1C> \ingroup nwxc 2C> @{ 3C> 4C> \file nwxcm_c_vwn2.F 5C> The nwxcm_c_vwn2 functional 6C> 7C> @} 8C> 9C> \ingroup nwxc_priv 10C> @{ 11C> 12C> \brief Evaluate the nwxcm_c_vwn2 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}} &=& \left({\it t_{13}}\,{\it t_{14}} 34C> +1.0\right)^{{{4}\over{3}}}+\left(1.0-{\it t_{13}}\,{ 35C> \it t_{14}}\right)^{{{4}\over{3}}}-2.0\\\\ 36C> {\it t_{16}} &=& \arctan \left({{6.692072046645942}\over{{ 37C> \it t_4}+1.06835}}\right)\\\\ 38C> {\it t_{17}} &=& {{1}\over{\left| 0.8414573716781907\,{\it t_3} 39C> +{\it t_8}+11.4813\right| }}\\\\ 40C> {\it t_{18}} &=& \log \left(1.0\,\left({\it t_6} 41C> +0.228344\right)^2\,{\it t_{17}}\right)\\\\ 42C> {\it t_{19}} &=& \log \left(0.6203504908994001\,{\it t_{11}} 43C> \,{\it t_{17}}\right)\\\\ 44C> {\it t_{20}} &=& \arctan \left({{0.0448998886415768}\over{{ 45C> \it t_4}+13.072}}\right)\\\\ 46C> {\it t_{21}} &=& \arctan \left({{1.171685277708971}\over{{ 47C> \it t_4}+20.1231}}\right)\\\\ 48C> {\it t_{22}} &=& {{1}\over{\left| 10.29581201158544\,{\it t_3} 49C> +{\it t_8}+42.7198\right| }}\\\\ 50C> {\it t_{23}} &=& \log \left(1.0\,\left({\it t_6} 51C> +0.409286\right)^2\,{\it t_{22}}\right)\\\\ 52C> {\it t_{24}} &=& \log \left(0.6203504908994001\,{\it t_{11}} 53C> \,{\it t_{22}}\right)\\\\ 54C> {\it t_{25}} &=& {{1}\over{\left| 15.84942278842832\,{\it t_3} 55C> +{\it t_8}+101.578\right| }}\\\\ 56C> {\it t_{26}} &=& \log \left(1.0\,\left({\it t_6} 57C> +0.743294\right)^2\,{\it t_{25}}\right)\\\\ 58C> {\it t_{27}} &=& \log \left(0.6203504908994001\,{\it t_{11}} 59C> \,{\it t_{25}}\right)\\\\ 60C> {\it t_{28}} &=& {{1}\over{\left| 5.560951426165705\,{\it t_3} 61C> +{\it t_8}+18.0578\right| }}\\\\ 62C> {\it t_{29}} &=& \rho_s^{0.3333333333333333}\\\\ 63C> {\it t_{30}} &=& {{1}\over{\sqrt{{\it t_{29}}}}}\\\\ 64C> {\it t_{31}} &=& {{1}\over{{\it t_{29}}}}\\\\ 65C> {\it t_{32}} &=& 0.6203504908994001\,{\it t_{31}}\\\\ 66C> {\it t_{33}} &=& {{1}\over{\left| {\it t_{32}} 67C> +2.935818660072219\,{\it t_{30}}+12.9352\right| }}\\\\ 68C> {\it t_{34}} &=& \left| {\it t_{31}}\right| \\\\ 69C> {\it t_{35}} &=& \log \left(0.6203504908994001\,{\it t_{33}} 70C> \,{\it t_{34}}\right)\\\\ 71C> {\it t_{36}} &=& 0.7876233178997433\,{\it t_{30}}\\\\ 72C> {\it t_{37}} &=& \log \left(1.0\,{\it t_{33}}\,\left({\it t_{36}} 73C> +0.10498\right)^2\right)\\\\ 74C> {\it t_{38}} &=& 1.575246635799487\,{\it t_{30}}\\\\ 75C> {\it t_{39}} &=& \arctan \left({{6.15199081975908}\over{{ 76C> \it t_{38}}+3.72744}}\right)\\\\ 77C> {\it t_{40}} &=& {{1}\over{\left| {\it t_{32}} 78C> +0.8414573716781907\,{\it t_{30}}+11.4813\right| }}\\\\ 79C> {\it t_{41}} &=& \log \left(0.6203504908994001\,{\it t_{40}} 80C> \,{\it t_{34}}\right)\\\\ 81C> {\it t_{42}} &=& \log \left(1.0\,{\it t_{40}}\,\left({\it t_{36}} 82C> +0.228344\right)^2\right)\\\\ 83C> {\it t_{43}} &=& \arctan \left({{6.692072046645942}\over{{ 84C> \it t_{38}}+1.06835}}\right)\\\\ 85C> {\it t_{44}} &=& {{1}\over{\left| {\it t_{32}} 86C> +10.29581201158544\,{\it t_{30}}+42.7198\right| }}\\\\ 87C> {\it t_{45}} &=& \log \left(0.6203504908994001\,{\it t_{44}} 88C> \,{\it t_{34}}\right)\\\\ 89C> {\it t_{46}} &=& {{1}\over{\left| {\it t_{32}} 90C> +15.84942278842832\,{\it t_{30}}+101.578\right| }}\\\\ 91C> {\it t_{47}} &=& \log \left(0.6203504908994001\,{\it t_{46}} 92C> \,{\it t_{34}}\right)\\\\ 93C> {\it t_{48}} &=& \log \left(1.0\,{\it t_{44}}\,\left({\it t_{36}} 94C> +0.409286\right)^2\right)\\\\ 95C> {\it t_{49}} &=& \log \left(1.0\,{\it t_{46}}\,\left({\it t_{36}} 96C> +0.743294\right)^2\right)\\\\ 97C> {\it t_{50}} &=& \arctan \left({{0.0448998886415768}\over{{ 98C> \it t_{38}}+13.072}}\right)\\\\ 99C> {\it t_{51}} &=& \arctan \left({{1.171685277708971}\over{{ 100C> \it t_{38}}+20.1231}}\right)\\\\ 101C> {\it t_{52}} &=& {{1}\over{\left| {\it t_{32}} 102C> +5.560951426165705\,{\it t_{30}}+18.0578\right| }}\\\\ 103C> f &=& 1.0\,{\it t_1}\,\left(1.923661050931536\,{\it t_{15}} 104C> \,\left(-0.01554535\,{\it t_{27}}-0.002667310007273315\,{ 105C> \it t_{26}}+0.0310907\,{\it t_{24}}+0.004431373767749538\,{ 106C> \it t_{23}}+0.01554535\,\log \left(0.6203504908994001\,{ 107C> \it t_{11}}\,{\it t_{28}}\right)+0.002247867095542611 108C> \,\log \left(1.0\,\left({\it t_6}+0.325\right)^2\,{ 109C> \it t_{28}}\right)-0.0310907\,{\it t_{12}} 110C> -9.690227711544375 \times 10^{-4}\,{\it t_{10}} 111C> -0.6188180297906176\,{\it t_{21}}+20.52197293770518\,{ 112C> \it t_{20}}+0.05249139316978092\,\arctan 113C> \left({{4.730926909560114}\over{{\it t_4}+7.06042}}\right) 114C> -0.03878329487811301\,{\it t_5}\right)+1.125\,{\it t_{15}} 115C> \,\left({{{\it t_{13}}^4\,\left(1.709920934161365\, 116C> \left(0.01554535\,{\it t_{27}}+0.002667310007273315\,{ 117C> \it t_{26}}-0.0310907\,{\it t_{24}}-0.004431373767749538\,{ 118C> \it t_{23}}+0.6188180297906176\,{\it t_{21}}-20.52197293770518 119C> \,{\it t_{20}}\right)+0.01688686394038963\,{\it t_{19}} 120C> +3.649033517917767 \times 10^{-4}\,{\it t_{18}} 121C> +0.005458482358638966\,{\it t_{16}}\right)}\over{{\it t_1}^4}} 122C> -0.01688686394038963\,{\it t_{19}}-3.649033517917767 \times 10^{ 123C> -4}\,{\it t_{18}}-0.005458482358638966\,{\it t_{16}}\right) 124C> +0.0310907\,{\it t_{12}}+9.690227711544375 \times 10^{-4}\,{ 125C> \it t_{10}}+0.03878329487811301\,{\it t_5}\right)\\\\ 126C> g &=& 0\\\\ 127C> G &=& 1.0\,\left(0.999999999999999\,\left(-0.6188180297906176 128C> \,{\it t_{51}}+20.52197293770518\,{\it t_{50}} 129C> +0.05249139316978092\,\arctan \left({{4.730926909560114} 130C> \over{{\it t_{38}}+7.06042}}\right)-0.03878329487811301\,{ 131C> \it t_{39}}-0.002667310007273315\,{\it t_{49}} 132C> +0.004431373767749538\,{\it t_{48}}+0.002247867095542611 133C> \,\log \left(1.0\,{\it t_{52}}\,\left({\it t_{36}} 134C> +0.325\right)^2\right)-9.690227711544375 \times 10^{-4}\,{ 135C> \it t_{37}}-0.01554535\,{\it t_{47}}+0.0310907\,{\it t_{45}} 136C> +0.01554535\,\log \left(0.6203504908994001\,{\it t_{52}}\,{ 137C> \it t_{34}}\right)-0.0310907\,{\it t_{35}}\right) 138C> +0.5848223622634643\,\left(1.0\,\left(1.709920934161365 139C> \,\left(0.6188180297906176\,{\it t_{51}}-20.52197293770518 140C> \,{\it t_{50}}+0.002667310007273315\,{\it t_{49}} 141C> -0.004431373767749538\,{\it t_{48}}+0.01554535\,{\it t_{47}} 142C> -0.0310907\,{\it t_{45}}\right)+0.005458482358638966\,{ 143C> \it t_{43}}+3.649033517917767 \times 10^{-4}\,{\it t_{42}} 144C> +0.01688686394038963\,{\it t_{41}}\right)-0.005458482358638966 145C> \,{\it t_{43}}-3.649033517917767 \times 10^{-4}\,{\it t_{42}} 146C> -0.01688686394038963\,{\it t_{41}}\right)+0.03878329487811301 147C> \,{\it t_{39}}+9.690227711544375 \times 10^{-4}\,{\it t_{37}} 148C> +0.0310907\,{\it t_{35}}\right)\,\rho_s\\\\ 149C> \f} 150C> 151C> Code generated with Maxima 5.34.0 [2] 152C> driven by autoxc [3]. 