t41+t212+t210+t208+t206+ 2527 1 t205+t204+t202+t200+t195+t194+t193+t192+t191+t189 2528 t242 = t133**2 2529 t243 = t234+t228 2530 t244 = t134**2 2531 t245 = t233+t229 2532 t246 = 1.3333333333333333d+0*t128*t245+4.444444444444444d-1* 2533 1 t232*t244+1.3333333333333333d+0*t125*t243+4.4444444444444 2534 2 44d-1*t226*t242 2535 t247 = -2.2500000000000003d+0*t135*t30*t56*t91*t92-2.2500000 2536 1 000000003d+0*t132*t23*t30*t91*t92+1.1250000000000002d+0*t 2537 2 246*t30*t56*t57+2.2500000000000003d+0*t119*t135*t56*t57+1 2538 3 .1250000000000002d+0*t23*t241*t30*t57+2.2500000000000003d 2539 4 +0*t132*t135*t30*t57+2.2500000000000003d+0*t119*t132*t23* 2540 5 t57+t224+t186+t166+t165+t162+t160+t157+t155+t149+t148+t14 2541 6 7+t145+t142+t140 2542 t248 = 1/t1**3.0d+0 2543 t249 = 1/t6**8 2544 t250 = 1/t62**3 2545 t251 = 4.947718859586276d+1*t248*t249*t250*t60 2546 t252 = 1/t6**6 2547 t253 = -2.2877665475865033d+0*t139*t248*t252*t60 2548 t254 = 1/t1**3.3333333333333337d+0 2549 t255 = 4.3569682910487045d+0*t138*t139*t254 2550 t256 = 1/t6**4 2551 t257 = 2.590619096601433d-2*t248*t256*t60*t63 2552 t258 = -1.1512059930225654d-1*t141*t254*t63 2553 t259 = 1/t1**2.0d+0 2554 t260 = 1/t3**7 2555 t261 = 2.610035712276828d-2*t259*t260*t61*t63 2556 t262 = 6.26408570946439d-2*t137*t144*t61*t63 2557 t263 = 1/t1**2.666666666666667d+0 2558 t264 = 6.96009523273821d-2*t263*t60*t61*t63 2559 t265 = 1.938045542308875d-3*t13*t15*t154*t65*t67 2560 t266 = 5.088166200913744d-4*t13*t15*t156*t59*t60*t67*t69 2561 t267 = 9.690227711544375d-4*t13*t15*t153*t65*t69 2562 t268 = 1.002359164894797d-1*t13*t15*t159*t67*t71 2563 t269 = 5.011795824473985d-2*t13*t15*t153*t71*t73 2564 t270 = 3.34119721631599d-2*t13*t15*t161*t67*t71*t73 2565 t271 = t67**3 2566 t272 = 1/t13**3 2567 t273 = -6.433264350067851d-1/t1**3.333333333333333d+0 2568 t274 = -5.436701222355962d-1*t263*t60+t273-2.038762958383485 2569 1 1d-1*t259*t260-4.893031100120365d-1*t137*t144 2570 t275 = -5.250822119331622d-1*t146*t15*t60*t67*t68*t9-3.93811 2571 1 65894987163d-1*t143*t144*t15*t67*t68*t9+7.876233178997433 2572 2 d-1*t15*t153*t59*t60*t68*t9-1.5752466357994865d+0*t15*t15 2573 3 0*t151*t59*t60*t9-2.917123399628679d-1*t15*t263*t60*t9-1. 2574 4 0939212748607545d-1*t15*t259*t260*t9-2.625411059665811d-1 2575 5 *t137*t144*t15*t9-1.0339174848323335d-1*t137*t15*t67*t68- 2576 6 1.0d+0*t10*t15*t274*t68+6.0d+0*t10*t15*t151*t153*t67-6.0d 2577 7 +0*t10*t15*t271*t272-1.2062370656377225d-1*t15*t254 2578 t276 = 9.690227711544375d-4*t14*t275*t65 2579 t277 = 5.088166200913744d-4*t14*t154*t156*t59*t60 2580 t278 = 1/t9**4 2581 t279 = 1.0018895862972538d-4*t137*t14*t278*t69 2582 t280 = -1.272041550228436d-4*t14*t143*t144*t156*t69 2583 t281 = -1.696055400304582d-4*t14*t146*t156*t60*t69 2584 t282 = 1/t1**3.6666666666666664d+0 2585 t283 = 6.203504908994001d-1*t15*t153*t68*t71*t72-1.240700981 2586 1 7988002d+0*t15*t150*t151*t71*t72-8.271339878658668d-1*t15 2587 2 *t158*t67*t68*t71-6.433264350067852d-1*t15*t282*t71-6.203 2588 3 504908994001d-1*t15*t17*t274*t68+3.7221029453964005d+0*t1 2589 4 5*t151*t153*t17*t67-3.7221029453964005d+0*t15*t17*t271*t2 2590 5 72 2591 t284 = 5.011795824473985d-2*t14*t283*t71 2592 t285 = 3.34119721631599d-2*t14*t159*t161*t71 2593 t286 = -1.6705986081579946d-2*t14*t259*t71*t73 2594 t287 = 1/t1**1.9999999999999998d+0 2595 t288 = 5.568662027193316d-3*t14*t287*t71*t73 2596 t289 = -6.750000000000002d+0*t23*t30*t56*t91**3/t54**4 2597 t290 = 6.750000000000002d+0*t119*t163*t164*t23*t56 2598 t291 = 6.750000000000002d+0*t164*t185*t23*t30*t56*t91 2599 t292 = -3.375000000000001d+0*t223*t23*t56*t91*t92 2600 t293 = -3.375000000000001d+0*t119*t185*t23*t56*t92 2601 t294 = t82**3 2602 t295 = 1/t46**3 2603 t296 = -1.9066318539973046d+0*t263*t60+t273-7.14986945248989 2604 1 1d-1*t259*t260-1.715968668597574d+0*t137*t144 2605 t297 = t87**3 2606 t298 = 1/t51**3 2607 t299 = -2.9350782941533937d+0*t263*t60+t273-1.10065436030752 2608 1 25d+0*t259*t260-2.6415704647380545d+0*t137*t144 2609 t300 = 1.670598608157995d-2*t161*t51*t53*t71*t87*t90+2.50589 2610 1 79122369923d-2*t181*t51*t53*t71*t90+2.784331013596658d-3* 2611 2 t287*t52*t71*t90-8.352993040789973d-3*t259*t52*t71*t90+1. 2612 3 400557038530531d-3*t183*t51*t53*t59*t60*t87*t89+2.6673100 2613 4 07273315d-3*t181*t51*t53*t86*t89-4.668523461768438d-4*t14 2614 5 6*t183*t52*t60*t89+2.757778453988139d-4*t137*t52*t89/t49* 2615 6 *4-3.501392596326328d-4*t143*t144*t183*t52*t89+2.50589791 2616 7 22369923d-2*t52*t71*(-8.271339878658668d-1*t158*t53*t71*t 2617 8 87*t88+6.203504908994001d-1*t181*t53*t71*t72*t88-6.203504 2618 9 908994001d-1*t17*t299*t53*t88+3.7221029453964005d+0*t17*t 2619 : 180*t181*t53*t87-1.2407009817988002d+0*t179*t180*t53*t71* 2620 ; t72-6.433264350067852d-1*t282*t53*t71-3.7221029453964005d 2621 < +0*t17*t297*t298*t53)+2.667310007273315d-3*t52*t86*(-5.25 2622 = 0822119331622d-1*t146*t49*t53*t60*t87*t88-3.9381165894987 2623 > 163d-1*t143*t144*t49*t53*t87*t88-1.0339174848323335d-1*t1 2624 ? 37*t53*t87*t88+7.876233178997433d-1*t181*t49*t53*t59*t60* 2625 @ t88-1.0d+0*t299*t50*t53*t88+6.0d+0*t180*t181*t50*t53*t87- 2626 1 1.5752466357994865d+0*t179*t180*t49*t53*t59*t60-2.9171233 2627 2 99628679d-1*t263*t49*t53*t60-6.0d+0*t297*t298*t50*t53-1.0 2628 3 939212748607545d-1*t259*t260*t49*t53-2.625411059665811d-1 2629 4 *t137*t144*t49*t53-1.2062370656377225d-1*t254*t53)+5.3346 2630 5 2001454663d-3*t182*t51*t53*t86*t87+5.011795824473985d-2*t 2631 6 184*t51*t53*t71*t87-3.34119721631599d-2*t161*t46*t48*t71* 2632 7 t82*t85-5.011795824473985d-2*t175*t46*t48*t71*t85-5.56866 2633 8 2027193316d-3*t287*t47*t71*t85+1.6705986081579946d-2*t259 2634 9 *t47*t71*t85-2.3268355398725185d-3*t177*t46*t48*t59*t60*t 2635 : 82*t84-4.431373767749538d-3*t175*t46*t48*t81*t84+7.756118 2636 ; 466241728d-4*t146*t177*t47*t60*t84-4.5816748203035834d-4* 2637 < t137*t47*t84/t44**4+5.817088849681296d-4*t143*t144*t177*t 2638 = 47*t84-5.011795824473985d-2*t47*t71*(-8.271339878658668d- 2639 > 1*t158*t48*t71*t82*t83+6.203504908994001d-1*t175*t48*t71* 2640 ? t72*t83-6.203504908994001d-1*t17*t296*t48*t83+3.722102945 2641 @ 3964005d+0*t17*t174*t175*t48*t82-1.2407009817988002d+0*t1 2642 1 73*t174*t48*t71*t72-6.433264350067852d-1*t282*t48*t71-3.7 2643 2 221029453964005d+0*t17*t294*t295*t48)-4.431373767749538d- 2644 3 3*t47*t81*(-5.250822119331622d-1*t146*t44*t48*t60*t82*t83 2645 4 -3.9381165894987163d-1*t143*t144*t44*t48*t82*t83-1.033917 2646 5 4848323335d-1*t137*t48*t82*t83+7.876233178997433d-1*t175* 2647 6 t44*t48*t59*t60*t83-1.0d+0*t296*t45*t48*t83+6.0d+0*t174*t 2648 7 175*t45*t48*t82-1.5752466357994865d+0*t173*t174*t44*t48*t 2649 8 59*t60-2.917123399628679d-1*t263*t44*t48*t60-6.0d+0*t294* 2650 9 t295*t45*t48-1.0939212748607545d-1*t259*t260*t44*t48-2.62 2651 : 5411059665811d-1*t137*t144*t44*t48-1.2062370656377225d-1* 2652 ; t254*t48)-8.862747535499076d-3*t176*t46*t48*t81*t82-1.002 2653 < 359164894797d-1*t178*t46*t48*t71*t82+2.1150894194591274d- 2654 = 1*t263*t60*t78*t80+7.931585322971725d-2*t259*t260*t78*t80 2655 > +1.9035804775132145d-1*t137*t144*t78*t80+7.87258055794557 2656 ? 9d-2*t248*t60*t80/t43**4-3.498376867038983d-1*t172*t254*t 2657 @ 80+1.97833457907796d-1*t248*t60/(t43**8*t79**3)-2.6879375 2658 1 566081715d-1*t263*t60*t75*t77-1.007976583728064d-1*t259*t 2659 2 260*t75*t77-2.419143800947354d-1*t137*t144*t75*t77-1.0004 2660 3 780296492877d-1*t248*t60*t77/t42**4+4.445872822950419d-1* 2661 4 t169*t254*t77-5.421598446633554d-7*t248*t60/(t42**8*t76** 2662 5 3)+1.670598608157995d-2*t161*t184*t52*t71-3.3411972163159 2663 6 9d-2*t161*t178*t47*t71+1.400557038530531d-3*t182*t183*t52 2664 7 *t59*t60-2.3268355398725185d-3*t176*t177*t47*t59*t60-2.52 2665 8 18302197571857d-1*t171*t248*t60/t43**6+4.7062486515309376 2666 9 d-4*t168*t248*t60/t42**6+4.802734052773798d-1*t170*t171*t 2667 : 254-8.962879611183625d-4*t167*t168*t254 2668 t301 = -1.1250000000000002d+0*t23*t30*t300*t56*t92 2669 t302 = t115**3 2670 t303 = 1/t27**3 2671 t304 = -1.0298058196603158d+0*t263*t60+t273-3.86177182372618 2672 1 33d-1*t259*t260-9.26825237694284d-1*t137*t144 2673 t305 = 1.1250000000000002d+0*t23*t56*t57*(-3.34119721631599d 2674 1 -2*t13*t15*t161*t67*t71*t73-5.568662027193316d-3*t14*t287 2675 2 *t71*t73+1.6705986081579946d-2*t14*t259*t71*t73-5.0117958 2676 3 24473985d-2*t13*t15*t153*t71*t73+2.5058979122369923d-2*t2 2677 4 8*t71*(6.203504908994001d-1*t116*t219*t29*t71*t72-1.24070 2678 5 09817988002d+0*t217*t218*t29*t71*t72-6.433264350067852d-1 2679 6 *t282*t29*t71-8.271339878658668d-1*t115*t116*t158*t29*t71 2680 7 -6.203504908994001d-1*t116*t17*t29*t304-3.722102945396400 2681 8 5d+0*t17*t29*t302*t303+3.7221029453964005d+0*t115*t17*t21 2682 9 8*t219*t29)-1.002359164894797d-1*t13*t15*t159*t67*t71+5.0 2683 : 11795824473985d-2*t115*t222*t27*t29*t71+2.505897912236992 2684 ; 3d-2*t118*t219*t27*t29*t71+1.670598608157995d-2*t115*t118 2685 < *t161*t27*t29*t71+2.784331013596658d-3*t118*t28*t287*t71- 2686 = 5.011795824473985d-2*t14*t283*t71-8.352993040789973d-3*t1 2687 > 18*t259*t28*t71+1.670598608157995d-2*t161*t222*t28*t71-3. 2688 ? 