153C> 154C> ### References ### 155C> 156C> [1] SH Vosko, L Wilk, M Nusair, Can.J.Phys. 58, 1200 (1980) , DOI: 157C> <a href="https://doi.org/10.1139/p80-159 "> 158C> 10.1139/p80-159 </a> 159C> 160C> [2] Maxima, a computer algebra system, 161C> <a href="http://maxima.sourceforge.net/"> 162C> http://maxima.sourceforge.net/</a> 163C> 164C> [3] autoxc, revision 27097 2015-05-08 165C> 166 subroutine nwxcm_c_vwn2(param,tol_rho,ipol,nq,wght, 167 +rho,fnc,Amat) 168c $Id: $ 169#ifdef NWXC_QUAD_PREC 170 implicit real(kind=selected_real_kind(30))(a-h,o-z),integer(i-n) 171 integer, parameter :: rk=selected_real_kind(30) 172#else 173 implicit real(kind=selected_real_kind(15))(a-h,o-z),integer(i-n) 174 integer, parameter :: rk=selected_real_kind(15) 175#endif 176#include "nwxc_param.fh" 177 double precision param(*) !< [Input] Parameters of functional 178 double precision tol_rho !< [Input] The lower limit on the density 179 integer ipol !< [Input] The number of spin channels 180 integer nq !< [Input] The number of points 181 double precision wght !< [Input] The weight of the functional 182 double precision rho(nq,*) !< [Input] The density 183 double precision fnc(nq) !< [Output] The value of the functional 184c 185c Sampling Matrices for the XC Kernel 186c 187 double precision Amat(nq,*) !< [Output] The derivative wrt rho 188 integer iq 189 double precision tmp 190 double precision rhoa,rhob 191 double precision gammaaa,gammaab,gammabb 192 double precision taua,taub 193 double precision nwxcm_heaviside 194 external nwxcm_heaviside 195CDIR$ NOVECTOR 196 do iq = 1, nq 197 if (ipol.eq.1) then 198 rhoa = 0.5d0*rho(iq,R_T) 199 if (rhoa.gt.tol_rho) then 200 t1 = rhoa**3.333333333333333d-1 201 t2 = t1**5.0d-1 202 t3 = 1/t2 203 t4 = 1/t1 204 t5 = 4.9237251092134837d-1*t4 205 t6 = 1/abs(t5+2.615517080950829d+0*t3+1.29352d+1) 206 t7 = abs(t4) 207 t8 = t5+2.615517080950828d+0*t3+1.29352d+1 208 t9 = abs(t8) 209 t10 = 1/t9 210 t11 = 7.016926042943222d-1*t3+1.0498d-1 211 t12 = t11**2 212 t13 = 1.4033852085886445d+0*t3+3.72744d+0 213 t14 = 1/t7 214 t15 = 1/t2**3 215 t16 = 1/rhoa**6.666666666666667d-1 216 t17 = -2.1795975674590234d-1*t15*t16-8.206208515355806d-2/rh 217 1 oa**1.3333333333333333d+0 218 t18 = 1/t8 219 t19 = 1/t13**2 220 fnc(iq) = 2.0d+0*rhoa*(3.10907d-2*log(4.9237251092134837d-1* 221 1 t6*t7)+9.690227711544375d-4*log(1.0d+0*(7.016926042943223 222 2 d-1*t3+1.0498d-1)**2*t6)+3.8783294878113006d-2*atan(6.151 223 3 99081975908d+0/(1.4033852085886447d+0*t3+3.72744d+0)))*wg 224 4 ht+fnc(iq) 225 Amat(iq,D1_RA) = 2.0d+0*rhoa*(6.314467057030004d-2*t14*(-4.9 226 1 237251092134837d-1*t10*t17*t18*t7-8.206208515355806d-2*t1 227 2 0*t14/rhoa**1.6666666666666666d+0)*t9+9.690227711544375d- 228 3 4*(-1.0d+0*t10*t12*t17*t18-1.1694876738238703d-1*t10*t11* 229 4 t15*t16)*t9/t12+2.790332964441521d-2*t15*t16*t19/(3.78469 230 5 9104639999d+1*t19+1))*wght+1.0d+0*(3.10907d-2*log(4.92372 231 6 51092134837d-1*t10*t7)+3.8783294878113006d-2*atan(6.15199 232 7 081975908d+0/t13)+9.690227711544375d-4*log(1.0d+0*t10*t12 233 8 ))*wght+Amat(iq,D1_RA) 234 endif ! rhoa.gt.tol_rho 235 else ! ipol.eq.1 236 rhoa = rho(iq,R_A) 237 rhob = rho(iq,R_B) 238 if (rhoa.gt.tol_rho.and.rhob.gt.tol_rho) then 239 t1 = rhob+rhoa 240 t2 = t1**3.333333333333333d-1 241 t3 = t2**5.0d-1 242 t4 = 1/t3 243 t5 = 1.5752466357994865d+0*t4 244 t6 = t5+3.72744d+0 245 t7 = atan(6.15199081975908d+0/t6) 246 t8 = 7.876233178997433d-1*t4 247 t9 = t8+1.0498d-1 248 t10 = t9**2 249 t11 = 1/t2 250 t12 = 6.203504908994001d-1*t11 251 t13 = 2.935818660072219d+0*t4+t12+1.29352d+1 252 t14 = abs(t13) 253 t15 = 1/t14 254 t16 = log(1.0d+0*t10*t15) 255 t17 = abs(t11) 256 t18 = log(6.203504908994001d-1*t15*t17) 257 t19 = rhoa-rhob 258 t20 = 1/t1 259 t21 = 1.0d+0-t19*t20 260 t22 = t19*t20+1.0d+0 261 t23 = t22**1.3333333333333333d+0+t21**1.3333333333333333d+0- 262 1 2.0d+0 263 t24 = t5+1.0683499999999999d+0 264 t25 = atan(6.692072046645942d+0/t24) 265 t26 = t8+2.28344d-1 266 t27 = t26**2 267 t28 = 8.414573716781907d-1*t4+t12+1.14813d+1 268 t29 = abs(t28) 269 t30 = 1/t29 270 t31 = log(1.0d+0*t27*t30) 271 t32 = log(6.203504908994001d-1*t17*t30) 272 t33 = t19**4 273 t34 = 1/t1**4 274 t35 = t5+1.3072d+1 275 t36 = atan(4.4899888641576796d-2/t35) 276 t37 = t5+2.0123100000000002d+1 277 t38 = atan(1.171685277708971d+0/t37) 278 t39 = t8+4.09286d-1 279 t40 = t39**2 280 t41 = 1.0295812011585444d+1*t4+t12+4.2719799999999997d+1 281 t42 = abs(t41) 282 t43 = 1/t42 283 t44 = log(1.0d+0*t40*t43) 284 t45 = log(6.203504908994001d-1*t17*t43) 285 t46 = t8+7.43294d-1 286 t47 = t46**2 287 t48 = 1.5849422788428325d+1*t4+t12+1.01578d+2 288 t49 = abs(t48) 289 t50 = 1/t49 290 t51 = log(1.0d+0*t47*t50) 291 t52 = log(6.203504908994001d-1*t17*t50) 292 t53 = 1.709920934161365d+0*(1.554535d-2*t52+2.66731000727331 293 1 5d-3*t51-3.10907d-2*t45-4.431373767749538d-3*t44+6.188180 294 2 297906176d-1*t38-2.052197293770518d+1*t36)+1.688686394038 295 3 963d-2*t32+3.6490335179177674d-4*t31+5.458482358638966d-3 296 4 *t25 297 t54 = t33*t34*t53-1.688686394038963d-2*t32-3.649033517917767 298 1 4d-4*t31-5.458482358638966d-3*t25 299 t55 = t5+7.06042d+0 300 t56 = t8+3.25d-1 301 t57 = t56**2 302 t58 = 5.560951426165704d+0*t4+t12+1.8057800000000002d+1 303 t59 = abs(t58) 304 t60 = 1/t59 305 t61 = -3.8783294878113006d-2*t7+2.2478670955426108d-3*log(1. 306 1 0d+0*t57*t60)+1.554535d-2*log(6.203504908994001d-1*t17*t6 307 2 0)+5.249139316978092d-2*atan(4.7309269095601136d+0/t55)-1 308 3 .554535d-2*t52-2.667310007273315d-3*t51+3.10907d-2*t45+4. 