34119721631599d-2*t14*t159*t161*t71-5.088166200913744d-4* 2689 @ t13*t15*t156*t59*t60*t67*t69-9.690227711544375d-4*t13*t15 2690 1 *t153*t65*t69+1.696055400304582d-4*t14*t146*t156*t60*t69- 2691 2 1.0018895862972538d-4*t137*t14*t278*t69+1.272041550228436 2692 3 d-4*t14*t143*t144*t156*t69-1.938045542308875d-3*t13*t15*t 2693 4 154*t65*t67-9.690227711544375d-4*t14*t275*t65-6.960095232 2694 5 73821d-2*t263*t60*t61*t63-2.610035712276828d-2*t259*t260* 2695 6 t61*t63-6.26408570946439d-2*t137*t144*t61*t63-2.590619096 2696 7 601433d-2*t248*t256*t60*t63+1.1512059930225654d-1*t141*t2 2697 8 54*t63+2.2478670955426108d-3*t114*t28*(7.876233178997433d 2698 9 -1*t116*t219*t25*t29*t59*t60-1.5752466357994865d+0*t217*t 2699 : 218*t25*t29*t59*t60-2.917123399628679d-1*t25*t263*t29*t60 2700 ; -5.250822119331622d-1*t115*t116*t146*t25*t29*t60-1.0d+0*t 2701 < 116*t26*t29*t304-6.0d+0*t26*t29*t302*t303-1.0939212748607 2702 = 545d-1*t25*t259*t260*t29+6.0d+0*t115*t218*t219*t26*t29-1. 2703 > 2062370656377225d-1*t254*t29-3.9381165894987163d-1*t115*t 2704 ? 116*t143*t144*t25*t29-2.625411059665811d-1*t137*t144*t25* 2705 @ t29-1.0339174848323335d-1*t115*t116*t137*t29)+1.180315026 2706 1 6592868d-3*t115*t117*t221*t27*t29*t59*t60+1.1803150266592 2707 2 868d-3*t220*t221*t28*t59*t60-5.088166200913744d-4*t14*t15 2708 3 4*t156*t59*t60-3.934383422197623d-4*t117*t146*t221*t28*t6 2709 4 0+7.244178432040066d-2*t111*t113*t263*t60+2.2877665475865 2710 5 033d+0*t139*t248*t252*t60-4.947718859586276d+1*t248*t249* 2711 6 t250*t60+2.69635778788734d-2*t113*t248*t60/t24**4-1.40814 2712 7 30686456894d+0*t215*t248*t60/t24**6+1.8009481522035156d+1 2713 8 *t248*t60/(t112**3*t24**8)+4.4957341910852217d-3*t114*t11 2714 9 5*t220*t27*t29+2.2478670955426108d-3*t114*t117*t219*t27*t 2715 : 29+2.3241090936607786d-4*t117*t137*t28/t25**4-2.950787566 2716 ; 6482175d-4*t117*t143*t144*t221*t28+2.716566912015024d-2*t 2717 < 111*t113*t259*t260-1.1981936089412427d-1*t113*t216*t254+2 2718 = .681757326079316d+0*t214*t215*t254-4.3569682910487045d+0* 2719 > t138*t139*t254+6.51976058883606d-2*t111*t113*t137*t144) 2720 t306 = 1/t21**1.6666666666666669d+0 2721 t307 = 6*t19*t41 2722 t308 = -6*t227 2723 t309 = 1/t22**1.6666666666666669d+0 2724 t310 = -6*t19*t41 2725 t311 = 6*t227 2726 t312 = 1/t31**8 2727 t313 = 1/t95**3 2728 t314 = -1.0606128115063691d+1*t248*t312*t313*t60 2729 t315 = 1/t31**6 2730 t316 = 4.1445148651319325d-1*t188*t248*t315*t60 2731 t317 = -7.89307801891314d-1*t187*t188*t254 2732 t318 = 1/t31**4 2733 t319 = -3.9662099574848336d-3*t248*t318*t60*t96 2734 t320 = 1.762483986407818d-2*t190*t254*t96 2735 t321 = -3.995936587128472d-3*t259*t260*t94*t96 2736 t322 = -9.590247809108335d-3*t137*t144*t94*t96 2737 t323 = -1.0655830899009261d-2*t263*t60*t94*t96 2738 t324 = -7.298067035835535d-4*t199*t35*t37*t98*t99 2739 t325 = -1.9160425910065093d-4*t101*t201*t35*t37*t59*t60*t99 2740 t326 = -3.6490335179177674d-4*t101*t198*t35*t37*t98 2741 t327 = -5.444297760095788d-2*t203*t35*t37*t71*t99 2742 t328 = -2.722148880047894d-2*t103*t198*t35*t37*t71 2743 t329 = -1.8147659200319294d-2*t103*t161*t35*t37*t71*t99 2744 t330 = t99**3 2745 t331 = 1/t35**3 2746 t332 = -1.5582543919966493d-1*t263*t60+t273-5.84345396998743 2747 1 4d-2*t259*t260-1.4024289527969844d-1*t137*t144 2748 t333 = -5.250822119331622d-1*t100*t146*t33*t37*t60*t99+6.0d+ 2749 1 0*t197*t198*t34*t37*t99-3.9381165894987163d-1*t100*t143*t 2750 2 144*t33*t37*t99-1.0339174848323335d-1*t100*t137*t37*t99+7 2751 3 .876233178997433d-1*t100*t198*t33*t37*t59*t60-1.575246635 2752 4 7994865d+0*t196*t197*t33*t37*t59*t60-2.917123399628679d-1 2753 5 *t263*t33*t37*t60-1.0d+0*t100*t332*t34*t37-6.0d+0*t330*t3 2754 6 31*t34*t37-1.0939212748607545d-1*t259*t260*t33*t37-2.6254 2755 7 11059665811d-1*t137*t144*t33*t37-1.2062370656377225d-1*t2 2756 8 54*t37 2757 t334 = -3.6490335179177674d-4*t333*t36*t98 2758 t335 = -1.9160425910065093d-4*t199*t201*t36*t59*t60 2759 t336 = 1/t33**4 2760 t337 = -3.7727995569144196d-5*t101*t137*t336*t36 2761 t338 = 4.790106477516273d-5*t101*t143*t144*t201*t36 2762 t339 = 6.386808636688365d-5*t101*t146*t201*t36*t60 2763 t340 = -8.271339878658668d-1*t100*t158*t37*t71*t99+3.7221029 2764 1 453964005d+0*t17*t197*t198*t37*t99+6.203504908994001d-1*t 2765 2 100*t198*t37*t71*t72-1.2407009817988002d+0*t196*t197*t37* 2766 3 t71*t72-6.433264350067852d-1*t282*t37*t71-6.2035049089940 2767 4 01d-1*t100*t17*t332*t37-3.7221029453964005d+0*t17*t330*t3 2768 5 31*t37 2769 t341 = -2.722148880047894d-2*t340*t36*t71 2770 t342 = -1.8147659200319294d-2*t161*t203*t36*t71 2771 t343 = 9.073829600159644d-3*t103*t259*t36*t71 2772 t344 = -3.024609866719882d-3*t103*t287*t36*t71 2773 t345 = 60*t105*t209*t40 2774 t346 = 36*t105*t211*t41 2775 t347 = t40*t41*(7.298067035835535d-4*t199*t35*t37*t98*t99+5. 2776 1 444297760095788d-2*t203*t35*t37*t71*t99+1.814765920031929 2777 2 4d-2*t103*t161*t35*t37*t71*t99+1.9160425910065093d-4*t101 2778 3 *t201*t35*t37*t59*t60*t99+3.6490335179177674d-4*t101*t198 2779 4 *t35*t37*t98+3.6490335179177674d-4*t333*t36*t98+1.0655830 2780 5 899009261d-2*t263*t60*t94*t96+3.995936587128472d-3*t259*t 2781 6 260*t94*t96+9.590247809108335d-3*t137*t144*t94*t96+3.9662 2782 7 099574848336d-3*t248*t318*t60*t96-1.762483986407818d-2*t1 2783 8 90*t254*t96+2.722148880047894d-2*t103*t198*t35*t37*t71+2. 2784 9 722148880047894d-2*t340*t36*t71+3.024609866719882d-3*t103 2785 : *t287*t36*t71-9.073829600159644d-3*t103*t259*t36*t71+1.81 2786 ; 47659200319294d-2*t161*t203*t36*t71+1.9160425910065093d-4 2787 < *t199*t201*t36*t59*t60-6.386808636688365d-5*t101*t146*t20 2788 = 1*t36*t60-4.1445148651319325d-1*t188*t248*t315*t60+1.0606 2789 > 128115063691d+1*t248*t312*t313*t60+3.7727995569144196d-5* 2790 ? t101*t137*t336*t36-4.790106477516273d-5*t101*t143*t144*t2 2791 @ 01*t36+1.709920934161365d+0*t300+7.89307801891314d-1*t187 2792 1 *t188*t254) 2793 t348 = -12*t107*t207*t40 2794 t349 = -120*t40*t55/t1**7 2795 t350 = -144*t107*t211*t55 2796 t351 = 24*t19*t41*t55 2797 t352 = 2.0d+0*t240*wght 2798 t353 = -2.2500000000000003d+0*t23*t238*t30*t91*t92 2799 t354 = -2.2500000000000003d+0*t129*t132*t30*t91*t92 2800 t355 = -2.2500000000000003d+0*t110*t135*t30*t91*t92 2801 t356 = -2.2500000000000003d+0*t239*t30*t56*t91*t92 2802 t357 = 2.2500000000000003d+0*t119*t23*t238*t57 2803 t358 = 2.2500000000000003d+0*t119*t129*t132*t57 2804 t359 = 2.2500000000000003d+0*t110*t119*t135*t57 2805 t360 = 2.2500000000000003d+0*t119*t239*t56*t57 2806 t361 = -12*t105*t211*t41 2807 t362 = 48*t107*t211*t55 2808 t363 = -24*t19*t41*t55 2809 fnc(iq) = 1.0d+0*t1*t58*wght+fnc(iq) 2810 Amat(iq,D1_RA) = 1.0d+0*t1*t130*wght+t131+Amat(iq,D1_RA) 2811 Amat(iq,D1_RB) = 1.0d+0*t1*t136*wght+t131+Amat(iq,D1_RB) 2812 Amat2(iq,D2_RA_RA) = 1.0d+0*t1*t237*wght+2.0d+0*t130*wght+Am 2813 1 at2(iq,D2_RA_RA) 2814 Amat2(iq,D2_RA_RB) = 1.0d+0*t1*t240*wght+1.0d+0*t136*wght+1. 2815 1 0d+0*t130*wght+Amat2(iq,D2_RA_RB) 2816 Amat2(iq,D2_RB_RB) = 1.0d+0*t1*t247*wght+2.0d+0*t136*wght+Am 2817 1 at2(iq,D2_RB_RB) 2818 Amat3(iq,D3_RA_RA_RA) = 1.0d+0*t1*(-3.375000000000001d+0*t23 2819 1 6*t30*t56*t91*t92-6.750000000000002d+0*t119*t129*t56*t91* 2820 2 t92-3.375000000000001d+0*t213*t23*t30*t91*t92-6.750000000 2821 3 000002d+0*t110*t129*t30*t91*t92-6.750000000000002d+0*t110 2822 4 *t119*t23*t91*t92-3.375000000000001d+0*t129*t185*t30*t56* 2823 5 t92-3.375000000000001d+0*t110*t185*t23*t30*t92+1.12500000 2824 6 00000002d+0*t30*(1.3333333333333333d+0*t128*(t311+t310)-2 2825 7 .962962962962963d-1*t127**3*t309+1.3333333333333333d+0*t1 2826 8 25*(t308+t307)-2.962962962962963d-1*t124**3*t306+1.333333 2827 9 3333333333d+0*t127*t232*t235+1.3333333333333333d+0*t124*t 2828 : 226*t230)*t56*t57+3.375000000000001d+0*t119*t236*t56*t57+ 2829 ; 3.375000000000001d+0*t129*t223*t56*t57+1.1250000000000002 2830 < d+0*t23*t30*(240*t109*t209*t55+12*t109*t207*t41+t351+t350 2831 = +t349+t348+t347+t346+t345+t344+t343+t342+t341+t339+t338+t 2832 > 337+t335+t334+t329+t328+t327+t326+t325+t324+t323+t322+t32 2833 ? 1+t320+t319+t317+t316+t314-96*t105*t107*t109)*t57+3.37500 2834 @ 0000000001d+0*t110*t236*t30*t57+3.375000000000001d+0*t129 2835 1 *t213*t30*t57+3.375000000000001d+0*t110*t223*t23*t57+3.37 2836 2 5000000000001d+0*t119*t213*t23*t57+6.750000000000002d+0*t 2837 3 110*t119*t129*t57+6.750000000000002d+0*t129*t163*t164*t30 2838 4 *t56+t305+t301+6.750000000000002d+0*t110*t163*t164*t23*t3 2839 5 0+t293+t292+t291+t290+t289+t288+t286+t285+t284+t281+t280+ 2840 6 t279+t277+t276+t270+t269+t268+t267+t266+t265+t264+t262+t2 2841 7 61+t258+t257+t255+t253+t251)*wght+3.0d+0*t237*wght+Amat3( 2842 8 iq,D3_RA_RA_RA) 2843 Amat3(iq,D3_RA_RA_RB) = 1.0d+0*t1*(-1.1250000000000002d+0*t2 2844 1 36*t30*t56*t91*t92-2.2500000000000003d+0*t119*t135*t56*t9 2845 2 1*t92-4.5000000000000007d+0*t119*t129*t56*t91*t92-1.12500 2846 3 00000000002d+0*t213*t23*t30*t91*t92-2.2500000000000003d+0 2847 4 *t110*t129*t30*t91*t92-2.2500000000000003d+0*t119*t132*t2 2848 5 3*t91*t92-4.5000000000000007d+0*t110*t119*t23*t91*t92-1.1 2849 6 250000000000002d+0*t135*t185*t30*t56*t92-2.25000000000000 2850 7 03d+0*t129*t185*t30*t56*t92-1.1250000000000002d+0*t132*t1 2851 8 85*t23*t30*t92-2.2500000000000003d+0*t110*t185*t23*t30*t9 2852 9 2+1.1250000000000002d+0*t30*(1.3333333333333333d+0*t128*( 2853 : t310+2*t227)-2.962962962962963d-1*t134*t231*t309+1.333333 2854 ; 3333333333d+0*t125*(t307-2*t227)-2.962962962962963d-1*t13 2855 < 3*t225*t306+4.444444444444444d-1*t134*t232*t235+1.7777777 2856 = 777777776d+0*t127*t19*t227*t232+4.444444444444444d-1*t133 2857 > *t226*t230-1.7777777777777776d+0*t124*t19*t226*t227)*t56* 2858 ? t57+1.1250000000000002d+0*t119*t236*t56*t57+1.12500000000 2859 @ 00002d+0*t135*t223*t56*t57+2.2500000000000003d+0*t129*t22 2860 1 3*t56*t57+1.1250000000000002d+0*t23*t30*(80*t109*t209*t55 2861 2 +4*t109*t207*t41+t363+t362+t361+t349+t348+t347+t345+t344+ 2862 3 t343+t342+t341+t339+t338+t337+t335+t334+t329+t328+t327+t3 2863 4 26+t325+t324+t323+t322+t321+t320+t319+t317+t316+t314-32*t 2864 5 105*t107*t109)*t57+2.2500000000000003d+0*t110*t239*t30*t5 2865 6 7+2.2500000000000003d+0*t129*t238*t30*t57+1.1250000000000 2866 7 002d+0*t132*t236*t30*t57+1.1250000000000002d+0*t135*t213* 2867 8 t30*t57+1.1250000000000002d+0*t132*t223*t23*t57+2.2500000 2868 9 000000003d+0*t110*t223*t23*t57+1.1250000000000002d+0*t119 2869 : *t213*t23*t57+2.2500000000000003d+0*t110*t119*t129*t57+2. 