309 4 431373767749538d-3*t44-6.188180297906176d-1*t38+2.0521972 310 5 93770518d+1*t36-3.10907d-2*t18-9.690227711544375d-4*t16 311 t62 = 3.8783294878113006d-2*t7+1.923661050931536d+0*t23*t61+ 312 1 1.1250000000000002d+0*t23*t54+3.10907d-2*t18+9.6902277115 313 2 44375d-4*t16 314 t63 = 1/t1**6.666666666666667d-1 315 t64 = 1/t3**3 316 t65 = 1/t6**2 317 t66 = 1/(3.784699104639999d+1*t65+1) 318 t67 = 6.264085709464389d-2*t63*t64*t65*t66 319 t68 = 1/t10 320 t69 = -2.067834969664667d-1/t1**1.3333333333333333d+0 321 t70 = t69-4.8930311001203647d-1*t63*t64 322 t71 = 1/t13 323 t72 = -2.625411059665811d-1*t15*t63*t64*t9-1.0d+0*t10*t15*t7 324 1 0*t71 325 t73 = 9.690227711544375d-4*t14*t68*t72 326 t74 = 1/t17 327 t75 = 1/t1**1.6666666666666666d+0 328 t76 = -2.067834969664667d-1*t15*t74*t75-6.203504908994001d-1 329 1 *t15*t17*t70*t71 330 t77 = 5.011795824473985d-2*t14*t74*t76 331 t78 = 1/t55**2 332 t79 = 1/t35**2 333 t80 = 1/(2.016000000025997d-3*t79+1) 334 t81 = 1/t37**2 335 t82 = 1/(1.3728463899999485d+0*t81+1) 336 t83 = t69-9.26825237694284d-1*t63*t64 337 t84 = 1/t58 338 t85 = 1/t40 339 t86 = t69-1.715968668597574d+0*t63*t64 340 t87 = 1/t41 341 t88 = -1.0d+0*t40*t43*t86*t87-2.625411059665811d-1*t39*t43*t 342 1 63*t64 343 t89 = -6.203504908994001d-1*t17*t43*t86*t87-2.06783496966466 344 1 7d-1*t43*t74*t75 345 t90 = 1/t47 346 t91 = t69-2.641570464738054d+0*t63*t64 347 t92 = 1/t48 348 t93 = -1.0d+0*t47*t50*t91*t92-2.625411059665811d-1*t46*t50*t 349 1 63*t64 350 t94 = -6.203504908994001d-1*t17*t50*t91*t92-2.06783496966466 351 1 7d-1*t50*t74*t75 352 t95 = 1.923661050931536d+0*t23*(-2.5058979122369923d-2*t49*t 353 1 74*t94-2.667310007273315d-3*t49*t90*t93+5.011795824473985 354 2 d-2*t42*t74*t89+4.431373767749538d-3*t42*t85*t88+2.247867 355 3 0955426108d-3*t59*(-1.0d+0*t57*t60*t83*t84-2.625411059665 356 4 811d-1*t56*t60*t63*t64)/t57+2.5058979122369923d-2*t59*t74 357 5 *(-6.203504908994001d-1*t17*t60*t83*t84-2.067834969664667 358 6 d-1*t60*t74*t75)-1.9035804775132142d-1*t63*t64*t81*t82+2. 359 7 4191438009473537d-1*t63*t64*t79*t80+6.519760588836059d-2* 360 8 t63*t64*t78/(2.238166942360001d+1*t78+1)-5.01179582447398 361 9 5d-2*t14*t74*t76-9.690227711544375d-4*t14*t68*t72-6.26408 362 : 5709464389d-2*t63*t64*t65*t66) 363 t96 = 1/t24**2 364 t97 = 1/(4.4783828277500004d+1*t96+1) 365 t98 = -9.590247809108334d-3*t63*t64*t96*t97 366 t99 = 1/t27 367 t100 = t69-1.4024289527969844d-1*t63*t64 368 t101 = 1/t28 369 t102 = -2.625411059665811d-1*t26*t30*t63*t64-1.0d+0*t100*t10 370 1 1*t27*t30 371 t103 = -3.6490335179177674d-4*t102*t29*t99 372 t104 = -2.067834969664667d-1*t30*t74*t75-6.203504908994001d- 373 1 1*t100*t101*t17*t30 374 t105 = -2.722148880047894d-2*t104*t29*t74 375 t106 = t33*t34*(3.6490335179177674d-4*t102*t29*t99+9.5902478 376 1 09108334d-3*t63*t64*t96*t97+1.709920934161365d+0*(2.50589 377 2 79122369923d-2*t49*t74*t94+2.667310007273315d-3*t49*t90*t 378 3 93-5.011795824473985d-2*t42*t74*t89-4.431373767749538d-3* 379 4 t42*t85*t88+1.9035804775132142d-1*t63*t64*t81*t82-2.41914 380 5 38009473537d-1*t63*t64*t79*t80)+2.722148880047894d-2*t104 381 6 *t29*t74) 382 t107 = -4*t33*t53/t1**5 383 t108 = t19**3 384 t109 = 1/t1**2 385 t110 = t109*t19 386 t111 = -t20 387 t112 = t21**3.333333333333333d-1 388 t113 = -t109*t19 389 t114 = t22**3.333333333333333d-1 390 t115 = 1.3333333333333333d+0*t114*(t20+t113)+1.3333333333333 391 1 333d+0*(t111+t110)*t112 392 t116 = 1.0d+0*t62*wght 393 t117 = 1.3333333333333333d+0*t112*(t20+t110)+1.3333333333333 394 1 333d+0*(t113+t111)*t114 395 fnc(iq) = 1.0d+0*t1*t62*wght+fnc(iq) 396 Amat(iq,D1_RA) = 1.0d+0*t1*(1.1250000000000002d+0*t23*(t98+4 397 1 *t108*t34*t53+t107+t106+t105+t103)+t95+t77+t73+t67+1.9236 398 2 61050931536d+0*t115*t61+1.1250000000000002d+0*t115*t54)*w 399 3 ght+t116+Amat(iq,D1_RA) 400 Amat(iq,D1_RB) = 1.0d+0*t1*(1.1250000000000002d+0*t23*(t98-4 401 1 *t108*t34*t53+t107+t106+t105+t103)+t95+t77+t73+t67+1.9236 402 2 61050931536d+0*t117*t61+1.1250000000000002d+0*t117*t54)*w 403 3 ght+t116+Amat(iq,D1_RB) 404 elseif (rhoa.gt.tol_rho.and.rhob.le.tol_rho) then 405 t1 = rhoa**3.333333333333333d-1 406 t2 = t1**5.0d-1 407 t3 = 1/t2 408 t4 = 1/t1 409 t5 = 6.203504908994001d-1*t4 410 t6 = t5+2.935818660072219d+0*t3+1.29352d+1 411 t7 = abs(t6) 412 t8 = 1/t7 413 t9 = abs(t4) 414 t10 = log(6.203504908994001d-1*t8*t9) 415 t11 = 7.876233178997433d-1*t3 416 t12 = t11+1.0498d-1 417 t13 = t12**2 418 t14 = log(1.0d+0*t13*t8) 419 t15 = 1.5752466357994865d+0*t3 420 t16 = t15+3.72744d+0 421 t17 = atan(6.15199081975908d+0/t16) 422 t18 = t5+8.414573716781907d-1*t3+1.14813d+1 423 t19 = abs(t18) 424 t20 = 1/t19 425 t21 = log(6.203504908994001d-1*t20*t9) 426 t22 = t11+2.28344d-1 427 t23 = t22**2 428 t24 = log(1.0d+0*t20*t23) 429 t25 = t15+1.0683499999999999d+0 430 t26 = atan(6.692072046645942d+0/t25) 431 t27 = t5+1.0295812011585444d+1*t3+4.2719799999999997d+1 432 t28 = abs(t27) 433 t29 = 1/t28 434 t30 = log(6.203504908994001d-1*t29*t9) 435 t31 = t5+1.5849422788428325d+1*t3+1.01578d+2 436 t32 = abs(t31) 437 t33 = 1/t32 438 t34 = log(6.203504908994001d-1*t33*t9) 439 t35 = t11+4.09286d-1 440 t36 = t35**2 441 t37 = log(1.0d+0*t29*t36) 442 t38 = t11+7.43294d-1 443 t39 = t38**2 444 t40 = log(1.0d+0*t33*t39) 445 t41 = t15+1.3072d+1 446 t42 = atan(4.4899888641576796d-2/t41) 447 t43 = t15+2.0123100000000002d+1 448 t44 = atan(1.171685277708971d+0/t43) 449 t45 = t5+5.560951426165704d+0*t3+1.8057800000000002d+1 450 t46 = abs(t45) 451 t47 = 1/t46 452 t48 = t11+3.25d-1 453 t49 = t48**2 454 t50 = t15+7.06042d+0 455 t51 = 9.99999999999999d-1*(1.554535d-2*log(6.203504908994001 456 1 d-1*t47*t9)+5.249139316978092d-2*atan(4.7309269095601136d 457 2 +0/t50)+2.2478670955426108d-3*log(1.0d+0*t47*t49)-6.18818 458 3 0297906176d-1*t44+2.052197293770518d+1*t42-2.667310007273 459 4 315d-3*t40+4.431373767749538d-3*t37-1.554535d-2*t34+3.109 460 5 07d-2*t30-3.8783294878113006d-2*t17-9.690227711544375d-4* 461 6 t14-3.10907d-2*t10)+5.848223622634643d-1*(1.0d+0*(1.70992 462 7 0934161365d+0*(6.188180297906176d-1*t44-2.052197293770518 463 8 d+1*t42+2.667310007273315d-3*t40-4.431373767749538d-3*t37 464 9 +1.554535d-2*t34-3.10907d-2*t30)+5.458482358638966d-3*t26 465 : +3.6490335179177674d-4*t24+1.688686394038963d-2*t21)-5.45 466 ; 8482358638966d-3*t26-3.6490335179177674d-4*t24-1.68868639 467 < 4038963d-2*t21)+3.8783294878113006d-2*t17+9.6902277115443 468 = 75d-4*t14+3.10907d-2*t10 469 t52 = 1/t9 470 t53 = -2.067834969664667d-1/rhoa**1.3333333333333333d+0 471 t54 = 1/t2**3 472 t55 = 1/rhoa**6.666666666666667d-1 473 t56 = t53-4.8930311001203647d-1*t54*t55 474 t57 = 1/t6 475 t58 = 1/rhoa**1.6666666666666666d+0 476 t59 = -6.203504908994001d-1*t56*t57*t8*t9-2.067834969664667d 477 1 -1*t52*t58*t8 478 t60 = 1/t16**2 479 t61 = 1/(3.784699104639999d+1*t60+1) 480 t62 = 1/t13 481 t63 = -1.0d+0*t13*t56*t57*t8-2.625411059665811d-1*t12*t54*t5 482 1 5*t8 483 t64 = t53-9.26825237694284d-1*t54*t55 484 t65 = 1/t45 485 t66 = t53-1.715968668597574d+0*t54*t55 486 t67 = 1/t27 487 t68 = -6.203504908994001d-1*t29*t66*t67*t9-2.067834969664667 488 1 d-1*t29*t52*t58 489 t69 = t53-2.641570464738054d+0*t54*t55 490 t70 = 1/t31 491 t71 = -6.203504908994001d-1*t33*t69*t70*t9-2.067834969664667 492 1 d-1*t33*t52*t58 493 t72 = 1/t50**2 494 t73 = 1/t41**2 495 t74 = 1/(2.016000000025997d-3*t73+1) 496 t75 = 1/t43**2 497 t76 = 1/(1.3728463899999485d+0*t75+1) 498 t77 = 1/t36 499 t78 = -1.0d+0*t29*t36*t66*t67-2.625411059665811d-1*t29*t35*t 500 1 54*t55 501 t79 = 1/t39 502 t80 = -1.0d+0*t33*t39*t69*t70-2.625411059665811d-1*t33*t38*t 503 1 54*t55 504 t81 = t53-1.4024289527969844d-1*t54*t55 505 t82 = 1/t18 506 t83 = -6.203504908994001d-1*t20*t81*t82*t9-2.067834969664667 507 1 d-1*t20*t52*t58 508 t84 = 1/t25**2 509 t85 = 1/(4.4783828277500004d+1*t84+1) 510 t86 = 1/t23 511 t87 = -1.0d+0*t20*t23*t81*t82-2.625411059665811d-1*t20*t22*t 512 1 54*t55 513 fnc(iq) = 1.0d+0*rhoa*t51*wght+fnc(iq) 514 Amat(iq,D1_RA) = 1.0d+0*rhoa*(9.99999999999999d-1*(2.5058979 515 1 122369923d-2*t46*t52*(-6.203504908994001d-1*t47*t64*t65*t 516 2 9-2.067834969664667d-1*t47*t52*t58)-2.667310007273315d-3* 517 3 t32*t79*t80+4.431373767749538d-3*t28*t77*t78-1.9035804775 518 4 132142d-1*t54*t55*t75*t76+2.4191438009473537d-1*t54*t55*t 519 5 73*t74+6.519760588836059d-2*t54*t55*t72/(2.23816694236000 520 6 1d+1*t72+1)-2.5058979122369923d-2*t32*t52*t71-9.690227711 521 7 544375d-4*t62*t63*t7-5.011795824473985d-2*t52*t59*t7+5.01 522 8 1795824473985d-2*t28*t52*t68+2.2478670955426108d-3*t46*(- 523 9 1.0d+0*t47*t49*t64*t65-2.625411059665811d-1*t47*t48*t54*t 524 : 55)/t49-6.264085709464389d-2*t54*t55*t60*t61)+5.848223622 525 ; 634643d-1*(1.0d+0*(3.6490335179177674d-4*t19*t86*t87+9.59 526 < 0247809108334d-3*t54*t55*t84*t85+2.722148880047894d-2*t19 527 = *t52*t83+1.709920934161365d+0*(2.667310007273315d-3*t32*t 528 > 79*t80-4.431373767749538d-3*t28*t77*t78+1.903580477513214 529 ? 2d-1*t54*t55*t75*t76-2.4191438009473537d-1*t54*t55*t73*t7 530 @ 4+2.5058979122369923d-2*t32*t52*t71-5.011795824473985d-2* 531 1 t28*t52*t68))-3.6490335179177674d-4*t19*t86*t87-9.5902478 532 2 09108334d-3*t54*t55*t84*t85-2.722148880047894d-2*t19*t52* 533 3 t83)+9.690227711544375d-4*t62*t63*t7+5.011795824473985d-2 534 4 *t52*t59*t7+6.264085709464389d-2*t54*t55*t60*t61)*wght+1. 535 5 0d+0*t51*wght+Amat(iq,D1_RA) 536 elseif (rhoa.le.tol_rho.and.rhob.gt.tol_rho) then 537 t1 = rhob**3.333333333333333d-1 538 t2 = t1**5.0d-1 539 t3 = 1/t2 540 t4 = 1/t1 541 t5 = 6.203504908994001d-1*t4 542 t6 = t5+2.935818660072219d+0*t3+1.29352d+1 543 t7 = abs(t6) 544 t8 = 1/t7 545 t9 = abs(t4) 546 t10 = log(6.203504908994001d-1*t8*t9) 547 t11 = 7.876233178997433d-1*t3 548 t12 = t11+1.0498d-1 549 t13 = t12**2 550 t14 = log(1.0d+0*t13*t8) 551 t15 = 1.5752466357994865d+0*t3 552 t16 = t15+3.72744d+0 553 t17 = atan(6.15199081975908d+0/t16) 554 t18 = t5+8.414573716781907d-1*t3+1.14813d+1 555 t19 = abs(t18) 556 t20 = 1/t19 557 t21 = log(6.203504908994001d-1*t20*t9) 558 t22 = t11+2.28344d-1 559 t23 = t22**2 560 t24 = log(1.0d+0*t20*t23) 561 t25 = t15+1.0683499999999999d+0 562 t26 = atan(6.692072046645942d+0/t25) 563 t27 = t5+1.0295812011585444d+1*t3+4.2719799999999997d+1 564 t28 = abs(t27) 565 t29 = 1/t28 566 t30 = log(6.203504908994001d-1*t29*t9) 567 t31 = t5+1.5849422788428325d+1*t3+1.01578d+2 568 t32 = abs(t31) 569 t33 = 1/t32 570 t34 = log(6.203504908994001d-1*t33*t9) 571 t35 = t11+4.09286d-1 572 t36 = t35**2 573 t37 = log(1.0d+0*t29*t36) 574 t38 = t11+7.43294d-1 575 t39 = t38**2 576 t40 = log(1.0d+0*t33*t39) 577 t41 = t15+1.3072d+1 578 t42 = atan(4.4899888641576796d-2/t41) 579 t43 = t15+2.0123100000000002d+1 580 t44 = atan(1.171685277708971d+0/t43) 581 t45 = t5+5.560951426165704d+0*t3+1.8057800000000002d+1 582 t46 = abs(t45) 583 t47 = 1/t46 584 t48 = t11+3.25d-1 585 t49 = t48**2 586 t50 = t15+7.06042d+0 587 t51 = 9.99999999999999d-1*(1.554535d-2*log(6.203504908994001 588 1 d-1*t47*t9)+5.249139316978092d-2*atan(4.7309269095601136d 589 2 +0/t50)+2.2478670955426108d-3*log(1.0d+0*t47*t49)-6.18818 590 3 0297906176d-1*t44+2.052197293770518d+1*t42-2.667310007273 591 4 315d-3*t40+4.431373767749538d-3*t37-1.554535d-2*t34+3.109 592 5 07d-2*t30-3.8783294878113006d-2*t17-9.690227711544375d-4* 593 6 t14-3.10907d-2*t10)+5.848223622634643d-1*(1.0d+0*(1.70992 594 7 0934161365d+0*(6.188180297906176d-1*t44-2.052197293770518 595 8 d+1*t42+2.667310007273315d-3*t40-4.431373767749538d-3*t37 596 9 +1.554535d-2*t34-3.10907d-2*t30)+5.458482358638966d-3*t26 597 : +3.6490335179177674d-4*t24+1.688686394038963d-2*t21)-5.45 598 ; 8482358638966d-3*t26-3.6490335179177674d-4*t24-1.68868639 599 < 4038963d-2*t21)+3.8783294878113006d-2*t17+9.6902277115443 600 = 75d-4*t14+3.10907d-2*t10 601 t52 = 1/t9 602 t53 = -2.067834969664667d-1/rhob**1.3333333333333333d+0 603 t54 = 1/t2**3 604 t55 = 1/rhob**6.666666666666667d-1 605 t56 = t53-4.8930311001203647d-1*t54*t55 606 t57 = 1/t6 607 t58 = 1/rhob**1.6666666666666666d+0 608 t59 = -6.203504908994001d-1*t56*t57*t8*t9-2.067834969664667d 609 1 -1*t52*t58*t8 610 t60 = 1/t16**2 611 t61 = 1/(3.784699104639999d+1*t60+1) 612 t62 = 1/t13 613 t63 = -1.0d+0*t13*t56*t57*t8-2.625411059665811d-1*t12*t54*t5 614 1 5*t8 615 t64 = t53-9.26825237694284d-1*t54*t55 616 t65 = 1/t45 617 t66 = t53-1.715968668597574d+0*t54*t55 618 t67 = 1/t27 619 t68 = -6.203504908994001d-1*t29*t66*t67*t9-2.067834969664667 620 1 d-1*t29*t52*t58 621 t69 = t53-2.641570464738054d+0*t54*t55 622 t70 = 1/t31 623 t71 = -6.203504908994001d-1*t33*t69*t70*t9-2.067834969664667 624 1 d-1*t33*t52*t58 625 t72 = 1/t50**2 626 t73 = 1/t41**2 627 t74 = 1/(2.016000000025997d-3*t73+1) 628 t75 = 1/t43**2 629 t76 = 1/(1.3728463899999485d+0*t75+1) 630 t77 = 1/t36 631 t78 = -1.0d+0*t29*t36*t66*t67-2.625411059665811d-1*t29*t35*t 632 1 54*t55 633 t79 = 1/t39 634 t80 = -1.0d+0*t33*t39*t69*t70-2.625411059665811d-1*t33*t38*t 635 1 54*t55 636 t81 = t53-1.4024289527969844d-1*t54*t55 637 t82 = 1/t18 638 t83 = -6.203504908994001d-1*t20*t81*t82*t9-2.067834969664667 639 1 d-1*t20*t52*t58 640 t84 = 1/t25**2 641 t85 = 1/(4.4783828277500004d+1*t84+1) 642 t86 = 1/t23 643 t87 = -1.0d+0*t20*t23*t81*t82-2.625411059665811d-1*t20*t22*t 644 1 54*t55 645 fnc(iq) = 1.0d+0*rhob*t51*wght+fnc(iq) 646 Amat(iq,D1_RB) = 1.0d+0*rhob*(9.99999999999999d-1*(2.5058979 647 1 122369923d-2*t46*t52*(-6.203504908994001d-1*t47*t64*t65*t 648 2 9-2.067834969664667d-1*t47*t52*t58)-2.667310007273315d-3* 649 3 t32*t79*t80+4.431373767749538d-3*t28*t77*t78-1.9035804775 650 4 132142d-1*t54*t55*t75*t76+2.4191438009473537d-1*t54*t55*t 651 5 73*t74+6.519760588836059d-2*t54*t55*t72/(2.23816694236000 652 6 1d+1*t72+1)-2.5058979122369923d-2*t32*t52*t71-9.690227711 653 7 544375d-4*t62*t63*t7-5.011795824473985d-2*t52*t59*t7+5.01 654 8 1795824473985d-2*t28*t52*t68+2.2478670955426108d-3*t46*(- 655 9 1.0d+0*t47*t49*t64*t65-2.625411059665811d-1*t47*t48*t54*t 656 : 55)/t49-6.264085709464389d-2*t54*t55*t60*t61)+5.848223622 657 ; 634643d-1*(1.0d+0*(3.6490335179177674d-4*t19*t86*t87+9.59 658 < 0247809108334d-3*t54*t55*t84*t85+2.722148880047894d-2*t19 659 = *t52*t83+1.709920934161365d+0*(2.667310007273315d-3*t32*t 660 > 79*t80-4.431373767749538d-3*t28*t77*t78+1.903580477513214 661 ? 