2870 ; 2500000000000003d+0*t135*t163*t164*t30*t56+4.500000000000 2871 < 0007d+0*t129*t163*t164*t30*t56+t360+t359+t358+t357+t356+t 2872 = 355+t354+t353+t305+t301+2.2500000000000003d+0*t132*t163*t 2873 > 164*t23*t30+4.5000000000000007d+0*t110*t163*t164*t23*t30+ 2874 ? t293+t292+t291+t290+t289+t288+t286+t285+t284+t281+t280+t2 2875 @ 79+t277+t276+t270+t269+t268+t267+t266+t265+t264+t262+t261 2876 1 +t258+t257+t255+t253+t251)*wght+1.0d+0*t237*wght+t352+Ama 2877 2 t3(iq,D3_RA_RA_RB) 2878 Amat3(iq,D3_RA_RB_RB) = 1.0d+0*t1*(-1.1250000000000002d+0*t2 2879 1 46*t30*t56*t91*t92-4.5000000000000007d+0*t119*t135*t56*t9 2880 2 1*t92-2.2500000000000003d+0*t119*t129*t56*t91*t92-1.12500 2881 3 00000000002d+0*t23*t241*t30*t91*t92-2.2500000000000003d+0 2882 4 *t132*t135*t30*t91*t92-4.5000000000000007d+0*t119*t132*t2 2883 5 3*t91*t92-2.2500000000000003d+0*t110*t119*t23*t91*t92-2.2 2884 6 500000000000003d+0*t135*t185*t30*t56*t92-1.12500000000000 2885 7 02d+0*t129*t185*t30*t56*t92-2.2500000000000003d+0*t132*t1 2886 8 85*t23*t30*t92-1.1250000000000002d+0*t110*t185*t23*t30*t9 2887 9 2+1.1250000000000002d+0*t30*(-8*t128*t19*t41+8*t125*t19*t 2888 : 41-2.962962962962963d-1*t127*t244*t309-2.962962962962963d 2889 ; -1*t124*t242*t306+4.444444444444444d-1*t127*t232*t245+4.4 2890 < 44444444444444d-1*t124*t226*t243+1.7777777777777776d+0*t1 2891 = 34*t19*t227*t232-1.7777777777777776d+0*t133*t19*t226*t227 2892 > -2.6666666666666666d+0*t128*t227+2.6666666666666666d+0*t1 2893 ? 25*t227)*t56*t57+1.1250000000000002d+0*t119*t246*t56*t57+ 2894 @ 2.2500000000000003d+0*t135*t223*t56*t57+1.125000000000000 2895 1 2d+0*t129*t223*t56*t57+1.1250000000000002d+0*t23*t30*(-80 2896 2 *t109*t209*t55-4*t109*t207*t41+t362+t361+t351+t349+t348+t 2897 3 347+t345+t344+t343+t342+t341+t339+t338+t337+t335+t334+t32 2898 4 9+t328+t327+t326+t325+t324+t323+t322+t321+t320+t319+t317+ 2899 5 t316+t314+32*t105*t107*t109)*t57+1.1250000000000002d+0*t1 2900 6 10*t246*t30*t57+1.1250000000000002d+0*t129*t241*t30*t57+2 2901 7 .2500000000000003d+0*t132*t239*t30*t57+2.2500000000000003 2902 8 d+0*t135*t238*t30*t57+1.1250000000000002d+0*t119*t23*t241 2903 9 *t57+2.2500000000000003d+0*t132*t223*t23*t57+1.1250000000 2904 : 000002d+0*t110*t223*t23*t57+2.2500000000000003d+0*t119*t1 2905 ; 32*t135*t57+4.5000000000000007d+0*t135*t163*t164*t30*t56+ 2906 < 2.2500000000000003d+0*t129*t163*t164*t30*t56+t360+t359+t3 2907 = 58+t357+t356+t355+t354+t353+t305+t301+4.5000000000000007d 2908 > +0*t132*t163*t164*t23*t30+2.2500000000000003d+0*t110*t163 2909 ? *t164*t23*t30+t293+t292+t291+t290+t289+t288+t286+t285+t28 2910 @ 4+t281+t280+t279+t277+t276+t270+t269+t268+t267+t266+t265+ 2911 1 t264+t262+t261+t258+t257+t255+t253+t251)*wght+1.0d+0*t247 2912 2 *wght+t352+Amat3(iq,D3_RA_RB_RB) 2913 Amat3(iq,D3_RB_RB_RB) = 1.0d+0*t1*(-3.375000000000001d+0*t24 2914 1 6*t30*t56*t91*t92-6.750000000000002d+0*t119*t135*t56*t91* 2915 2 t92-3.375000000000001d+0*t23*t241*t30*t91*t92-6.750000000 2916 3 000002d+0*t132*t135*t30*t91*t92-6.750000000000002d+0*t119 2917 4 *t132*t23*t91*t92-3.375000000000001d+0*t135*t185*t30*t56* 2918 5 t92-3.375000000000001d+0*t132*t185*t23*t30*t92+1.12500000 2919 6 00000002d+0*t30*(1.3333333333333333d+0*t125*(t311+t307)+1 2920 7 .3333333333333333d+0*t128*(t310+t308)-2.962962962962963d- 2921 8 1*t134**3*t309-2.962962962962963d-1*t133**3*t306+1.333333 2922 9 3333333333d+0*t134*t232*t245+1.3333333333333333d+0*t133*t 2923 : 226*t243)*t56*t57+3.375000000000001d+0*t119*t246*t56*t57+ 2924 ; 3.375000000000001d+0*t135*t223*t56*t57+1.1250000000000002 2925 < d+0*t23*t30*(-240*t109*t209*t55-12*t109*t207*t41+t363+t35 2926 = 0+t349+t348+t347+t346+t345+t344+t343+t342+t341+t339+t338+ 2927 > t337+t335+t334+t329+t328+t327+t326+t325+t324+t323+t322+t3 2928 ? 21+t320+t319+t317+t316+t314+96*t105*t107*t109)*t57+3.3750 2929 @ 00000000001d+0*t132*t246*t30*t57+3.375000000000001d+0*t13 2930 1 5*t241*t30*t57+3.375000000000001d+0*t119*t23*t241*t57+3.3 2931 2 75000000000001d+0*t132*t223*t23*t57+6.750000000000002d+0* 2932 3 t119*t132*t135*t57+6.750000000000002d+0*t135*t163*t164*t3 2933 4 0*t56+t305+t301+6.750000000000002d+0*t132*t163*t164*t23*t 2934 5 30+t293+t292+t291+t290+t289+t288+t286+t285+t284+t281+t280 2935 6 +t279+t277+t276+t270+t269+t268+t267+t266+t265+t264+t262+t 2936 7 261+t258+t257+t255+t253+t251)*wght+3.0d+0*t247*wght+Amat3 2937 8 (iq,D3_RB_RB_RB) 2938 elseif (rhoa.gt.tol_rho.and.rhob.le.tol_rho) then 2939 t1 = rhoa**3.333333333333333d-1 2940 t2 = t1**5.0d-1 2941 t3 = 1/t2 2942 t4 = 1/t1 2943 t5 = 6.203504908994001d-1*t4 2944 t6 = t5+2.935818660072219d+0*t3+1.29352d+1 2945 t7 = abs(t6) 2946 t8 = 1/t7 2947 t9 = abs(t4) 2948 t10 = log(6.203504908994001d-1*t8*t9) 2949 t11 = 7.876233178997433d-1*t3 2950 t12 = t11+1.0498d-1 2951 t13 = t12**2 2952 t14 = log(1.0d+0*t13*t8) 2953 t15 = 1.5752466357994865d+0*t3 2954 t16 = t15+3.72744d+0 2955 t17 = atan(6.15199081975908d+0/t16) 2956 t18 = t5+5.560951426165704d+0*t3+1.8057800000000002d+1 2957 t19 = abs(t18) 2958 t20 = 1/t19 2959 t21 = t11+3.25d-1 2960 t22 = t21**2 2961 t23 = t15+7.06042d+0 2962 t24 = 1.554535d-2*log(6.203504908994001d-1*t20*t9)+5.2491393 2963 1 16978092d-2*atan(4.7309269095601136d+0/t23)+2.24786709554 2964 2 26108d-3*log(1.0d+0*t20*t22)-3.8783294878113006d-2*t17-9. 2965 3 690227711544375d-4*t14-3.10907d-2*t10 2966 t25 = t5+8.414573716781907d-1*t3+1.14813d+1 2967 t26 = abs(t25) 2968 t27 = 1/t26 2969 t28 = log(6.203504908994001d-1*t27*t9) 2970 t29 = t11+2.28344d-1 2971 t30 = t29**2 2972 t31 = log(1.0d+0*t27*t30) 2973 t32 = t15+1.0683499999999999d+0 2974 t33 = atan(6.692072046645942d+0/t32) 2975 t34 = t5+1.0295812011585444d+1*t3+4.2719799999999997d+1 2976 t35 = abs(t34) 2977 t36 = 1/t35 2978 t37 = t5+1.5849422788428325d+1*t3+1.01578d+2 2979 t38 = abs(t37) 2980 t39 = 1/t38 2981 t40 = t11+4.09286d-1 2982 t41 = t40**2 2983 t42 = t11+7.43294d-1 2984 t43 = t42**2 2985 t44 = t15+1.3072d+1 2986 t45 = t15+2.0123100000000002d+1 2987 t46 = 1.554535d-2*log(6.203504908994001d-1*t39*t9)-3.10907d- 2988 1 2*log(6.203504908994001d-1*t36*t9)+6.188180297906176d-1*a 2989 2 tan(1.171685277708971d+0/t45)-2.052197293770518d+1*atan(4 2990 3 .4899888641576796d-2/t44)+2.667310007273315d-3*log(1.0d+0 2991 4 *t39*t43)-4.431373767749538d-3*log(1.0d+0*t36*t41) 2992 t47 = 1.0d+0*(1.709920934161365d+0*t46+5.458482358638966d-3* 2993 1 t33+3.6490335179177674d-4*t31+1.688686394038963d-2*t28)-5 2994 2 .458482358638966d-3*t33-3.6490335179177674d-4*t31-1.68868 2995 3 6394038963d-2*t28 2996 t48 = 1/t46 2997 t49 = 5.848223622634643d-1*t24*t47*t48+3.8783294878113006d-2 2998 1 *t17+9.690227711544375d-4*t14+3.10907d-2*t10 2999 t50 = 1/t9 3000 t51 = -2.067834969664667d-1/rhoa**1.3333333333333333d+0 3001 t52 = 1/t2**3 3002 t53 = 1/rhoa**6.666666666666667d-1 3003 t54 = t51-4.8930311001203647d-1*t52*t53 3004 t55 = 1/t6 3005 t56 = 1/rhoa**1.6666666666666666d+0 3006 t57 = -6.203504908994001d-1*t54*t55*t8*t9-2.067834969664667d 3007 1 -1*t50*t56*t8 3008 t58 = 1/t16**2 3009 t59 = 3.784699104639999d+1*t58+1 3010 t60 = 1/t59 3011 t61 = 1/t13 3012 t62 = -1.0d+0*t13*t54*t55*t8-2.625411059665811d-1*t12*t52*t5 3013 1 3*t8 3014 t63 = t51-9.26825237694284d-1*t52*t53 3015 t64 = 1/t18 3016 t65 = -6.203504908994001d-1*t20*t63*t64*t9-2.067834969664667 3017 1 d-1*t20*t50*t56 3018 t66 = 1/t23**2 3019 t67 = 2.238166942360001d+1*t66+1 3020 t68 = 1/t67 3021 t69 = 1/t22 3022 t70 = -1.0d+0*t20*t22*t63*t64-2.625411059665811d-1*t20*t21*t 3023 1 52*t53 3024 t71 = 2.2478670955426108d-3*t19*t69*t70-9.690227711544375d-4 3025 1 *t61*t62*t7-5.011795824473985d-2*t50*t57*t7+6.51976058883 3026 2 6059d-2*t52*t53*t66*t68+2.5058979122369923d-2*t19*t50*t65 3027 3 -6.264085709464389d-2*t52*t53*t58*t60 3028 t72 = 1/t46**2 3029 t73 = t51-1.715968668597574d+0*t52*t53 3030 t74 = 1/t34 3031 t75 = -6.203504908994001d-1*t36*t73*t74*t9-2.067834969664667 3032 1 d-1*t36*t50*t56 3033 t76 = t51-2.641570464738054d+0*t52*t53 3034 t77 = 1/t37 3035 t78 = -6.203504908994001d-1*t39*t76*t77*t9-2.067834969664667 3036 1 d-1*t39*t50*t56 3037 t79 = 1/t44**2 3038 t80 = 2.016000000025997d-3*t79+1 3039 t81 = 1/t80 3040 t82 = 1/t45**2 3041 t83 = 1.3728463899999485d+0*t82+1 3042 t84 = 1/t83 3043 t85 = 1/t41 3044 t86 = -1.0d+0*t36*t41*t73*t74-2.625411059665811d-1*t36*t40*t 3045 1 52*t53 3046 t87 = 1/t43 3047 t88 = -1.0d+0*t39*t43*t76*t77-2.625411059665811d-1*t39*t42*t 3048 1 52*t53 3049 t89 = 2.667310007273315d-3*t38*t87*t88-4.431373767749538d-3* 3050 1 t35*t85*t86+1.9035804775132142d-1*t52*t53*t82*t84-2.41914 3051 2 38009473537d-1*t52*t53*t79*t81+2.5058979122369923d-2*t38* 3052 3 t50*t78-5.011795824473985d-2*t35*t50*t75 3053 t90 = t51-1.4024289527969844d-1*t52*t53 3054 t91 = 1/t25 3055 t92 = -6.203504908994001d-1*t27*t9*t90*t91-2.067834969664667 3056 1 d-1*t27*t50*t56 3057 t93 = 1/t32**2 3058 t94 = 4.4783828277500004d+1*t93+1 3059 t95 = 1/t94 3060 t96 = 1/t30 3061 t97 = -1.0d+0*t27*t30*t90*t91-2.625411059665811d-1*t27*t29*t 3062 1 52*t53 3063 t98 = 1.0d+0*(3.6490335179177674d-4*t26*t96*t97+9.5902478091 3064 1 08334d-3*t52*t53*t93*t95+2.722148880047894d-2*t26*t50*t92 3065 2 +1.709920934161365d+0*t89)-3.6490335179177674d-4*t26*t96* 3066 3 t97-9.590247809108334d-3*t52*t53*t93*t95-2.72214888004789 3067 4 4d-2*t26*t50*t92 3068 t99 = 5.848223622634643d-1*t24*t48*t98-5.848223622634643d-1* 3069 1 t24*t47*t72*t89+5.848223622634643d-1*t47*t48*t71+9.690227 3070 2 711544375d-4*t61*t62*t7+5.011795824473985d-2*t50*t57*t7+6 3071 3 .264085709464389d-2*t52*t53*t58*t60 3072 t100 = 1/t46**3 3073 t101 = t89**2 3074 t102 = 1/t59**2 3075 t103 = 1/t16**5 3076 t104 = 1/rhoa**2.3333333333333334d+0 3077 t105 = 1/t16**3 3078 t106 = 1/rhoa**1.6666666666666669d+0 3079 t107 = t54**2 3080 t108 = 1/t6**2 3081 t109 = 2.7571132928862224d-1/rhoa**2.333333333333333d+0 3082 t110 = 1/t2**5 3083 t111 = 1/rhoa**1.3333333333333336d+0 3084 t112 = 3.262020733413577d-1*t106*t52+2.4465155500601823d-1*t 3085 1 110*t111+t109 3086 t113 = 1/rhoa**2.6666666666666666d+0 3087 t114 = -6.203504908994001d-1*t112*t55*t8*t9+1.24070098179880 3088 1 02d+0*t107*t108*t8*t9+4.135669939329334d-1*t50*t54*t55*t5 3089 2 6*t8+2.7571132928862224d-1*t113*t50*t8 3090 t115 = 1/rhoa**9.999999999999999d-1 3091 t116 = 1/t12**3 3092 t117 = 5.250822119331622d-1*t12*t52*t53*t54*t55*t8-1.0d+0*t1 3093 1 12*t13*t55*t8+1.7502740397772074d-1*t106*t12*t52*t8+2.0d+ 3094 2 0*t107*t108*t13*t8+1.3127055298329054d-1*t110*t111*t12*t8 3095 3 +3.446391616107778d-2*t104*t8 3096 t118 = 1/t94**2 3097 t119 = 1/t32**5 3098 t120 = 1/t32**3 3099 t121 = t90**2 3100 t122 = 1/t25**2 3101 t123 = 9.349526351979897d-2*t106*t52+7.012144763984922d-2*t1 3102 1 10*t111+t109 3103 t124 = 4.135669939329334d-1*t27*t50*t56*t90*t91-6.2035049089 3104 1 94001d-1*t123*t27*t9*t91+1.2407009817988002d+0*t121*t122* 3105 2 t27*t9+2.7571132928862224d-1*t113*t27*t50 3106 t125 = 1/t29**3 3107 t126 = 5.250822119331622d-1*t27*t29*t52*t53*t90*t91-1.0d+0*t 3108 1 123*t27*t30*t91+1.7502740397772074d-1*t106*t27*t29*t52+2. 3109 2 0d+0*t121*t122*t27*t30+1.3127055298329054d-1*t110*t111*t2 3110 3 7*t29+3.446391616107778d-2*t104*t27 3111 t127 = 1/t80**2 3112 t128 = 1/t44**5 3113 t129 = 1/t44**3 3114 t130 = 1/t83**2 3115 t131 = 1/t45**5 3116 t132 = 1/t45**3 3117 t133 = t73**2 3118 t134 = 1/t34**2 3119 t135 = 1.1439791123983827d+0*t106*t52+8.57984334298787d-1*t1 3120 1 10*t111+t109 3121 t136 = -6.203504908994001d-1*t135*t36*t74*t9+1.2407009817988 3122 1 002d+0*t133*t134*t36*t9+4.135669939329334d-1*t36*t50*t56* 3123 2 t73*t74+2.7571132928862224d-1*t113*t36*t50 3124 t137 = t76**2 3125 t138 = 1/t37**2 3126 t139 = 1.761046976492036d+0*t106*t52+1.320785232369027d+0*t1 3127 1 10*t111+t109 3128 t140 = -6.203504908994001d-1*t139*t39*t77*t9+1.2407009817988 3129 1 002d+0*t137*t138*t39*t9+4.135669939329334d-1*t39*t50*t56* 3130 2 t76*t77+2.7571132928862224d-1*t113*t39*t50 3131 t141 = 1/t40**3 3132 t142 = 1/t42**3 3133 t143 = 5.250822119331622d-1*t36*t40*t52*t53*t73*t74-1.0d+0*t 3134 1 135*t36*t41*t74+1.7502740397772074d-1*t106*t36*t40*t52+2. 3135 2 0d+0*t133*t134*t36*t41+1.3127055298329054d-1*t110*t111*t3 3136 3 6*t40+3.446391616107778d-2*t104*t36 3137 t144 = 5.250822119331622d-1*t39*t42*t52*t53*t76*t77-1.0d+0*t 3138 1 139*t39*t43*t77+1.7502740397772074d-1*t106*t39*t42*t52+2. 3139 2 0d+0*t137*t138*t39*t43+1.3127055298329054d-1*t110*t111*t3 3140 3 9*t42+3.446391616107778d-2*t104*t39 3141 t145 = 2.667310007273315d-3*t37*t39*t76*t87*t88+7.0027851926 3142 1 52656d-4*t142*t38*t52*t53*t88+2.667310007273315d-3*t144*t 3143 2 38*t87-4.431373767749538d-3*t34*t36*t73*t85*t86-1.1634177 3144 3 699362593d-3*t141*t35*t52*t53*t86-4.431373767749538d-3*t1 3145 4 43*t35*t85-1.2690536516754763d-1*t106*t52*t82*t84-9.51790 3146 5 2387566071d-2*t110*t111*t82*t84+9.995362477254237d-2*t104 3147 6 *t132*t84+1.6127625339649027d-1*t106*t52*t79*t81+1.209571 3148 7 9004736769d-1*t110*t111*t79*t81-1.270249377985834d-1*t104 3149 8 *t129*t81+2.5058979122369923d-2*t37*t39*t50*t76*t78+8.352 3150 9 993040789976d-3*t115*t38*t50*t78-5.011795824473985d-2*t34 3151 : *t36*t50*t73*t75-1.670598608157995d-2*t115*t35*t50*t75+2. 3152 ; 5058979122369923d-2*t140*t38*t50-5.011795824473985d-2*t13 3153 < 6*t35*t50-1.372209729363942d-1*t104*t130*t131+2.560822746 3154 = 052464d-4*t104*t127*t128 3155 t146 = 1.0d+0*(3.6490335179177674d-4*t25*t27*t90*t96*t97+9.5 3156 1 80212955032547d-5*t125*t26*t52*t53*t97+3.6490335179177674 3157 2 d-4*t126*t26*t96-6.393498539405557d-3*t106*t52*t93*t95-4. 3158 3 795123904554167d-3*t110*t111*t93*t95+5.035668532593766d-3 3159 4 *t104*t120*t95+2.722148880047894d-2*t25*t27*t50*t90*t92+9 3160 5 .073829600159646d-3*t115*t26*t50*t92+2.722148880047894d-2 3161 6 *t124*t26*t50+1.709920934161365d+0*t145-2.255165148260897 3162 7 d-1*t104*t118*t119)-3.6490335179177674d-4*t25*t27*t90*t96 3163 8 *t97-9.580212955032547d-5*t125*t26*t52*t53*t97-3.64903351 3164 9 79177674d-4*t126*t26*t96+6.393498539405557d-3*t106*t52*t9 3165 : 3*t95+4.795123904554167d-3*t110*t111*t93*t95-5.0356685325 3166 ; 93766d-3*t104*t120*t95-2.722148880047894d-2*t25*t27*t50*t 3167 < 90*t92-9.073829600159646d-3*t115*t26*t50*t92-2.7221488800 3168 = 47894d-2*t124*t26*t50+2.255165148260897d-1*t104*t118*t119 3169 t147 = 1/t67**2 3170 t148 = 1/t23**5 3171 t149 = 1/t23**3 3172 t150 = t63**2 3173 t151 = 1/t18**2 3174 t152 = 6.178834917961894d-1*t106*t52+4.63412618847142d-1*t11 3175 1 0*t111+t109 3176 t153 = -6.203504908994001d-1*t152*t20*t64*t9+1.2407009817988 3177 1 002d+0*t150*t151*t20*t9+4.135669939329334d-1*t20*t50*t56* 3178 2 t63*t64+2.7571132928862224d-1*t113*t20*t50 3179 t154 = 1/t21**3 3180 t155 = 5.250822119331622d-1*t20*t21*t52*t53*t63*t64-1.0d+0*t 3181 1 152*t20*t22*t64+1.7502740397772074d-1*t106*t20*t21*t52+2. 3182 2 0d+0*t150*t151*t20*t22+1.3127055298329054d-1*t110*t111*t2 3183 3 0*t21+3.446391616107778d-2*t104*t20 3184 t156 = -9.690227711544375d-4*t54*t6*t61*t62*t8-5.01179582447 3185 1 3985d-2*t50*t54*t57*t6*t8+2.2478670955426108d-3*t18*t20*t 3186 2 63*t69*t70+5.901575133296435d-4*t154*t19*t52*t53*t70-2.54 3187 3 4083100456872d-4*t116*t52*t53*t62*t7-9.690227711544375d-4 3188 4 *t117*t61*t7-1.670598608157995d-2*t115*t50*t57*t7-5.01179 3189 5 5824473985d-2*t114*t50*t7+2.2478670955426108d-3*t155*t19* 3190 6 t69-4.3465070592240396d-2*t106*t52*t66*t68-3.259880294418 3191 7 0294d-2*t110*t111*t66*t68+3.4234103112606934d-2*t104*t149 3192 8 *t68+2.5058979122369923d-2*t18*t20*t50*t63*t65+8.35299304 3193 9 0789976d-3*t115*t19*t50*t65+4.176057139642926d-2*t106*t52 3194 : *t58*t60+3.1320428547321943d-2*t110*t111*t58*t60-3.289159 3195 ; 980064472d-2*t104*t105*t60+2.5058979122369923d-2*t153*t19 3196 < *t50-7.662163788798045d-1*t104*t147*t148+1.24484808315677 3197 = 28d+0*t102*t103*t104 3198 t157 = -1.1696447245269286d+0*t24*t72*t89*t98+1.169644724526 3199 1 9286d+0*t48*t71*t98-1.1696447245269286d+0*t47*t71*t72*t89 3200 2 +9.690227711544375d-4*t54*t6*t61*t62*t8+5.011795824473985 3201 3 d-2*t50*t54*t57*t6*t8-5.848223622634643d-1*t145*t24*t47*t 3202 4 72+2.544083100456872d-4*t116*t52*t53*t62*t7+9.69022771154 3203 5 4375d-4*t117*t61*t7+1.670598608157995d-2*t115*t50*t57*t7+ 3204 6 5.011795824473985d-2*t114*t50*t7-4.176057139642926d-2*t10 3205 7 6*t52*t58*t60-3.1320428547321943d-2*t110*t111*t58*t60+3.2 3206 8 89159980064472d-2*t104*t105*t60+5.848223622634643d-1*t156 3207 9 *t47*t48+5.848223622634643d-1*t146*t24*t48+1.169644724526 3208 : 9286d+0*t100*t101*t24*t47-1.2448480831567728d+0*t102*t103 3209 ; *t104 3210 t158 = 1/rhoa**3.3333333333333337d+0 3211 t159 = 1/t59**3 3212 t160 = 1/t16**8 3213 t161 = 1/rhoa**3.0d+0 3214 t162 = 1/t16**6 3215 t163 = 1/t16**4 3216 t164 = 1/rhoa**2.666666666666667d+0 3217 t165 = 1/t12**4 3218 t166 = 1/t2**7 3219 t167 = 1/rhoa**2.0d+0 3220 t168 = 1/rhoa**1.9999999999999998d+0 3221 t169 = t54**3 3222 t170 = 1/t6**3 3223 t171 = -6.433264350067851d-1/rhoa**3.333333333333333d+0 3224 t172 = -5.436701222355962d-1*t164*t52+t171-2.038762958383485 3225 1 1d-1*t166*t167-4.893031100120365d-1*t104*t110 3226 t173 = 1/rhoa**3.6666666666666664d+0 3227 t174 = -6.203504908994001d-1*t172*t55*t8*t9+3.72210294539640 3228 1 05d+0*t108*t112*t54*t8*t9-3.7221029453964005d+0*t169*t170 3229 2 *t8*t9+6.203504908994001d-1*t112*t50*t55*t56*t8-1.2407009 3230 3 817988002d+0*t107*t108*t50*t56*t8-8.271339878658668d-1*t1 3231 4 13*t50*t54*t55*t8-6.433264350067852d-1*t173*t50*t8 3232 t175 = -5.250822119331622d-1*t106*t12*t52*t54*t55*t8-3.93811 3233 1 65894987163d-1*t110*t111*t12*t54*t55*t8-1.033917484832333 3234 2 5d-1*t104*t54*t55*t8+7.876233178997433d-1*t112*t12*t52*t5 3235 3 3*t55*t8-1.0d+0*t13*t172*t55*t8+6.0d+0*t108*t112*t13*t54* 3236 4 t8-1.5752466357994865d+0*t107*t108*t12*t52*t53*t8-2.91712 3237 5 3399628679d-1*t12*t164*t52*t8-6.0d+0*t13*t169*t170*t8-1.0 3238 6 939212748607545d-1*t12*t166*t167*t8-1.2062370656377223d-1 3239 7 *t158*t8-2.625411059665811d-1*t104*t110*t12*t8 3240 t176 = 1/t94**3 3241 t177 = 1/t32**8 3242 t178 = 1/t32**6 3243 t179 = 1/t32**4 3244 t180 = 1/t29**4 3245 t181 = t90**3 3246 t182 = 1/t25**3 3247 t183 = -1.5582543919966493d-1*t164*t52+t171-5.84345396998743 3248 1 4d-2*t166*t167-1.4024289527969844d-1*t104*t110 3249 t184 = -8.271339878658668d-1*t113*t27*t50*t90*t91-6.20350490 3250 1 8994001d-1*t183*t27*t9*t91+6.203504908994001d-1*t123*t27* 3251 2 t50*t56*t91+3.7221029453964005d+0*t122*t123*t27*t9*t90-3. 