2d-1*t54*t55*t75*t76-2.4191438009473537d-1*t54*t55*t73*t7 662 @ 4+2.5058979122369923d-2*t32*t52*t71-5.011795824473985d-2* 663 1 t28*t52*t68))-3.6490335179177674d-4*t19*t86*t87-9.5902478 664 2 09108334d-3*t54*t55*t84*t85-2.722148880047894d-2*t19*t52* 665 3 t83)+9.690227711544375d-4*t62*t63*t7+5.011795824473985d-2 666 4 *t52*t59*t7+6.264085709464389d-2*t54*t55*t60*t61)*wght+1. 667 5 0d+0*t51*wght+Amat(iq,D1_RB) 668 endif ! rhoa.gt.tol_rho.and.rhob.gt.tol_rho 669 endif ! ipol.eq.1 670 enddo ! iq 671 end 672C> 673C> \brief Evaluate the nwxcm_c_vwn2 functional [1] 674C> 675C> \f{eqnarray*}{ 676C> {\it t_1} &=& \rho_\beta+\rho_\alpha\\\\ 677C> {\it t_2} &=& {\it t_1}^{0.3333333333333333}\\\\ 678C> {\it t_3} &=& {{1}\over{\sqrt{{\it t_2}}}}\\\\ 679C> {\it t_4} &=& 1.575246635799487\,{\it t_3}\\\\ 680C> {\it t_5} &=& \arctan \left({{6.15199081975908}\over{{\it t_4} 681C> +3.72744}}\right)\\\\ 682C> {\it t_6} &=& 0.7876233178997433\,{\it t_3}\\\\ 683C> {\it t_7} &=& {{1}\over{{\it t_2}}}\\\\ 684C> {\it t_8} &=& 0.6203504908994001\,{\it t_7}\\\\ 685C> {\it t_9} &=& {{1}\over{\left| 2.935818660072219\,{\it t_3}+{ 686C> \it t_8}+12.9352\right| }}\\\\ 687C> {\it t_{10}} &=& \log \left(1.0\,\left({\it t_6} 688C> +0.10498\right)^2\,{\it t_9}\right)\\\\ 689C> {\it t_{11}} &=& \left| {\it t_7}\right| \\\\ 690C> {\it t_{12}} &=& \log \left(0.6203504908994001\,{\it t_{11}} 691C> \,{\it t_9}\right)\\\\ 692C> {\it t_{13}} &=& \rho_\alpha-\rho_\beta\\\\ 693C> {\it t_{14}} &=& {{1}\over{{\it t_1}}}\\\\ 694C> {\it t_{15}} &=& \left({\it t_{13}}\,{\it t_{14}} 695C> +1.0\right)^{{{4}\over{3}}}+\left(1.0-{\it t_{13}}\,{ 696C> \it t_{14}}\right)^{{{4}\over{3}}}-2.0\\\\ 697C> {\it t_{16}} &=& \arctan \left({{6.692072046645942}\over{{ 698C> \it t_4}+1.06835}}\right)\\\\ 699C> {\it t_{17}} &=& {{1}\over{\left| 0.8414573716781907\,{\it t_3} 700C> +{\it t_8}+11.4813\right| }}\\\\ 701C> {\it t_{18}} &=& \log \left(1.0\,\left({\it t_6} 702C> +0.228344\right)^2\,{\it t_{17}}\right)\\\\ 703C> {\it t_{19}} &=& \log \left(0.6203504908994001\,{\it t_{11}} 704C> \,{\it t_{17}}\right)\\\\ 705C> {\it t_{20}} &=& \arctan \left({{0.0448998886415768}\over{{ 706C> \it t_4}+13.072}}\right)\\\\ 707C> {\it t_{21}} &=& \arctan \left({{1.171685277708971}\over{{ 708C> \it t_4}+20.1231}}\right)\\\\ 709C> {\it t_{22}} &=& {{1}\over{\left| 10.29581201158544\,{\it t_3} 710C> +{\it t_8}+42.7198\right| }}\\\\ 711C> {\it t_{23}} &=& \log \left(1.0\,\left({\it t_6} 712C> +0.409286\right)^2\,{\it t_{22}}\right)\\\\ 713C> {\it t_{24}} &=& \log \left(0.6203504908994001\,{\it t_{11}} 714C> \,{\it t_{22}}\right)\\\\ 715C> {\it t_{25}} &=& {{1}\over{\left| 15.84942278842832\,{\it t_3} 716C> +{\it t_8}+101.578\right| }}\\\\ 717C> {\it t_{26}} &=& \log \left(1.0\,\left({\it t_6} 718C> +0.743294\right)^2\,{\it t_{25}}\right)\\\\ 719C> {\it t_{27}} &=& \log \left(0.6203504908994001\,{\it t_{11}} 720C> \,{\it t_{25}}\right)\\\\ 721C> {\it t_{28}} &=& {{1}\over{\left| 5.560951426165705\,{\it t_3} 722C> +{\it t_8}+18.0578\right| }}\\\\ 723C> {\it t_{29}} &=& \rho_s^{0.3333333333333333}\\\\ 724C> {\it t_{30}} &=& {{1}\over{\sqrt{{\it t_{29}}}}}\\\\ 725C> {\it t_{31}} &=& {{1}\over{{\it t_{29}}}}\\\\ 726C> {\it t_{32}} &=& 0.6203504908994001\,{\it t_{31}}\\\\ 727C> {\it t_{33}} &=& {{1}\over{\left| {\it t_{32}} 728C> +2.935818660072219\,{\it t_{30}}+12.9352\right| }}\\\\ 729C> {\it t_{34}} &=& \left| {\it t_{31}}\right| \\\\ 730C> {\it t_{35}} &=& \log \left(0.6203504908994001\,{\it t_{33}} 731C> \,{\it t_{34}}\right)\\\\ 732C> {\it t_{36}} &=& 0.7876233178997433\,{\it t_{30}}\\\\ 733C> {\it t_{37}} &=& \log \left(1.0\,{\it t_{33}}\,\left({\it t_{36}} 734C> +0.10498\right)^2\right)\\\\ 735C> {\it t_{38}} &=& 1.575246635799487\,{\it t_{30}}\\\\ 736C> {\it t_{39}} &=& \arctan \left({{6.15199081975908}\over{{ 737C> \it t_{38}}+3.72744}}\right)\\\\ 738C> {\it t_{40}} &=& {{1}\over{\left| {\it t_{32}} 739C> +0.8414573716781907\,{\it t_{30}}+11.4813\right| }}\\\\ 740C> {\it t_{41}} &=& \log \left(0.6203504908994001\,{\it t_{40}} 741C> \,{\it t_{34}}\right)\\\\ 742C> {\it t_{42}} &=& \log \left(1.0\,{\it t_{40}}\,\left({\it t_{36}} 743C> +0.228344\right)^2\right)\\\\ 744C> {\it t_{43}} &=& \arctan \left({{6.692072046645942}\over{{ 745C> \it t_{38}}+1.06835}}\right)\\\\ 746C> {\it t_{44}} &=& {{1}\over{\left| {\it t_{32}} 747C> +10.29581201158544\,{\it t_{30}}+42.7198\right| }}\\\\ 748C> {\it t_{45}} &=& \log \left(0.6203504908994001\,{\it t_{44}} 749C> \,{\it t_{34}}\right)\\\\ 750C> {\it t_{46}} &=& {{1}\over{\left| {\it t_{32}} 751C> +15.84942278842832\,{\it t_{30}}+101.578\right| }}\\\\ 752C> {\it t_{47}} &=& \log \left(0.6203504908994001\,{\it t_{46}} 753C> \,{\it t_{34}}\right)\\\\ 754C> {\it t_{48}} &=& \log \left(1.0\,{\it t_{44}}\,\left({\it t_{36}} 755C> +0.409286\right)^2\right)\\\\ 756C> {\it t_{49}} &=& \log \left(1.0\,{\it t_{46}}\,\left({\it t_{36}} 757C> +0.743294\right)^2\right)\\\\ 758C> {\it t_{50}} &=& \arctan \left({{0.0448998886415768}\over{{ 759C> \it t_{38}}+13.072}}\right)\\\\ 760C> {\it t_{51}} &=& \arctan \left({{1.171685277708971}\over{{ 761C> \it t_{38}}+20.1231}}\right)\\\\ 762C> {\it t_{52}} &=& {{1}\over{\left| {\it t_{32}} 763C> +5.560951426165705\,{\it t_{30}}+18.0578\right| }}\\\\ 764C> f &=& 1.0\,{\it t_1}\,\left(1.923661050931536\,{\it t_{15}} 765C> \,\left(-0.01554535\,{\it t_{27}}-0.002667310007273315\,{ 766C> \it t_{26}}+0.0310907\,{\it t_{24}}+0.004431373767749538\,{ 767C> \it t_{23}}+0.01554535\,\log \left(0.6203504908994001\,{ 768C> \it t_{11}}\,{\it t_{28}}\right)+0.002247867095542611 769C> \,\log \left(1.0\,\left({\it