3252 3 7221029453964005d+0*t181*t182*t27*t9-1.2407009817988002d+ 3253 4 0*t121*t122*t27*t50*t56-6.433264350067852d-1*t173*t27*t50 3254 t185 = -5.250822119331622d-1*t106*t27*t29*t52*t90*t91-3.9381 3255 1 165894987163d-1*t110*t111*t27*t29*t90*t91-1.0339174848323 3256 2 335d-1*t104*t27*t90*t91+7.876233178997433d-1*t123*t27*t29 3257 3 *t52*t53*t91-1.0d+0*t183*t27*t30*t91+6.0d+0*t122*t123*t27 3258 4 *t30*t90-1.5752466357994865d+0*t121*t122*t27*t29*t52*t53- 3259 5 2.917123399628679d-1*t164*t27*t29*t52-6.0d+0*t181*t182*t2 3260 6 7*t30-1.0939212748607545d-1*t166*t167*t27*t29-2.625411059 3261 7 665811d-1*t104*t110*t27*t29-1.2062370656377223d-1*t158*t2 3262 8 7 3263 t186 = t73**3 3264 t187 = 1/t34**3 3265 t188 = -1.9066318539973046d+0*t164*t52+t171-7.14986945248989 3266 1 1d-1*t166*t167-1.715968668597574d+0*t104*t110 3267 t189 = t76**3 3268 t190 = 1/t37**3 3269 t191 = -2.9350782941533937d+0*t164*t52+t171-1.10065436030752 3270 1 25d+0*t166*t167-2.6415704647380545d+0*t104*t110 3271 t192 = 2.5058979122369923d-2*t38*t50*(-6.203504908994001d-1* 3272 1 t191*t39*t77*t9+3.7221029453964005d+0*t138*t139*t39*t76*t 3273 2 9-3.7221029453964005d+0*t189*t190*t39*t9-8.27133987865866 3274 3 8d-1*t113*t39*t50*t76*t77+6.203504908994001d-1*t139*t39*t 3275 4 50*t56*t77-1.2407009817988002d+0*t137*t138*t39*t50*t56-6. 3276 5 433264350067852d-1*t173*t39*t50)-5.011795824473985d-2*t35 3277 6 *t50*(-6.203504908994001d-1*t188*t36*t74*t9+3.72210294539 3278 7 64005d+0*t134*t135*t36*t73*t9-3.7221029453964005d+0*t186* 3279 8 t187*t36*t9-8.271339878658668d-1*t113*t36*t50*t73*t74+6.2 3280 9 03504908994001d-1*t135*t36*t50*t56*t74-1.2407009817988002 3281 : d+0*t133*t134*t36*t50*t56-6.433264350067852d-1*t173*t36*t 3282 ; 50)+2.667310007273315d-3*t139*t37*t39*t87*t88+1.400557038 3283 < 530531d-3*t142*t37*t39*t52*t53*t76*t88-4.668523461768438d 3284 = -4*t106*t142*t38*t52*t88+2.757778453988139d-4*t104*t38*t8 3285 > 8/t42**4-3.501392596326328d-4*t110*t111*t142*t38*t88+2.66 3286 ? 7310007273315d-3*t38*(-5.250822119331622d-1*t106*t39*t42* 3287 @ t52*t76*t77-3.9381165894987163d-1*t110*t111*t39*t42*t76*t 3288 1 77-1.0339174848323335d-1*t104*t39*t76*t77+7.8762331789974 3289 2 33d-1*t139*t39*t42*t52*t53*t77-1.0d+0*t191*t39*t43*t77+6. 3290 3 0d+0*t138*t139*t39*t43*t76-1.5752466357994865d+0*t137*t13 3291 4 8*t39*t42*t52*t53-2.917123399628679d-1*t164*t39*t42*t52-6 3292 5 .0d+0*t189*t190*t39*t43-1.0939212748607545d-1*t166*t167*t 3293 6 39*t42-2.625411059665811d-1*t104*t110*t39*t42-1.206237065 3294 7 6377223d-1*t158*t39)*t87+5.33462001454663d-3*t144*t37*t39 3295 8 *t76*t87-4.431373767749538d-3*t135*t34*t36*t85*t86-2.3268 3296 9 355398725185d-3*t141*t34*t36*t52*t53*t73*t86+7.7561184662 3297 : 41728d-4*t106*t141*t35*t52*t86-4.5816748203035834d-4*t104 3298 ; *t35*t86/t40**4+5.817088849681296d-4*t110*t111*t141*t35*t 3299 < 86-4.431373767749538d-3*t35*(-5.250822119331622d-1*t106*t 3300 = 36*t40*t52*t73*t74-3.9381165894987163d-1*t110*t111*t36*t4 3301 > 0*t73*t74-1.0339174848323335d-1*t104*t36*t73*t74+7.876233 3302 ? 178997433d-1*t135*t36*t40*t52*t53*t74-1.0d+0*t188*t36*t41 3303 @ *t74+6.0d+0*t134*t135*t36*t41*t73-1.5752466357994865d+0*t 3304 1 133*t134*t36*t40*t52*t53-2.917123399628679d-1*t164*t36*t4 3305 2 0*t52-6.0d+0*t186*t187*t36*t41-1.0939212748607545d-1*t166 3306 3 *t167*t36*t40-2.625411059665811d-1*t104*t110*t36*t40-1.20 3307 4 62370656377223d-1*t158*t36)*t85-8.862747535499076d-3*t143 3308 5 *t34*t36*t73*t85+2.1150894194591274d-1*t164*t52*t82*t84+7 3309 6 .931585322971725d-2*t166*t167*t82*t84+1.9035804775132145d 3310 7 -1*t104*t110*t82*t84+7.872580557945579d-2*t161*t52*t84/t4 3311 8 5**4-3.498376867038983d-1*t132*t158*t84+1.97833457907796d 3312 9 -1*t161*t52/(t45**8*t83**3)-2.6879375566081715d-1*t164*t5 3313 : 2*t79*t81-1.007976583728064d-1*t166*t167*t79*t81-2.419143 3314 ; 800947354d-1*t104*t110*t79*t81-1.0004780296492877d-1*t161 3315 < *t52*t81/t44**4+4.445872822950419d-1*t129*t158*t81-5.4215 3316 = 98446633554d-7*t161*t52/(t44**8*t80**3)+1.670598608157995 3317 > d-2*t115*t37*t39*t50*t76*t78+2.5058979122369923d-2*t139*t 3318 ? 37*t39*t50*t78+2.784331013596658d-3*t168*t38*t50*t78-8.35 3319 @ 2993040789973d-3*t167*t38*t50*t78+5.011795824473985d-2*t1 3320 1 40*t37*t39*t50*t76-3.34119721631599d-2*t115*t34*t36*t50*t 3321 2 73*t75-5.011795824473985d-2*t135*t34*t36*t50*t75-5.568662 3322 3 027193316d-3*t168*t35*t50*t75+1.6705986081579946d-2*t167* 3323 4 t35*t50*t75-1.002359164894797d-1*t136*t34*t36*t50*t73+1.4 3324 5 00557038530531d-3*t142*t144*t38*t52*t53-2.326835539872518 3325 6 5d-3*t141*t143*t35*t52*t53-2.5218302197571857d-1*t130*t16 3326 7 1*t52/t45**6+4.7062486515309376d-4*t127*t161*t52/t44**6+1 3327 8 .670598608157995d-2*t115*t140*t38*t50-3.34119721631599d-2 3328 9 *t115*t136*t35*t50+4.802734052773798d-1*t130*t131*t158-8. 3329 : 962879611183625d-4*t127*t128*t158 3330 t193 = t63**3 3331 t194 = 1/t18**3 3332 t195 = -1.0298058196603158d+0*t164*t52+t171-3.86177182372618 3333 1 33d-1*t166*t167-9.26825237694284d-1*t104*t110 3334 fnc(iq) = 1.0d+0*rhoa*t49*wght+fnc(iq) 3335 Amat(iq,D1_RA) = 1.0d+0*rhoa*t99*wght+1.0d+0*t49*wght+Amat(i 3336 1 q,D1_RA) 3337 Amat2(iq,D2_RA_RA) = 2.0d+0*t99*wght+1.0d+0*rhoa*t157*wght+A 3338 1 mat2(iq,D2_RA_RA) 3339 Amat3(iq,D3_RA_RA_RA) = 1.0d+0*rhoa*(-3.5089341735807855d+0* 3340 1 t71*t72*t89*t98-1.7544670867903928d+0*t145*t24*t72*t98+1. 3341 2 7544670867903928d+0*t156*t48*t98+3.5089341735807855d+0*t1 3342 3 00*t101*t24*t98+5.848223622634643d-1*t24*t48*(1.0d+0*(3.6 3343 4 490335179177674d-4*t123*t25*t27*t96*t97+1.916042591006509 3344 5 3d-4*t125*t25*t27*t52*t53*t90*t97-6.386808636688365d-5*t1 3345 6 06*t125*t26*t52*t97+3.7727995569144196d-5*t104*t180*t26*t 3346 7 97-4.790106477516273d-5*t110*t111*t125*t26*t97+7.29806703 3347 8 5835535d-4*t126*t25*t27*t90*t96+3.6490335179177674d-4*t18 3348 9 5*t26*t96+1.0655830899009261d-2*t164*t52*t93*t95+3.995936 3349 : 587128472d-3*t166*t167*t93*t95+9.590247809108335d-3*t104* 3350 ; t110*t93*t95+3.9662099574848336d-3*t161*t179*t52*t95-1.76 3351 < 24839864078184d-2*t120*t158*t95+1.8147659200319294d-2*t11 3352 = 5*t25*t27*t50*t90*t92+2.722148880047894d-2*t123*t25*t27*t 3353 > 50*t92+3.024609866719882d-3*t168*t26*t50*t92-9.0738296001 3354 ? 59644d-3*t167*t26*t50*t92+5.444297760095788d-2*t124*t25*t 3355 @ 27*t50*t90+1.9160425910065093d-4*t125*t126*t26*t52*t53-4. 3356 1 1445148651319325d-1*t118*t161*t178*t52+1.0606128115063691 3357 2 d+1*t161*t176*t177*t52+2.722148880047894d-2*t184*t26*t50+ 3358 3 1.8147659200319294d-2*t115*t124*t26*t50+1.709920934161365 3359 4 d+0*t192+7.89307801891314d-1*t118*t119*t158)-3.6490335179 3360 5 177674d-4*t123*t25*t27*t96*t97-1.9160425910065093d-4*t125 3361 6 *t25*t27*t52*t53*t90*t97+6.386808636688365d-5*t106*t125*t 3362 7 26*t52*t97-3.7727995569144196d-5*t104*t180*t26*t97+4.7901 3363 8 06477516273d-5*t110*t111*t125*t26*t97-7.298067035835535d- 3364 9 4*t126*t25*t27*t90*t96-3.6490335179177674d-4*t185*t26*t96 3365 : -1.0655830899009261d-2*t164*t52*t93*t95-3.995936587128472 3366 ; d-3*t166*t167*t93*t95-9.590247809108335d-3*t104*t110*t93* 3367 < t95-3.9662099574848336d-3*t161*t179*t52*t95+1.76248398640 3368 = 78184d-2*t120*t158*t95-1.8147659200319294d-2*t115*t25*t27 3369 > *t50*t90*t92-2.722148880047894d-2*t123*t25*t27*t50*t92-3. 3370 ? 024609866719882d-3*t168*t26*t50*t92+9.073829600159644d-3* 3371 @ t167*t26*t50*t92-5.444297760095788d-2*t124*t25*t27*t50*t9 3372 1 0-1.9160425910065093d-4*t125*t126*t26*t52*t53+4.144514865 3373 2 1319325d-1*t118*t161*t178*t52-1.0606128115063691d+1*t161* 3374 3 t176*t177*t52-2.722148880047894d-2*t184*t26*t50-1.8147659 3375 4 200319294d-2*t115*t124*t26*t50-7.89307801891314d-1*t118*t 3376 5 119*t158)+5.848223622634643d-1*t47*t48*(2.505897912236992 3377 6 3d-2*t19*t50*(-6.203504908994001d-1*t195*t20*t64*t9+3.722 3378 7 1029453964005d+0*t151*t152*t20*t63*t9-3.7221029453964005d 3379 8 +0*t193*t194*t20*t9-8.271339878658668d-1*t113*t20*t50*t63 3380 9 *t64+6.203504908994001d-1*t152*t20*t50*t56*t64-1.24070098 3381 : 17988002d+0*t150*t151*t20*t50*t56-6.433264350067852d-1*t1 3382 ; 73*t20*t50)-9.690227711544375d-4*t112*t6*t61*t62*t8-5.088 3383 < 166200913744d-4*t116*t52*t53*t54*t6*t62*t8-1.938045542308 3384 = 875d-3*t117*t54*t6*t61*t8-3.34119721631599d-2*t115*t50*t5 3385 > 4*t57*t6*t8-5.011795824473985d-2*t112*t50*t57*t6*t8-1.002 3386 ? 359164894797d-1*t114*t50*t54*t6*t8+2.2478670955426108d-3* 3387 @ t152*t18*t20*t69*t70+1.1803150266592868d-3*t154*t18*t20*t 3388 1 52*t53*t63*t70-3.934383422197623d-4*t106*t154*t19*t52*t70 3389 2 +2.3241090936607786d-4*t104*t19*t70/t21**4-2.950787566648 3390 3 2175d-4*t110*t111*t154*t19*t70+1.696055400304582d-4*t106* 3391 4 t116*t52*t62*t7-1.0018895862972538d-4*t104*t165*t62*t7+1. 3392 5 272041550228436d-4*t110*t111*t116*t62*t7-9.69022771154437 3393 6 5d-4*t175*t61*t7-5.568662027193316d-3*t168*t50*t57*t7+1.6 3394 7 705986081579946d-2*t167*t50*t57*t7-5.088166200913744d-4*t 3395 8 116*t117*t52*t53*t7-5.011795824473985d-2*t174*t50*t7-3.34 3396 9 119721631599d-2*t114*t115*t50*t7+2.2478670955426108d-3*t1 3397 : 9*(-5.250822119331622d-1*t106*t20*t21*t52*t63*t64-3.93811 3398 ; 65894987163d-1*t110*t111*t20*t21*t63*t64-1.03391748483233 3399 < 35d-1*t104*t20*t63*t64+7.876233178997433d-1*t152*t20*t21* 3400 = t52*t53*t64-1.0d+0*t195*t20*t22*t64+6.0d+0*t151*t152*t20* 3401 > t22*t63-1.5752466357994865d+0*t150*t151*t20*t21*t52*t53-2 3402 ? .917123399628679d-1*t164*t20*t21*t52-6.0d+0*t193*t194*t20 3403 @ *t22-1.0939212748607545d-1*t166*t167*t20*t21-2.6254110596 3404 1 65811d-1*t104*t110*t20*t21-1.2062370656377223d-1*t158*t20 3405 2 )*t69+4.4957341910852217d-3*t155*t18*t20*t63*t69+7.244178 3406 3 432040066d-2*t164*t52*t66*t68+2.716566912015024d-2*t166*t 3407 4 167*t66*t68+6.51976058883606d-2*t104*t110*t66*t68+2.69635 3408 5 778788734d-2*t161*t52*t68/t23**4-1.1981936089412427d-1*t1 3409 6 49*t158*t68+1.8009481522035156d+1*t161*t52/(t23**8*t67**3 3410 7 )+1.670598608157995d-2*t115*t18*t20*t50*t63*t65+2.5058979 3411 8 122369923d-2*t152*t18*t20*t50*t65+2.784331013596658d-3*t1 3412 9 68*t19*t50*t65-8.352993040789973d-3*t167*t19*t50*t65+5.01 3413 : 1795824473985d-2*t153*t18*t20*t50*t63-6.96009523273821d-2 3414 ; *t164*t52*t58*t60-2.610035712276828d-2*t166*t167*t58*t60- 3415 < 6.26408570946439d-2*t104*t110*t58*t60-2.590619096601433d- 3416 = 2*t161*t163*t52*t60+1.1512059930225654d-1*t105*t158*t60+1 3417 > .1803150266592868d-3*t154*t155*t19*t52*t53-1.408143068645 3418 ? 6894d+0*t147*t161*t52/t23**6+2.2877665475865033d+0*t102*t 3419 @ 161*t162*t52-4.947718859586276d+1*t159*t160*t161*t52+1.67 3420 1 0598608157995d-2*t115*t153*t19*t50+2.681757326079316d+0*t 3421 2 147*t148*t158-4.356968291048705d+0*t102*t103*t158)-3.5089 3422 3 341735807855d+0*t24*t47*t89**3/t46**4-1.7544670867903928d 3423 4 +0*t156*t47*t72*t89-1.7544670867903928d+0*t146*t24*t72*t8 3424 5 9+3.5089341735807855d+0*t100*t145*t24*t47*t89+9.690227711 3425 6 544375d-4*t112*t6*t61*t62*t8+5.088166200913744d-4*t116*t5 3426 7 2*t53*t54*t6*t62*t8+1.938045542308875d-3*t117*t54*t6*t61* 3427 8 t8+3.34119721631599d-2*t115*t50*t54*t57*t6*t8+5.011795824 3428 9 473985d-2*t112*t50*t57*t6*t8+1.002359164894797d-1*t114*t5 3429 : 0*t54*t6*t8-1.7544670867903928d+0*t145*t47*t71*t72-5.8482 3430 ; 23622634643d-1*t192*t24*t47*t72+1.7544670867903928d+0*t14 3431 < 6*t48*t71+3.5089341735807855d+0*t100*t101*t47*t71-1.69605 3432 = 5400304582d-4*t106*t116*t52*t62*t7+1.0018895862972538d-4* 3433 > t104*t165*t62*t7-1.272041550228436d-4*t110*t111*t116*t62* 3434 ? t7+9.690227711544375d-4*t175*t61*t7+5.568662027193316d-3* 3435 @ t168*t50*t57*t7-1.6705986081579946d-2*t167*t50*t57*t7+5.0 3436 1 88166200913744d-4*t116*t117*t52*t53*t7+5.011795824473985d 3437 2 -2*t174*t50*t7+3.34119721631599d-2*t114*t115*t50*t7+6.960 3438 3 09523273821d-2*t164*t52*t58*t60+2.610035712276828d-2*t166 3439 4 *t167*t58*t60+6.26408570946439d-2*t104*t110*t58*t60+2.590 3440 5 619096601433d-2*t161*t163*t52*t60-1.1512059930225654d-1*t 3441 6 105*t158*t60-2.2877665475865033d+0*t102*t161*t162*t52+4.9 3442 7 47718859586276d+1*t159*t160*t161*t52+4.356968291048705d+0 3443 8 *t102*t103*t158)*wght+3.0d+0*t157*wght+Amat3(iq,D3_RA_RA_ 3444 9 RA) 3445 elseif (rhoa.le.tol_rho.and.rhob.gt.tol_rho) then 3446 t1 = rhob**3.333333333333333d-1 3447 t2 = t1**5.0d-1 3448 t3 = 1/t2 3449 t4 = 1/t1 3450 t5 = 6.203504908994001d-1*t4 3451 t6 = t5+2.935818660072219d+0*t3+1.29352d+1 3452 t7 = abs(t6) 3453 t8 = 1/t7 3454 t9 = abs(t4) 3455 t10 = log(6.203504908994001d-1*t8*t9) 3456 t11 = 7.876233178997433d-1*t3 3457 t12 = t11+1.0498d-1 3458 t13 = t12**2 3459 t14 = log(1.0d+0*t13*t8) 3460 t15 = 1.5752466357994865d+0*t3 3461 t16 = t15+3.72744d+0 3462 t17 = atan(6.15199081975908d+0/t16) 3463 t18 = t5+5.560951426165704d+0*t3+1.8057800000000002d+1 3464 t19 = abs(t18) 3465 t20 = 1/t19 3466 t21 = t11+3.25d-1 3467 t22 = t21**2 3468 t23 = t15+7.06042d+0 3469 t24 = 1.554535d-2*log(6.203504908994001d-1*t20*t9)+5.2491393 3470 1 16978092d-2*atan(4.7309269095601136d+0/t23)+2.24786709554 3471 2 26108d-3*log(1.0d+0*t20*t22)-3.8783294878113006d-2*t17-9. 3472 3 690227711544375d-4*t14-3.10907d-2*t10 3473 t25 = t5+8.414573716781907d-1*t3+1.14813d+1 3474 t26 = abs(t25) 3475 t27 = 1/t26 3476 t28 = log(6.203504908994001d-1*t27*t9) 3477 t29 = t11+2.28344d-1 3478 t30 = t29**2 3479 t31 = log(1.0d+0*t27*t30) 3480 t32 = t15+1.0683499999999999d+0 3481 t33 = atan(6.692072046645942d+0/t32) 3482 t34 = t5+1.0295812011585444d+1*t3+4.2719799999999997d+1 3483 t35 = abs(t34) 3484 t36 = 1/t35 3485 t37 = t5+1.5849422788428325d+1*t3+1.01578d+2 3486 t38 = abs(t37) 3487 t39 = 1/t38 3488 t40 = t11+4.09286d-1 3489 t41 = t40**2 3490 t42 = t11+7.43294d-1 3491 t43 = t42**2 3492 t44 = t15+1.3072d+1 3493 t45 = t15+2.0123100000000002d+1 3494 t46 = 1.554535d-2*log(6.203504908994001d-1*t39*t9)-3.10907d- 3495 1 2*log(6.203504908994001d-1*t36*t9)+6.188180297906176d-1*a 3496 2 tan(1.171685277708971d+0/t45)-2.052197293770518d+1*atan(4 3497 3 .4899888641576796d-2/t44)+2.667310007273315d-3*log(1.0d+0 3498 4 *t39*t43)-4.431373767749538d-3*log(1.0d+0*t36*t41) 3499 t47 = 1.0d+0*(1.709920934161365d+0*t46+5.458482358638966d-3* 3500 1 t33+3.6490335179177674d-4*t31+1.688686394038963d-2*t28)-5 3501 2 .458482358638966d-3*t33-3.6490335179177674d-4*t31-1.68868 3502 3 6394038963d-2*t28 3503 t48 = 1/t46 3504 t49 = 5.848223622634643d-1*t24*t47*t48+3.8783294878113006d-2 3505 1 *t17+9.690227711544375d-4*t14+3.10907d-2*t10 3506 t50 = 1/t9 3507 t51 = -2.067834969664667d-1/rhob**1.3333333333333333d+0 3508 t52 = 1/t2**3 3509 t53 = 1/rhob**6.666666666666667d-1 3510 t54 = t51-4.8930311001203647d-1*t52*t53 3511 t55 = 1/t6 3512 t56 = 1/rhob**1.6666666666666666d+0 3513 t57 = -6.203504908994001d-1*t54*t55*t8*t9-2.067834969664667d 3514 1 -1*t50*t56*t8 3515 t58 = 1/t16**2 3516 t59 = 3.784699104639999d+1*t58+1 3517 t60 = 1/t59 3518 t61 = 1/t13 3519 t62 = -1.0d+0*t13*t54*t55*t8-2.625411059665811d-1*t12*t52*t5 3520 1 3*t8 3521 t63 = t51-9.26825237694284d-1*t52*t53 3522 t64 = 1/t18 3523 t65 = -6.203504908994001d-1*t20*t63*t64*t9-2.067834969664667 3524 1 d-1*t20*t50*t56 3525 t66 = 1/t23**2 3526 t67 = 2.238166942360001d+1*t66+1 3527 t68 = 1/t67 3528 t69 = 1/t22 3529 t70 = -1.0d+0*t20*t22*t63*t64-2.625411059665811d-1*t20*t21*t 3530 1 52*t53 3531 t71 = 2.2478670955426108d-3*t19*t69*t70-9.690227711544375d-4 3532 1 *t61*t62*t7-5.011795824473985d-2*t50*t57*t7+6.51976058883 3533 2 6059d-2*t52*t53*t66*t68+2.5058979122369923d-2*t19*t50*t65 3534 3 -6.264085709464389d-2*t52*t53*t58*t60 3535 t72 = 1/t46**2 3536 t73 = t51-1.715968668597574d+0*t52*t53 3537 t74 = 1/t34 3538 t75 = -6.203504908994001d-1*t36*t73*t74*t9-2.067834969664667 3539 1 d-1*t36*t50*t56 3540 t76 = t51-2.641570464738054d+0*t52*t53 3541 t77 = 1/t37 3542 t78 = -6.203504908994001d-1*t39*t76*t77*t9-2.067834969664667 3543 1 d-1*t39*t50*t56 3544 t79 = 1/t44**2 3545 t80 = 2.016000000025997d-3*t79+1 3546 t81 = 1/t80 3547 t82 = 1/t45**2 3548 t83 = 1.3728463899999485d+0*t82+1 3549 t84 = 1/t83 3550 t85 = 1/t41 3551 t86 = -1.0d+0*t36*t41*t73*t74-2.625411059665811d-1*t36*t40*t 3552 1 52*t53 3553 t87 = 1/t43 3554 t88 = -1.0d+0*t39*t43*t76*t77-2.625411059665811d-1*t39*t42*t 3555 1 52*t53 3556 t89 = 2.667310007273315d-3*t38*t87*t88-4.431373767749538d-3* 3557 1 t35*t85*t86+1.9035804775132142d-1*t52*t53*t82*t84-2.41914 3558 2 38009473537d-1*t52*t53*t79*t81+2.5058979122369923d-2*t38* 3559 3 t50*t78-5.011795824473985d-2*t35*t50*t75 3560 t90 = t51-1.4024289527969844d-1*t52*t53 3561 t91 = 1/t25 3562 t92 = -6.203504908994001d-1*t27*t9*t90*t91-2.067834969664667 3563 1 d-1*t27*t50*t56 3564 t93 = 1/t32**2 3565 t94 = 4.4783828277500004d+1*t93+1 3566 t95 = 1/t94 3567 t96 = 1/t30 3568 t97 = -1.0d+0*t27*t30*t90*t91-2.625411059665811d-1*t27*t29*t 3569 1 52*t53 3570 t98 = 1.0d+0*(3.6490335179177674d-4*t26*t96*t97+9.5902478091 3571 1 08334d-3*t52*t53*t93*t95+2.722148880047894d-2*t26*t50*t92 3572 2 +1.709920934161365d+0*t89)-3.6490335179177674d-4*t26*t96* 3573 3 t97-9.590247809108334d-3*t52*t53*t93*t95-2.72214888004789 3574 4 4d-2*t26*t50*t92 3575 t99 = 5.848223622634643d-1*t24*t48*t98-5.848223622634643d-1* 3576 1 t24*t47*t72*t89+5.848223622634643d-1*t47*t48*t71+9.690227 3577 2 711544375d-4*t61*t62*t7+5.011795824473985d-2*t50*t57*t7+6 3578 3 .264085709464389d-2*t52*t53*t58*t60 3579 t100 = 1/t46**3 3580 t101 = t89**2 3581 t102 = 1/t59**2 3582 t103 = 1/t16**5 3583 t104 = 1/rhob**2.3333333333333334d+0 3584 t105 = 1/t16**3 3585 t106 = 1/rhob**1.6666666666666669d+0 3586 t107 = t54**2 3587 t108 = 1/t6**2 3588 t109 = 2.7571132928862224d-1/rhob**2.333333333333333d+0 3589 t110 = 1/t2**5 3590 t111 = 1/rhob**1.3333333333333336d+0 3591 t112 = 3.262020733413577d-1*t106*t52+2.4465155500601823d-1*t 3592 1 110*t111+t109 3593 t113 = 1/rhob**2.6666666666666666d+0 3594 t114 = -6.203504908994001d-1*t112*t55*t8*t9+1.24070098179880 3595 1 02d+0*t107*t108*t8*t9+4.135669939329334d-1*t50*t54*t55*t5 3596 2 6*t8+2.7571132928862224d-1*t113*t50*t8 3597 t115 = 1/rhob**9.999999999999999d-1 3598 t116 = 1/t12**3 3599 t117 = 5.250822119331622d-1*t12*t52*t53*t54*t55*t8-1.0d+0*t1 3600 1 12*t13*t55*t8+1.7502740397772074d-1*t106*t12*t52*t8+2.0d+ 3601 2 0*t107*t108*t13*t8+1.3127055298329054d-1*t110*t111*t12*t8 3602 3 +3.446391616107778d-2*t104*t8 3603 t118 = 1/t94**2 3604 t119 = 1/t32**5 3605 t120 = 1/t32**3 3606 t121 = t90**2 3607 t122 = 1/t25**2 3608 t123 = 9.349526351979897d-2*t106*t52+7.012144763984922d-2*t1 3609 1 10*t111+t109 3610 t124 = 4.135669939329334d-1*t27*t50*t56*t90*t91-6.2035049089 3611 1 94001d-1*t123*t27*t9*t91+1.2407009817988002d+0*t121*t122* 3612 2 t27*t9+2.7571132928862224d-1*t113*t27*t50 3613 t125 = 1/t29**3 3614 t126 = 5.250822119331622d-1*t27*t29*t52*t53*t90*t91-1.0d+0*t 3615 1 123*t27*t30*t91+1.7502740397772074d-1*t106*t27*t29*t52+2. 3616 2 0d+0*t121*t122*t27*t30+1.3127055298329054d-1*t110*t111*t2 3617 3 7*t29+3.446391616107778d-2*t104*t27 3618 t127 = 1/t80**2 3619 t128 = 1/t44**5 3620 t129 = 1/t44**3 3621 t130 = 1/t83**2 3622 t131 = 1/t45**5 3623 t132 = 1/t45**3 3624 t133 = t73**2 3625 t134 = 1/t34**2 3626 t135 = 1.1439791123983827d+0*t106*t52+8.57984334298787d-1*t1 3627 1 10*t111+t109 3628 t136 = -6.203504908994001d-1*t135*t36*t74*t9+1.2407009817988 3629 1 002d+0*t133*t134*t36*t9+4.135669939329334d-1*t36*t50*t56* 3630 2 t73*t74+2.7571132928862224d-1*t113*t36*t50 3631 t137 = t76**2 3632 t138 = 1/t37**2 3633 t139 = 1.761046976492036d+0*t106*t52+1.320785232369027d+0*t1 3634 1 10*t111+t109 3635 t140 = -6.203504908994001d-1*t139*t39*t77*t9+1.2407009817988 3636 1 002d+0*t137*t138*t39*t9+4.135669939329334d-1*t39*t50*t56* 3637 2 t76*t77+2.7571132928862224d-1*t113*t39*t50 3638 t141 = 1/t40**3 3639 t142 = 1/t42**3 3640 t143 = 5.250822119331622d-1*t36*t40*t52*t53*t73*t74-1.0d+0*t 3641 1 135*t36*t41*t74+1.7502740397772074d-1*t106*t36*t40*t52+2. 