t_6}+0.325\right)^2\,{ 770C> \it t_{28}}\right)-0.0310907\,{\it t_{12}} 771C> -9.690227711544375 \times 10^{-4}\,{\it t_{10}} 772C> -0.6188180297906176\,{\it t_{21}}+20.52197293770518\,{ 773C> \it t_{20}}+0.05249139316978092\,\arctan 774C> \left({{4.730926909560114}\over{{\it t_4}+7.06042}}\right) 775C> -0.03878329487811301\,{\it t_5}\right)+1.125\,{\it t_{15}} 776C> \,\left({{{\it t_{13}}^4\,\left(1.709920934161365\, 777C> \left(0.01554535\,{\it t_{27}}+0.002667310007273315\,{ 778C> \it t_{26}}-0.0310907\,{\it t_{24}}-0.004431373767749538\,{ 779C> \it t_{23}}+0.6188180297906176\,{\it t_{21}}-20.52197293770518 780C> \,{\it t_{20}}\right)+0.01688686394038963\,{\it t_{19}} 781C> +3.649033517917767 \times 10^{-4}\,{\it t_{18}} 782C> +0.005458482358638966\,{\it t_{16}}\right)}\over{{\it t_1}^4}} 783C> -0.01688686394038963\,{\it t_{19}}-3.649033517917767 \times 10^{ 784C> -4}\,{\it t_{18}}-0.005458482358638966\,{\it t_{16}}\right) 785C> +0.0310907\,{\it t_{12}}+9.690227711544375 \times 10^{-4}\,{ 786C> \it t_{10}}+0.03878329487811301\,{\it t_5}\right)\\\\ 787C> g &=& 0\\\\ 788C> G &=& 1.0\,\left(0.999999999999999\,\left(-0.6188180297906176 789C> \,{\it t_{51}}+20.52197293770518\,{\it t_{50}} 790C> +0.05249139316978092\,\arctan \left({{4.730926909560114} 791C> \over{{\it t_{38}}+7.06042}}\right)-0.03878329487811301\,{ 792C> \it t_{39}}-0.002667310007273315\,{\it t_{49}} 793C> +0.004431373767749538\,{\it t_{48}}+0.002247867095542611 794C> \,\log \left(1.0\,{\it t_{52}}\,\left({\it t_{36}} 795C> +0.325\right)^2\right)-9.690227711544375 \times 10^{-4}\,{ 796C> \it t_{37}}-0.01554535\,{\it t_{47}}+0.0310907\,{\it t_{45}} 797C> +0.01554535\,\log \left(0.6203504908994001\,{\it t_{52}}\,{ 798C> \it t_{34}}\right)-0.0310907\,{\it t_{35}}\right) 799C> +0.5848223622634643\,\left(1.0\,\left(1.709920934161365 800C> \,\left(0.6188180297906176\,{\it t_{51}}-20.52197293770518 801C> \,{\it t_{50}}+0.002667310007273315\,{\it t_{49}} 802C> -0.004431373767749538\,{\it t_{48}}+0.01554535\,{\it t_{47}} 803C> -0.0310907\,{\it t_{45}}\right)+0.005458482358638966\,{ 804C> \it t_{43}}+3.649033517917767 \times 10^{-4}\,{\it t_{42}} 805C> +0.01688686394038963\,{\it t_{41}}\right)-0.005458482358638966 806C> \,{\it t_{43}}-3.649033517917767 \times 10^{-4}\,{\it t_{42}} 807C> -0.01688686394038963\,{\it t_{41}}\right)+0.03878329487811301 808C> \,{\it t_{39}}+9.690227711544375 \times 10^{-4}\,{\it t_{37}} 809C> +0.0310907\,{\it t_{35}}\right)\,\rho_s\\\\ 810C> \f} 811C> 812C> Code generated with Maxima 5.34.0 [2] 813C> driven by autoxc [3]. 814C> 815C> ### References ### 816C> 817C> [1] SH Vosko, L Wilk, M Nusair, Can.J.Phys. 58, 1200 (1980) , DOI: 818C> <a href="https://doi.org/10.1139/p80-159 "> 819C> 10.1139/p80-159 </a> 820C> 821C> [2] Maxima, a computer algebra system, 822C> <a href="http://maxima.sourceforge.net/"> 823C> http://maxima.sourceforge.net/</a> 824C> 825C> [3] autoxc, revision 27097 2015-05-08 826C> 827 subroutine nwxcm_c_vwn2_d2(param,tol_rho,ipol,nq,wght, 828 +rho,fnc,Amat,Amat2) 829c $Id: $ 830#ifdef NWXC_QUAD_PREC 831 implicit real(kind=selected_real_kind(30))(a-h,o-z),integer(i-n) 832 integer, parameter :: rk=selected_real_kind(30) 833#else 834 implicit real(kind=selected_real_kind(15))(a-h,o-z),integer(i-n) 835 integer, parameter :: rk=selected_real_kind(15) 836#endif 837#include "nwxc_param.fh" 838 double precision param(*) !< [Input] Parameters of functional 839 double precision tol_rho !< [Input] The lower limit on the density 840 integer ipol !< [Input] The number of spin channels 841 integer nq !< [Input] The number of points 842 double precision wght !< [Input] The weight of the functional 843 double precision rho(nq,*) !< [Input] The density 844 double precision fnc(nq) !< [Output] The value of the functional 845c 846c Sampling Matrices for the XC Kernel 847c 848 double precision Amat(nq,*) !< [Output] The derivative wrt rho 849c 850c Sampling Matrices for the XC Kernel 851c 852 double precision Amat2(nq,*) !< [Output] The 2nd derivative wrt rho 853c 854 integer iq 855 double precision tmp 856 double precision rhoa,rhob 857 double precision gammaaa,gammaab,gammabb 858 double precision taua,taub 859 double precision nwxcm_heaviside 860 external nwxcm_heaviside 861CDIR$ NOVECTOR 862 do iq = 1, nq 863 if (ipol.eq.1) then 864 rhoa = 0.5d0*rho(iq,R_T) 865 if (rhoa.gt.tol_rho) then 866 t1 = rhoa**3.333333333333333d-1 867 t2 = t1**5.0d-1 868 t3 = 1/t2 869 t4 = 1/t1 870 t5 = 4.9237251092134837d-1*t4 871 t6 = 1/abs(t5+2.615517080950829d+0*t3+1.29352d+1) 872 t7 = abs(t4) 873 t8 = t5+2.615517080950828d+0*t3+1.29352d+1 874 t9 = abs(t8) 875 t10 = 1/t9 876 t11 = log(4.9237251092134837d-1*t10*t7) 877 t12 = 7.016926042943222d-1*t3 878 t13 = t12+1.0498d-1 879 t14 = t13**2 880 t15 = log(1.0d+0*t10*t14) 881 t16 = 1.4033852085886445d+0*t3 882 t17 = t16+3.72744d+0 883 t18 = atan(6.15199081975908d+0/t17) 884 t19 = 1/t7 885 t20 = 1/t2**3 886 t21 = 1/rhoa**6.666666666666667d-1 887 t22 = -2.1795975674590234d-1*t20*t21-8.206208515355806d-2/rh 888 1 oa**1.3333333333333333d+0 889 t23 = 1/t8 890 t24 = 1/rhoa**1.6666666666666666d+0 891 t25 = -4.9237251092134837d-1*t10*t22*t23*t7-8.20620851535580 892 1 6d-2*t10*t19*t24 893 t26 = 1/t17**2 894 t27 = 3.784699104639999d+1*t26+1 895 t28 = 1/t27 896 t29 = 1/t14 897 t30 = -1.0d+0*t10*t14*t22*t23-1.1694876738238703d-1*t10*t13* 898 1 t20*t21 899 t31 = 9.690227711544375d-4*t29*t30*t9+6.314467057030004d-2*t 900 1 19*t25*t9+2.790332964441521d-2*t20*t21*t26*t28 901 t32 = 2.0d+0*t31*wght 902 t33 = 1/rhoa**2.3333333333333334d+0 903 t34 = -2.470091445929572d-1*t33/(t17**5*t27**2) 904 t35 = 6.526520015557556d-3*t28*t33/t17**3 905 t36 = 1/abs(t5+7.496532937978391d-1*t3+1.14813d+1) 906 t37 = -1.688686394038963d-2*log(4.9237251092134837d-1*t36*t7 907 1 )-3.6490335179177674d-4*log(1.0d+0*(t12+2.28344d-1)**2*t3 908 2 6)-5.458482358638966d-3*atan(6.692072046645942d+0/(t16+1. 909 3 0683499999999999d+0)) 910 t38 = 1/rhoa**2 911 t39 = 1/abs(t5+4.9542444972117183d+0*t3+1.8057800000000002d+ 912 1 1) 913 t40 = 1/abs(t5+9.17252572333538d+0*t3+4.2719799999999997d+1) 914 t41 = 1/abs(t5+1.4120230445475074d+1*t3+1.01578d+2) 915 t42 = -1.554535d-2*log(4.9237251092134837d-1*t41*t7)+3.10907 916 1 d-2*log(4.9237251092134837d-1*t40*t7)+1.554535d-2*log(4.9 917 2 237251092134837d-1*t39*t7)-2.667310007273315d-3*log(1.0d+ 918 3 0*(t12+7.43294d-1)**2*t41)+4.431373767749538d-3*log(1.0d+ 919 4 0*(t12+4.09286d-1)**2*t40)+2.2478670955426108d-3*log(1.0d 920 5 +0*(t12+3.25d-1)**2*t39)-3.8783294878113006d-2*t18-6.1881 921 6 80297906176d-1*atan(1.171685277708971d+0/(t16+2.012310000 922 7 0000002d+1))+2.052197293770518d+1*atan(4.4899888641576796 923 8 d-2/(t16+1.3072d+1))+5.249139316978092d-2*atan(4.73092690 924 9 95601136d+0/(t16+7.06042d+0))-9.690227711544375d-4*t15-3. 