3642 2 0d+0*t133*t134*t36*t41+1.3127055298329054d-1*t110*t111*t3 3643 3 6*t40+3.446391616107778d-2*t104*t36 3644 t144 = 5.250822119331622d-1*t39*t42*t52*t53*t76*t77-1.0d+0*t 3645 1 139*t39*t43*t77+1.7502740397772074d-1*t106*t39*t42*t52+2. 3646 2 0d+0*t137*t138*t39*t43+1.3127055298329054d-1*t110*t111*t3 3647 3 9*t42+3.446391616107778d-2*t104*t39 3648 t145 = 2.667310007273315d-3*t37*t39*t76*t87*t88+7.0027851926 3649 1 52656d-4*t142*t38*t52*t53*t88+2.667310007273315d-3*t144*t 3650 2 38*t87-4.431373767749538d-3*t34*t36*t73*t85*t86-1.1634177 3651 3 699362593d-3*t141*t35*t52*t53*t86-4.431373767749538d-3*t1 3652 4 43*t35*t85-1.2690536516754763d-1*t106*t52*t82*t84-9.51790 3653 5 2387566071d-2*t110*t111*t82*t84+9.995362477254237d-2*t104 3654 6 *t132*t84+1.6127625339649027d-1*t106*t52*t79*t81+1.209571 3655 7 9004736769d-1*t110*t111*t79*t81-1.270249377985834d-1*t104 3656 8 *t129*t81+2.5058979122369923d-2*t37*t39*t50*t76*t78+8.352 3657 9 993040789976d-3*t115*t38*t50*t78-5.011795824473985d-2*t34 3658 : *t36*t50*t73*t75-1.670598608157995d-2*t115*t35*t50*t75+2. 3659 ; 5058979122369923d-2*t140*t38*t50-5.011795824473985d-2*t13 3660 < 6*t35*t50-1.372209729363942d-1*t104*t130*t131+2.560822746 3661 = 052464d-4*t104*t127*t128 3662 t146 = 1.0d+0*(3.6490335179177674d-4*t25*t27*t90*t96*t97+9.5 3663 1 80212955032547d-5*t125*t26*t52*t53*t97+3.6490335179177674 3664 2 d-4*t126*t26*t96-6.393498539405557d-3*t106*t52*t93*t95-4. 3665 3 795123904554167d-3*t110*t111*t93*t95+5.035668532593766d-3 3666 4 *t104*t120*t95+2.722148880047894d-2*t25*t27*t50*t90*t92+9 3667 5 .073829600159646d-3*t115*t26*t50*t92+2.722148880047894d-2 3668 6 *t124*t26*t50+1.709920934161365d+0*t145-2.255165148260897 3669 7 d-1*t104*t118*t119)-3.6490335179177674d-4*t25*t27*t90*t96 3670 8 *t97-9.580212955032547d-5*t125*t26*t52*t53*t97-3.64903351 3671 9 79177674d-4*t126*t26*t96+6.393498539405557d-3*t106*t52*t9 3672 : 3*t95+4.795123904554167d-3*t110*t111*t93*t95-5.0356685325 3673 ; 93766d-3*t104*t120*t95-2.722148880047894d-2*t25*t27*t50*t 3674 < 90*t92-9.073829600159646d-3*t115*t26*t50*t92-2.7221488800 3675 = 47894d-2*t124*t26*t50+2.255165148260897d-1*t104*t118*t119 3676 t147 = 1/t67**2 3677 t148 = 1/t23**5 3678 t149 = 1/t23**3 3679 t150 = t63**2 3680 t151 = 1/t18**2 3681 t152 = 6.178834917961894d-1*t106*t52+4.63412618847142d-1*t11 3682 1 0*t111+t109 3683 t153 = -6.203504908994001d-1*t152*t20*t64*t9+1.2407009817988 3684 1 002d+0*t150*t151*t20*t9+4.135669939329334d-1*t20*t50*t56* 3685 2 t63*t64+2.7571132928862224d-1*t113*t20*t50 3686 t154 = 1/t21**3 3687 t155 = 5.250822119331622d-1*t20*t21*t52*t53*t63*t64-1.0d+0*t 3688 1 152*t20*t22*t64+1.7502740397772074d-1*t106*t20*t21*t52+2. 3689 2 0d+0*t150*t151*t20*t22+1.3127055298329054d-1*t110*t111*t2 3690 3 0*t21+3.446391616107778d-2*t104*t20 3691 t156 = -9.690227711544375d-4*t54*t6*t61*t62*t8-5.01179582447 3692 1 3985d-2*t50*t54*t57*t6*t8+2.2478670955426108d-3*t18*t20*t 3693 2 63*t69*t70+5.901575133296435d-4*t154*t19*t52*t53*t70-2.54 3694 3 4083100456872d-4*t116*t52*t53*t62*t7-9.690227711544375d-4 3695 4 *t117*t61*t7-1.670598608157995d-2*t115*t50*t57*t7-5.01179 3696 5 5824473985d-2*t114*t50*t7+2.2478670955426108d-3*t155*t19* 3697 6 t69-4.3465070592240396d-2*t106*t52*t66*t68-3.259880294418 3698 7 0294d-2*t110*t111*t66*t68+3.4234103112606934d-2*t104*t149 3699 8 *t68+2.5058979122369923d-2*t18*t20*t50*t63*t65+8.35299304 3700 9 0789976d-3*t115*t19*t50*t65+4.176057139642926d-2*t106*t52 3701 : *t58*t60+3.1320428547321943d-2*t110*t111*t58*t60-3.289159 3702 ; 980064472d-2*t104*t105*t60+2.5058979122369923d-2*t153*t19 3703 < *t50-7.662163788798045d-1*t104*t147*t148+1.24484808315677 3704 = 28d+0*t102*t103*t104 3705 t157 = -1.1696447245269286d+0*t24*t72*t89*t98+1.169644724526 3706 1 9286d+0*t48*t71*t98-1.1696447245269286d+0*t47*t71*t72*t89 3707 2 +9.690227711544375d-4*t54*t6*t61*t62*t8+5.011795824473985 3708 3 d-2*t50*t54*t57*t6*t8-5.848223622634643d-1*t145*t24*t47*t 3709 4 72+2.544083100456872d-4*t116*t52*t53*t62*t7+9.69022771154 3710 5 4375d-4*t117*t61*t7+1.670598608157995d-2*t115*t50*t57*t7+ 3711 6 5.011795824473985d-2*t114*t50*t7-4.176057139642926d-2*t10 3712 7 6*t52*t58*t60-3.1320428547321943d-2*t110*t111*t58*t60+3.2 3713 8 89159980064472d-2*t104*t105*t60+5.848223622634643d-1*t156 3714 9 *t47*t48+5.848223622634643d-1*t146*t24*t48+1.169644724526 3715 : 9286d+0*t100*t101*t24*t47-1.2448480831567728d+0*t102*t103 3716 ; *t104 3717 t158 = 1/rhob**3.3333333333333337d+0 3718 t159 = 1/t59**3 3719 t160 = 1/t16**8 3720 t161 = 1/rhob**3.0d+0 3721 t162 = 1/t16**6 3722 t163 = 1/t16**4 3723 t164 = 1/rhob**2.666666666666667d+0 3724 t165 = 1/t12**4 3725 t166 = 1/t2**7 3726 t167 = 1/rhob**2.0d+0 3727 t168 = 1/rhob**1.9999999999999998d+0 3728 t169 = t54**3 3729 t170 = 1/t6**3 3730 t171 = -6.433264350067851d-1/rhob**3.333333333333333d+0 3731 t172 = -5.436701222355962d-1*t164*t52+t171-2.038762958383485 3732 1 1d-1*t166*t167-4.893031100120365d-1*t104*t110 3733 t173 = 1/rhob**3.6666666666666664d+0 3734 t174 = -6.203504908994001d-1*t172*t55*t8*t9+3.72210294539640 3735 1 05d+0*t108*t112*t54*t8*t9-3.7221029453964005d+0*t169*t170 3736 2 *t8*t9+6.203504908994001d-1*t112*t50*t55*t56*t8-1.2407009 3737 3 817988002d+0*t107*t108*t50*t56*t8-8.271339878658668d-1*t1 3738 4 13*t50*t54*t55*t8-6.433264350067852d-1*t173*t50*t8 3739 t175 = -5.250822119331622d-1*t106*t12*t52*t54*t55*t8-3.93811 3740 1 65894987163d-1*t110*t111*t12*t54*t55*t8-1.033917484832333 3741 2 5d-1*t104*t54*t55*t8+7.876233178997433d-1*t112*t12*t52*t5 3742 3 3*t55*t8-1.0d+0*t13*t172*t55*t8+6.0d+0*t108*t112*t13*t54* 3743 4 t8-1.5752466357994865d+0*t107*t108*t12*t52*t53*t8-2.91712 3744 5 3399628679d-1*t12*t164*t52*t8-6.0d+0*t13*t169*t170*t8-1.0 3745 6 939212748607545d-1*t12*t166*t167*t8-1.2062370656377223d-1 3746 7 *t158*t8-2.625411059665811d-1*t104*t110*t12*t8 3747 t176 = 1/t94**3 3748 t177 = 1/t32**8 3749 t178 = 1/t32**6 3750 t179 = 1/t32**4 3751 t180 = 1/t29**4 3752 t181 = t90**3 3753 t182 = 1/t25**3 3754 t183 = -1.5582543919966493d-1*t164*t52+t171-5.84345396998743 3755 1 4d-2*t166*t167-1.4024289527969844d-1*t104*t110 3756 t184 = -8.271339878658668d-1*t113*t27*t50*t90*t91-6.20350490 3757 1 8994001d-1*t183*t27*t9*t91+6.203504908994001d-1*t123*t27* 3758 2 t50*t56*t91+3.7221029453964005d+0*t122*t123*t27*t9*t90-3. 3759 3 7221029453964005d+0*t181*t182*t27*t9-1.2407009817988002d+ 3760 4 0*t121*t122*t27*t50*t56-6.433264350067852d-1*t173*t27*t50 3761 t185 = -5.250822119331622d-1*t106*t27*t29*t52*t90*t91-3.9381 3762 1 165894987163d-1*t110*t111*t27*t29*t90*t91-1.0339174848323 3763 2 335d-1*t104*t27*t90*t91+7.876233178997433d-1*t123*t27*t29 3764 3 *t52*t53*t91-1.0d+0*t183*t27*t30*t91+6.0d+0*t122*t123*t27 3765 4 *t30*t90-1.5752466357994865d+0*t121*t122*t27*t29*t52*t53- 3766 5 2.917123399628679d-1*t164*t27*t29*t52-6.0d+0*t181*t182*t2 3767 6 7*t30-1.0939212748607545d-1*t166*t167*t27*t29-2.625411059 3768 7 665811d-1*t104*t110*t27*t29-1.2062370656377223d-1*t158*t2 3769 8 7 3770 t186 = t73**3 3771 t187 = 1/t34**3 3772 t188 = -1.9066318539973046d+0*t164*t52+t171-7.14986945248989 3773 1 1d-1*t166*t167-1.715968668597574d+0*t104*t110 3774 t189 = t76**3 3775 t190 = 1/t37**3 3776 t191 = -2.9350782941533937d+0*t164*t52+t171-1.10065436030752 3777 1 25d+0*t166*t167-2.6415704647380545d+0*t104*t110 3778 t192 = 2.5058979122369923d-2*t38*t50*(-6.203504908994001d-1* 3779 1 t191*t39*t77*t9+3.7221029453964005d+0*t138*t139*t39*t76*t 3780 2 9-3.7221029453964005d+0*t189*t190*t39*t9-8.27133987865866 3781 3 8d-1*t113*t39*t50*t76*t77+6.203504908994001d-1*t139*t39*t 3782 4 50*t56*t77-1.2407009817988002d+0*t137*t138*t39*t50*t56-6. 3783 5 433264350067852d-1*t173*t39*t50)-5.011795824473985d-2*t35 3784 6 *t50*(-6.203504908994001d-1*t188*t36*t74*t9+3.72210294539 3785 7 64005d+0*t134*t135*t36*t73*t9-3.7221029453964005d+0*t186* 3786 8 t187*t36*t9-8.271339878658668d-1*t113*t36*t50*t73*t74+6.2 3787 9 03504908994001d-1*t135*t36*t50*t56*t74-1.2407009817988002 3788 : d+0*t133*t134*t36*t50*t56-6.433264350067852d-1*t173*t36*t 3789 ; 50)+2.667310007273315d-3*t139*t37*t39*t87*t88+1.400557038 3790 < 530531d-3*t142*t37*t39*t52*t53*t76*t88-4.668523461768438d 3791 = -4*t106*t142*t38*t52*t88+2.757778453988139d-4*t104*t38*t8 3792 > 8/t42**4-3.501392596326328d-4*t110*t111*t142*t38*t88+2.66 3793 ? 7310007273315d-3*t38*(-5.250822119331622d-1*t106*t39*t42* 3794 @ t52*t76*t77-3.9381165894987163d-1*t110*t111*t39*t42*t76*t 3795 1 77-1.0339174848323335d-1*t104*t39*t76*t77+7.8762331789974 3796 2 33d-1*t139*t39*t42*t52*t53*t77-1.0d+0*t191*t39*t43*t77+6. 3797 3 0d+0*t138*t139*t39*t43*t76-1.5752466357994865d+0*t137*t13 3798 4 8*t39*t42*t52*t53-2.917123399628679d-1*t164*t39*t42*t52-6 3799 5 .0d+0*t189*t190*t39*t43-1.0939212748607545d-1*t166*t167*t 3800 6 39*t42-2.625411059665811d-1*t104*t110*t39*t42-1.206237065 3801 7 6377223d-1*t158*t39)*t87+5.33462001454663d-3*t144*t37*t39 3802 8 *t76*t87-4.431373767749538d-3*t135*t34*t36*t85*t86-2.3268 3803 9 355398725185d-3*t141*t34*t36*t52*t53*t73*t86+7.7561184662 3804 : 41728d-4*t106*t141*t35*t52*t86-4.5816748203035834d-4*t104 3805 ; *t35*t86/t40**4+5.817088849681296d-4*t110*t111*t141*t35*t 3806 < 86-4.431373767749538d-3*t35*(-5.250822119331622d-1*t106*t 3807 = 36*t40*t52*t73*t74-3.9381165894987163d-1*t110*t111*t36*t4 3808 > 0*t73*t74-1.0339174848323335d-1*t104*t36*t73*t74+7.876233 3809 ? 