925 : 10907d-2*t11 926 t43 = 1/rhoa**1.6666666666666669d+0 927 t44 = -9.301109881471736d-3*t20*t26*t28*t43 928 t45 = t22**2 929 t46 = 1/t8**2 930 t47 = 1/t2**5 931 t48 = 1/rhoa**1.3333333333333336d+0 932 t49 = 5.448993918647558d-2*t47*t48+7.265325224863413d-2*t20* 933 1 t43+5.470805676903872d-2/rhoa**2.333333333333333d+0 934 t50 = 6.314467057030004d-2*t19*(-4.9237251092134837d-1*t10*t 935 1 23*t49*t7+9.847450218426967d-1*t10*t45*t46*t7+1.641241703 936 2 0711612d-1*t10*t19*t22*t23*t24+5.470805676903869d-2*t10*t 937 3 19/rhoa**2.6666666666666666d+0)*t9 938 t51 = -6.975832411103801d-3*t26*t28*t47*t48 939 t52 = 1.0524111761716676d-2*t19*t25*t9/rhoa**9.9999999999999 940 1 99d-1 941 t53 = 1.1332601865197636d-4*t20*t21*t30*t9/t13**3 942 t54 = 9.690227711544375d-4*t29*(-1.0d+0*t10*t14*t23*t49+2.92 943 1 3719184559675d-2*t10*t13*t47*t48+2.0d+0*t10*t14*t45*t46+3 944 2 .898292246079568d-2*t10*t13*t20*t43+6.838507096129838d-3* 945 3 t10*t33+2.3389753476477407d-1*t10*t13*t20*t21*t22*t23)*t9 946 t55 = 6.314467057030004d-2*t10*t19*t22*t25*t8 947 t56 = 9.690227711544375d-4*t10*t22*t29*t30*t8 948 fnc(iq) = 2.0d+0*rhoa*(3.10907d-2*log(4.9237251092134837d-1* 949 1 t6*t7)+9.690227711544375d-4*log(1.0d+0*(7.016926042943223 950 2 d-1*t3+1.0498d-1)**2*t6)+3.8783294878113006d-2*atan(6.151 951 3 99081975908d+0/(1.4033852085886447d+0*t3+3.72744d+0)))*wg 952 4 ht+fnc(iq) 953 Amat(iq,D1_RA) = 2.0d+0*rhoa*t31*wght+1.0d+0*(3.878329487811 954 1 3006d-2*t18+9.690227711544375d-4*t15+3.10907d-2*t11)*wght 955 2 +Amat(iq,D1_RA) 956 Amat2(iq,D2_RA_RA) = 2.0d+0*rhoa*(t56+t55+t54+t53+t52+t51+t5 957 1 0+t44+4.274802335403413d-1*t38*t42+2.5000000000000006d-1* 958 2 t37*t38+t35+t34)*wght+t32+Amat2(iq,D2_RA_RA) 959 Amat2(iq,D2_RA_RB) = 2.0d+0*rhoa*(t56+t55+t54+t53+t52+t51+t5 960 1 0+t44-4.274802335403413d-1*t38*t42-2.5000000000000006d-1* 961 2 t37*t38+t35+t34)*wght+t32+Amat2(iq,D2_RA_RB) 962 endif ! rhoa.gt.tol_rho 963 else ! ipol.eq.1 964 rhoa = rho(iq,R_A) 965 rhob = rho(iq,R_B) 966 if (rhoa.gt.tol_rho.and.rhob.gt.tol_rho) then 967 t1 = rhob+rhoa 968 t2 = t1**3.333333333333333d-1 969 t3 = t2**5.0d-1 970 t4 = 1/t3 971 t5 = 1.5752466357994865d+0*t4 972 t6 = t5+3.72744d+0 973 t7 = atan(6.15199081975908d+0/t6) 974 t8 = 7.876233178997433d-1*t4 975 t9 = t8+1.0498d-1 976 t10 = t9**2 977 t11 = 1/t2 978 t12 = 6.203504908994001d-1*t11 979 t13 = 2.935818660072219d+0*t4+t12+1.29352d+1 980 t14 = abs(t13) 981 t15 = 1/t14 982 t16 = log(1.0d+0*t10*t15) 983 t17 = abs(t11) 984 t18 = log(6.203504908994001d-1*t15*t17) 985 t19 = rhoa-rhob 986 t20 = 1/t1 987 t21 = 1.0d+0-t19*t20 988 t22 = t19*t20+1.0d+0 989 t23 = t22**1.3333333333333333d+0+t21**1.3333333333333333d+0- 990 1 2.0d+0 991 t24 = t5+1.0683499999999999d+0 992 t25 = atan(6.692072046645942d+0/t24) 993 t26 = t8+2.28344d-1 994 t27 = t26**2 995 t28 = 8.414573716781907d-1*t4+t12+1.14813d+1 996 t29 = abs(t28) 997 t30 = 1/t29 998 t31 = log(1.0d+0*t27*t30) 999 t32 = log(6.203504908994001d-1*t17*t30) 1000 t33 = t19**4 1001 t34 = 1/t1**4 1002 t35 = t5+1.3072d+1 1003 t36 = atan(4.4899888641576796d-2/t35) 1004 t37 = t5+2.0123100000000002d+1 1005 t38 = atan(1.171685277708971d+0/t37) 1006 t39 = t8+4.09286d-1 1007 t40 = t39**2 1008 t41 = 1.0295812011585444d+1*t4+t12+4.2719799999999997d+1 1009 t42 = abs(t41) 1010 t43 = 1/t42 1011 t44 = log(1.0d+0*t40*t43) 1012 t45 = log(6.203504908994001d-1*t17*t43) 1013 t46 = t8+7.43294d-1 1014 t47 = t46**2 1015 t48 = 1.5849422788428325d+1*t4+t12+1.01578d+2 1016 t49 = abs(t48) 1017 t50 = 1/t49 1018 t51 = log(1.0d+0*t47*t50) 1019 t52 = log(6.203504908994001d-1*t17*t50) 1020 t53 = 1.709920934161365d+0*(1.554535d-2*t52+2.66731000727331 1021 1 5d-3*t51-3.10907d-2*t45-4.431373767749538d-3*t44+6.188180 1022 2 297906176d-1*t38-2.052197293770518d+1*t36)+1.688686394038 1023 3 963d-2*t32+3.6490335179177674d-4*t31+5.458482358638966d-3 1024 4 *t25 1025 t54 = t33*t34*t53-1.688686394038963d-2*t32-3.649033517917767 1026 1 4d-4*t31-5.458482358638966d-3*t25 1027 t55 = t5+7.06042d+0 1028 t56 = t8+3.25d-1 1029 t57 = t56**2 1030 t58 = 5.560951426165704d+0*t4+t12+1.8057800000000002d+1 1031 t59 = abs(t58) 1032 t60 = 1/t59 1033 t61 = -3.8783294878113006d-2*t7+2.2478670955426108d-3*log(1. 1034 1 0d+0*t57*t60)+1.554535d-2*log(6.203504908994001d-1*t17*t6 1035 2 0)+5.249139316978092d-2*atan(4.7309269095601136d+0/t55)-1 1036 3 .554535d-2*t52-2.667310007273315d-3*t51+3.10907d-2*t45+4. 1037 4 431373767749538d-3*t44-6.188180297906176d-1*t38+2.0521972 1038 5 93770518d+1*t36-3.10907d-2*t18-9.690227711544375d-4*t16 1039 t62 = 3.8783294878113006d-2*t7+1.923661050931536d+0*t23*t61+ 1040 1 1.1250000000000002d+0*t23*t54+3.10907d-2*t18+9.6902277115 1041 2 44375d-4*t16 1042 t63 = 1/t1**6.666666666666667d-1 1043 t64 = 1/t3**3 1044 t65 = 1/t6**2 1045 t66 = 3.784699104639999d+1*t65+1 1046 t67 = 1/t66 1047 t68 = 6.264085709464389d-2*t63*t64*t65*t67 1048 t69 = 1/t10 1049 t70 = -2.067834969664667d-1/t1**1.3333333333333333d+0 1050 t71 = t70-4.8930311001203647d-1*t63*t64 1051 t72 = 1/t13 1052 t73 = -2.625411059665811d-1*t15*t63*t64*t9-1.0d+0*t10*t15*t7 1053 1 1*t72 1054 t74 = 9.690227711544375d-4*t14*t69*t73 1055 t75 = 1/t17 1056 t76 = 1/t1**1.6666666666666666d+0 1057 t77 = -2.067834969664667d-1*t15*t75*t76-6.203504908994001d-1 1058 1 *t15*t17*t71*t72 1059 t78 = 5.011795824473985d-2*t14*t75*t77 1060 t79 = 1/t55**2 1061 t80 = 2.238166942360001d+1*t79+1 1062 t81 = 1/t80 1063 t82 = 1/t35**2 1064 t83 = 2.016000000025997d-3*t82+1 1065 t84 = 1/t83 1066 t85 = 1/t37**2 1067 t86 = 1.3728463899999485d+0*t85+1 1068 t87 = 1/t86 1069 t88 = 1/t57 1070 t89 = t70-9.26825237694284d-1*t63*t64 1071 t90 = 1/t58 1072 t91 = -1.0d+0*t57*t60*t89*t90-2.625411059665811d-1*t56*t60*t 1073 1 63*t64 1074 t92 = -6.203504908994001d-1*t17*t60*t89*t90-2.06783496966466 1075 1 7d-1*t60*t75*t76 1076 t93 = 1/t40 1077 t94 = t70-1.715968668597574d+0*t63*t64 1078 t95 = 1/t41 1079 t96 = -1.0d+0*t40*t43*t94*t95-2.625411059665811d-1*t39*t43*t 1080 1 63*t64 1081 t97 = -6.203504908994001d-1*t17*t43*t94*t95-2.06783496966466 1082 1 7d-1*t43*t75*t76 1083 t98 = 