178997433d-1*t135*t36*t40*t52*t53*t74-1.0d+0*t188*t36*t41 3810 @ *t74+6.0d+0*t134*t135*t36*t41*t73-1.5752466357994865d+0*t 3811 1 133*t134*t36*t40*t52*t53-2.917123399628679d-1*t164*t36*t4 3812 2 0*t52-6.0d+0*t186*t187*t36*t41-1.0939212748607545d-1*t166 3813 3 *t167*t36*t40-2.625411059665811d-1*t104*t110*t36*t40-1.20 3814 4 62370656377223d-1*t158*t36)*t85-8.862747535499076d-3*t143 3815 5 *t34*t36*t73*t85+2.1150894194591274d-1*t164*t52*t82*t84+7 3816 6 .931585322971725d-2*t166*t167*t82*t84+1.9035804775132145d 3817 7 -1*t104*t110*t82*t84+7.872580557945579d-2*t161*t52*t84/t4 3818 8 5**4-3.498376867038983d-1*t132*t158*t84+1.97833457907796d 3819 9 -1*t161*t52/(t45**8*t83**3)-2.6879375566081715d-1*t164*t5 3820 : 2*t79*t81-1.007976583728064d-1*t166*t167*t79*t81-2.419143 3821 ; 800947354d-1*t104*t110*t79*t81-1.0004780296492877d-1*t161 3822 < *t52*t81/t44**4+4.445872822950419d-1*t129*t158*t81-5.4215 3823 = 98446633554d-7*t161*t52/(t44**8*t80**3)+1.670598608157995 3824 > d-2*t115*t37*t39*t50*t76*t78+2.5058979122369923d-2*t139*t 3825 ? 37*t39*t50*t78+2.784331013596658d-3*t168*t38*t50*t78-8.35 3826 @ 2993040789973d-3*t167*t38*t50*t78+5.011795824473985d-2*t1 3827 1 40*t37*t39*t50*t76-3.34119721631599d-2*t115*t34*t36*t50*t 3828 2 73*t75-5.011795824473985d-2*t135*t34*t36*t50*t75-5.568662 3829 3 027193316d-3*t168*t35*t50*t75+1.6705986081579946d-2*t167* 3830 4 t35*t50*t75-1.002359164894797d-1*t136*t34*t36*t50*t73+1.4 3831 5 00557038530531d-3*t142*t144*t38*t52*t53-2.326835539872518 3832 6 5d-3*t141*t143*t35*t52*t53-2.5218302197571857d-1*t130*t16 3833 7 1*t52/t45**6+4.7062486515309376d-4*t127*t161*t52/t44**6+1 3834 8 .670598608157995d-2*t115*t140*t38*t50-3.34119721631599d-2 3835 9 *t115*t136*t35*t50+4.802734052773798d-1*t130*t131*t158-8. 3836 : 962879611183625d-4*t127*t128*t158 3837 t193 = t63**3 3838 t194 = 1/t18**3 3839 t195 = -1.0298058196603158d+0*t164*t52+t171-3.86177182372618 3840 1 33d-1*t166*t167-9.26825237694284d-1*t104*t110 3841 fnc(iq) = 1.0d+0*rhob*t49*wght+fnc(iq) 3842 Amat(iq,D1_RB) = 1.0d+0*rhob*t99*wght+1.0d+0*t49*wght+Amat(i 3843 1 q,D1_RB) 3844 Amat2(iq,D2_RB_RB) = 2.0d+0*t99*wght+1.0d+0*rhob*t157*wght+A 3845 1 mat2(iq,D2_RB_RB) 3846 Amat3(iq,D3_RB_RB_RB) = 1.0d+0*rhob*(-3.5089341735807855d+0* 3847 1 t71*t72*t89*t98-1.7544670867903928d+0*t145*t24*t72*t98+1. 3848 2 7544670867903928d+0*t156*t48*t98+3.5089341735807855d+0*t1 3849 3 00*t101*t24*t98+5.848223622634643d-1*t24*t48*(1.0d+0*(3.6 3850 4 490335179177674d-4*t123*t25*t27*t96*t97+1.916042591006509 3851 5 3d-4*t125*t25*t27*t52*t53*t90*t97-6.386808636688365d-5*t1 3852 6 06*t125*t26*t52*t97+3.7727995569144196d-5*t104*t180*t26*t 3853 7 97-4.790106477516273d-5*t110*t111*t125*t26*t97+7.29806703 3854 8 5835535d-4*t126*t25*t27*t90*t96+3.6490335179177674d-4*t18 3855 9 5*t26*t96+1.0655830899009261d-2*t164*t52*t93*t95+3.995936 3856 : 587128472d-3*t166*t167*t93*t95+9.590247809108335d-3*t104* 3857 ; t110*t93*t95+3.9662099574848336d-3*t161*t179*t52*t95-1.76 3858 < 24839864078184d-2*t120*t158*t95+1.8147659200319294d-2*t11 3859 = 5*t25*t27*t50*t90*t92+2.722148880047894d-2*t123*t25*t27*t 3860 > 50*t92+3.024609866719882d-3*t168*t26*t50*t92-9.0738296001 3861 ? 59644d-3*t167*t26*t50*t92+5.444297760095788d-2*t124*t25*t 3862 @ 27*t50*t90+1.9160425910065093d-4*t125*t126*t26*t52*t53-4. 3863 1 1445148651319325d-1*t118*t161*t178*t52+1.0606128115063691 3864 2 d+1*t161*t176*t177*t52+2.722148880047894d-2*t184*t26*t50+ 3865 3 1.8147659200319294d-2*t115*t124*t26*t50+1.709920934161365 3866 4 d+0*t192+7.89307801891314d-1*t118*t119*t158)-3.6490335179 3867 5 177674d-4*t123*t25*t27*t96*t97-1.9160425910065093d-4*t125 3868 6 *t25*t27*t52*t53*t90*t97+6.386808636688365d-5*t106*t125*t 3869 7 26*t52*t97-3.7727995569144196d-5*t104*t180*t26*t97+4.7901 3870 8 06477516273d-5*t110*t111*t125*t26*t97-7.298067035835535d- 3871 9 4*t126*t25*t27*t90*t96-3.6490335179177674d-4*t185*t26*t96 3872 : -1.0655830899009261d-2*t164*t52*t93*t95-3.995936587128472 3873 ; d-3*t166*t167*t93*t95-9.590247809108335d-3*t104*t110*t93* 3874 < t95-3.9662099574848336d-3*t161*t179*t52*t95+1.76248398640 3875 = 78184d-2*t120*t158*t95-1.8147659200319294d-2*t115*t25*t27 3876 > *t50*t90*t92-2.722148880047894d-2*t123*t25*t27*t50*t92-3. 3877 ? 024609866719882d-3*t168*t26*t50*t92+9.073829600159644d-3* 3878 @ t167*t26*t50*t92-5.444297760095788d-2*t124*t25*t27*t50*t9 3879 1 0-1.9160425910065093d-4*t125*t126*t26*t52*t53+4.144514865 3880 2 1319325d-1*t118*t161*t178*t52-1.0606128115063691d+1*t161* 3881 3 t176*t177*t52-2.722148880047894d-2*t184*t26*t50-1.8147659 3882 4 200319294d-2*t115*t124*t26*t50-7.89307801891314d-1*t118*t 3883 5 119*t158)+5.848223622634643d-1*t47*t48*(2.505897912236992 3884 6 3d-2*t19*t50*(-6.203504908994001d-1*t195*t20*t64*t9+3.722 3885 7 1029453964005d+0*t151*t152*t20*t63*t9-3.7221029453964005d 3886 8 +0*t193*t194*t20*t9-8.271339878658668d-1*t113*t20*t50*t63 3887 9 *t64+6.203504908994001d-1*t152*t20*t50*t56*t64-1.24070098 3888 : 17988002d+0*t150*t151*t20*t50*t56-6.433264350067852d-1*t1 3889 ; 73*t20*t50)-9.690227711544375d-4*t112*t6*t61*t62*t8-5.088 3890 < 166200913744d-4*t116*t52*t53*t54*t6*t62*t8-1.938045542308 3891 = 875d-3*t117*t54*t6*t61*t8-3.34119721631599d-2*t115*t50*t5 3892 > 4*t57*t6*t8-5.011795824473985d-2*t112*t50*t57*t6*t8-1.002 3893 ? 359164894797d-1*t114*t50*t54*t6*t8+2.2478670955426108d-3* 3894 @ t152*t18*t20*t69*t70+1.1803150266592868d-3*t154*t18*t20*t 3895 1 52*t53*t63*t70-3.934383422197623d-4*t106*t154*t19*t52*t70 3896 2 +2.3241090936607786d-4*t104*t19*t70/t21**4-2.950787566648 3897 3 2175d-4*t110*t111*t154*t19*t70+1.696055400304582d-4*t106* 3898 4 t116*t52*t62*t7-1.0018895862972538d-4*t104*t165*t62*t7+1. 3899 5 272041550228436d-4*t110*t111*t116*t62*t7-9.69022771154437 3900 6 5d-4*t175*t61*t7-5.568662027193316d-3*t168*t50*t57*t7+1.6 3901 7 705986081579946d-2*t167*t50*t57*t7-5.088166200913744d-4*t 3902 8 116*t117*t52*t53*t7-5.011795824473985d-2*t174*t50*t7-3.34 3903 9 119721631599d-2*t114*t115*t50*t7+2.2478670955426108d-3*t1 3904 : 9*(-5.250822119331622d-1*t106*t20*t21*t52*t63*t64-3.93811 3905 ; 65894987163d-1*t110*t111*t20*t21*t63*t64-1.03391748483233 3906 < 35d-1*t104*t20*t63*t64+7.876233178997433d-1*t152*t20*t21* 3907 = t52*t53*t64-1.0d+0*t195*t20*t22*t64+6.0d+0*t151*t152*t20* 3908 > t22*t63-1.5752466357994865d+0*t150*t151*t20*t21*t52*t53-2 3909 ? .917123399628679d-1*t164*t20*t21*t52-6.0d+0*t193*t194*t20 3910 @ *t22-1.0939212748607545d-1*t166*t167*t20*t21-2.6254110596 3911 1 65811d-1*t104*t110*t20*t21-1.2062370656377223d-1*t158*t20 3912 2 )*t69+4.4957341910852217d-3*t155*t18*t20*t63*t69+7.244178 3913 3 432040066d-2*t164*t52*t66*t68+2.716566912015024d-2*t166*t 3914 4 167*t66*t68+6.51976058883606d-2*t104*t110*t66*t68+2.69635 3915 5 778788734d-2*t161*t52*t68/t23**4-1.1981936089412427d-1*t1 3916 6 49*t158*t68+1.8009481522035156d+1*t161*t52/(t23**8*t67**3 3917 7 )+1.670598608157995d-2*t115*t18*t20*t50*t63*t65+2.5058979 3918 8 122369923d-2*t152*t18*t20*t50*t65+2.784331013596658d-3*t1 3919 9 68*t19*t50*t65-8.352993040789973d-3*t167*t19*t50*t65+5.01 3920 : 1795824473985d-2*t153*t18*t20*t50*t63-6.96009523273821d-2 3921 ; *t164*t52*t58*t60-2.610035712276828d-2*t166*t167*t58*t60- 3922 < 6.26408570946439d-2*t104*t110*t58*t60-2.590619096601433d- 3923 = 2*t161*t163*t52*t60+1.1512059930225654d-1*t105*t158*t60+1 3924 > .1803150266592868d-3*t154*t155*t19*t52*t53-1.408143068645 3925 ? 6894d+0*t147*t161*t52/t23**6+2.2877665475865033d+0*t102*t 3926 @ 161*t162*t52-4.947718859586276d+1*t159*t160*t161*t52+1.67 3927 1 0598608157995d-2*t115*t153*t19*t50+2.681757326079316d+0*t 3928 2 147*t148*t158-4.356968291048705d+0*t102*t103*t158)-3.5089 3929 3 341735807855d+0*t24*t47*t89**3/t46**4-1.7544670867903928d 3930 4 +0*t156*t47*t72*t89-1.7544670867903928d+0*t146*t24*t72*t8 3931 5 9+3.5089341735807855d+0*t100*t145*t24*t47*t89+9.690227711 3932 6 544375d-4*t112*t6*t61*t62*t8+5.088166200913744d-4*t116*t5 3933 7 2*t53*t54*t6*t62*t8+1.938045542308875d-3*t117*t54*t6*t61* 3934 8 t8+3.34119721631599d-2*t115*t50*t54*t57*t6*t8+5.011795824 3935 9 473985d-2*t112*t50*t57*t6*t8+1.002359164894797d-1*t114*t5 3936 : 0*t54*t6*t8-1.7544670867903928d+0*t145*t47*t71*t72-5.8482 3937 ; 23622634643d-1*t192*t24*t47*t72+1.7544670867903928d+0*t14 3938 < 6*t48*t71+3.5089341735807855d+0*t100*t101*t47*t71-1.69605 3939 = 5400304582d-4*t106*t116*t52*t62*t7+1.0018895862972538d-4* 3940 > t104*t165*t62*t7-1.272041550228436d-4*t110*t111*t116*t62* 3941 ? t7+9.690227711544375d-4*t175*t61*t7+5.568662027193316d-3* 3942 @ t168*t50*t57*t7-1.6705986081579946d-2*t167*t50*t57*t7+5.0 3943 1 88166200913744d-4*t116*t117*t52*t53*t7+5.011795824473985d 3944 2 -2*t174*t50*t7+3.34119721631599d-2*t114*t115*t50*t7+6.960 3945 3 09523273821d-2*t164*t52*t58*t60+2.610035712276828d-2*t166 3946 4 *t167*t58*t60+6.26408570946439d-2*t104*t110*t58*t60+2.590 3947 5 619096601433d-2*t161*t163*t52*t60-1.1512059930225654d-1*t 3948 6 105*t158*t60-2.2877665475865033d+0*t102*t161*t162*t52+4.9 3949 7 47718859586276d+1*t159*t160*t161*t52+4.356968291048705d+0 3950 8 *t102*t103*t158)*wght+3.0d+0*t157*wght+Amat3(iq,D3_RB_RB_ 3951 9 RB) 3952 endif ! rhoa.gt.tol_rho.and.rhob.gt.tol_rho 3953 endif ! ipol.eq.1 3954 enddo ! iq 3955 end 3956C> @} 3957