1/t47 1084 t99 = t70-2.641570464738054d+0*t63*t64 1085 t100 = 1/t48 1086 t101 = -1.0d+0*t100*t47*t50*t99-2.625411059665811d-1*t46*t50 1087 1 *t63*t64 1088 t102 = -6.203504908994001d-1*t100*t17*t50*t99-2.067834969664 1089 1 667d-1*t50*t75*t76 1090 t103 = -2.667310007273315d-3*t101*t49*t98+5.011795824473985d 1091 1 -2*t42*t75*t97+4.431373767749538d-3*t42*t93*t96+2.5058979 1092 2 122369923d-2*t59*t75*t92+2.2478670955426108d-3*t59*t88*t9 1093 3 1-1.9035804775132142d-1*t63*t64*t85*t87+2.419143800947353 1094 4 7d-1*t63*t64*t82*t84+6.519760588836059d-2*t63*t64*t79*t81 1095 5 -5.011795824473985d-2*t14*t75*t77-2.5058979122369923d-2*t 1096 6 102*t49*t75-9.690227711544375d-4*t14*t69*t73-6.2640857094 1097 7 64389d-2*t63*t64*t65*t67 1098 t104 = 1.923661050931536d+0*t103*t23 1099 t105 = 1/t24**2 1100 t106 = 4.4783828277500004d+1*t105+1 1101 t107 = 1/t106 1102 t108 = -9.590247809108334d-3*t105*t107*t63*t64 1103 t109 = 1/t27 1104 t110 = t70-1.4024289527969844d-1*t63*t64 1105 t111 = 1/t28 1106 t112 = -2.625411059665811d-1*t26*t30*t63*t64-1.0d+0*t110*t11 1107 1 1*t27*t30 1108 t113 = -3.6490335179177674d-4*t109*t112*t29 1109 t114 = -2.067834969664667d-1*t30*t75*t76-6.203504908994001d- 1110 1 1*t110*t111*t17*t30 1111 t115 = -2.722148880047894d-2*t114*t29*t75 1112 t116 = 1.709920934161365d+0*(2.667310007273315d-3*t101*t49*t 1113 1 98-5.011795824473985d-2*t42*t75*t97-4.431373767749538d-3* 1114 2 t42*t93*t96+1.9035804775132142d-1*t63*t64*t85*t87-2.41914 1115 3 38009473537d-1*t63*t64*t82*t84+2.5058979122369923d-2*t102 1116 4 *t49*t75)+2.722148880047894d-2*t114*t29*t75+9.59024780910 1117 5 8334d-3*t105*t107*t63*t64+3.6490335179177674d-4*t109*t112 1118 6 *t29 1119 t117 = t116*t33*t34 1120 t118 = 1/t1**5 1121 t119 = -4*t118*t33*t53 1122 t120 = t19**3 1123 t121 = 4*t120*t34*t53+t119+t117+t115+t113+t108 1124 t122 = 1/t1**2 1125 t123 = t122*t19 1126 t124 = -t20 1127 t125 = t124+t123 1128 t126 = t21**3.333333333333333d-1 1129 t127 = -t122*t19 1130 t128 = t20+t127 1131 t129 = t22**3.333333333333333d-1 1132 t130 = 1.3333333333333333d+0*t128*t129+1.3333333333333333d+0 1133 1 *t125*t126 1134 t131 = t78+t74+t68+1.923661050931536d+0*t130*t61+1.125000000 1135 1 0000002d+0*t130*t54+1.1250000000000002d+0*t121*t23+t104 1136 t132 = 1.0d+0*t62*wght 1137 t133 = -4*t120*t34*t53+t119+t117+t115+t113+t108 1138 t134 = t20+t123 1139 t135 = t127+t124 1140 t136 = 1.3333333333333333d+0*t129*t135+1.3333333333333333d+0 1141 1 *t126*t134 1142 t137 = t78+t74+t68+1.923661050931536d+0*t136*t61+1.125000000 1143 1 0000002d+0*t136*t54+1.1250000000000002d+0*t133*t23+t104 1144 t138 = 1/t1**2.3333333333333334d+0 1145 t139 = 1/t6**5 1146 t140 = 1/t66**2 1147 t141 = -1.2448480831567728d+0*t138*t139*t140 1148 t142 = 1/t6**3 1149 t143 = 3.289159980064472d-2*t138*t142*t67 1150 t144 = 1/t1**1.3333333333333336d+0 1151 t145 = 1/t3**5 1152 t146 = -3.1320428547321943d-2*t144*t145*t65*t67 1153 t147 = 1/t1**1.6666666666666669d+0 1154 t148 = -4.176057139642926d-2*t147*t64*t65*t67 1155 t149 = 9.690227711544375d-4*t13*t15*t69*t71*t73 1156 t150 = 5.011795824473985d-2*t13*t15*t71*t75*t77 1157 t151 = t71**2 1158 t152 = 1/t13**2 1159 t153 = 2.7571132928862224d-1/t1**2.333333333333333d+0 1160 t154 = 3.262020733413577d-1*t147*t64+t153+2.4465155500601823 1161 1 d-1*t144*t145 1162 t155 = 5.250822119331622d-1*t15*t63*t64*t71*t72*t9+1.7502740 1163 1 397772074d-1*t147*t15*t64*t9+1.3127055298329054d-1*t144*t 1164 2 145*t15*t9-1.0d+0*t10*t15*t154*t72+2.0d+0*t10*t15*t151*t1 1165 3 52+3.446391616107778d-2*t138*t15 1166 t156 = 9.690227711544375d-4*t14*t155*t69 1167 t157 = 1/t9**3 1168 t158 = 2.544083100456872d-4*t14*t157*t63*t64*t73 1169 t159 = 1/t1**2.6666666666666666d+0 1170 t160 = 4.135669939329334d-1*t15*t71*t72*t75*t76+2.7571132928 1171 1 862224d-1*t15*t159*t75-6.203504908994001d-1*t15*t154*t17* 1172 2 t72+1.2407009817988002d+0*t15*t151*t152*t17 1173 t161 = 5.011795824473985d-2*t14*t160*t75 1174 t162 = 1/t1**9.999999999999999d-1 1175 t163 = 1.670598608157995d-2*t14*t162*t75*t77 1176 t164 = 1/t35**5 1177 t165 = 1/t83**2 1178 t166 = 1/t35**3 1179 t167 = 1/t37**5 1180 t168 = 1/t86**2 1181 t169 = 1/t37**3 1182 t170 = t89**2 1183 t171 = 1/t58**2 1184 t172 = 6.178834917961894d-1*t147*t64+t153+4.63412618847142d- 1185 1 1*t144*t145 1186 t173 = t94**2 1187 t174 = 1/t41**2 1188 t175 = 1.1439791123983827d+0*t147*t64+t153+8.57984334298787d 1189 1 -1*t144*t145 1190 t176 = 5.250822119331622d-1*t39*t43*t63*t64*t94*t95-1.0d+0*t 1191 1 175*t40*t43*t95+1.7502740397772074d-1*t147*t39*t43*t64+2. 1192 2 0d+0*t173*t174*t40*t43+1.3127055298329054d-1*t144*t145*t3 1193 3 9*t43+3.446391616107778d-2*t138*t43 1194 t177 = 1/t39**3 1195 t178 = 4.135669939329334d-1*t43*t75*t76*t94*t95-6.2035049089 1196 1 94001d-1*t17*t175*t43*t95+2.7571132928862224d-1*t159*t43* 1197 2 t75+1.2407009817988002d+0*t17*t173*t174*t43 1198 t179 = t99**2 1199 t180 = 1/t48**2 1200 t181 = 1.761046976492036d+0*t147*t64+t153+1.320785232369027d 1201 1 +0*t144*t145 1202 t182 = 5.250822119331622d-1*t100*t46*t50*t63*t64*t99+1.75027 1203 1 40397772074d-1*t147*t46*t50*t64-1.0d+0*t100*t181*t47*t50+ 1204 2 2.0d+0*t179*t180*t47*t50+1.3127055298329054d-1*t144*t145* 1205 3 t46*t50+3.446391616107778d-2*t138*t50 1206 t183 = 1/t46**3 1207 t184 = 4.135669939329334d-1*t100*t50*t75*t76*t99+2.757113292 1208 1 8862224d-1*t159*t50*t75-6.203504908994001d-1*t100*t17*t18 1209 2 1*t50+1.2407009817988002d+0*t17*t179*t180*t50 1210 t185 = 1.923661050931536d+0*t23*(-2.667310007273315d-3*t101* 1211 1 t48*t50*t98*t99-2.5058979122369923d-2*t102*t48*t50*t75*t9 1212 2 9-2.667310007273315d-3*t182*t49*t98+5.011795824473985d-2* 1213 3 t41*t43*t75*t94*t97+1.670598608157995d-2*t162*t42*t75*t97 1214 4 +4.431373767749538d-3*t41*t43*t93*t94*t96+1.1634177699362 1215 5 593d-3*t177*t42*t63*t64*t96+4.431373767749538d-3*t176*t42 1216 6 *t93+2.5058979122369923d-2*t58*t60*t75*t89*t92+8.35299304 1217 7 0789976d-3*t162*t59*t75*t92+2.2478670955426108d-3*t58*t60 1218 8 *t88*t89*t91+5.901575133296435d-4*t59*t63*t64*t91/t56**3+ 1219 9 2.5058979122369923d-2*t59*t75*(4.135669939329334d-1*t60*t 1220 : 75*t76*t89*t90-6.203504908994001d-1*t17*t172*t60*t90+2.75 1221 ; 71132928862224d-1*t159*t60*t75+1.2407009817988002d+0*t17* 1222 < t170*t171*t60)+2.2478670955426108d-3*t59*t88*(5.250822119 1223 = 331622d-1*t56*t60*t63*t64*t89*t90-1.0d+0*t172*t57*t60*t90 1224 > +1.7502740397772074d-1*t147*t56*t60*t64+2.0d+0*t170*t171* 1225 ? t57*t60+1.3127055298329054d-1*t144*t145*t56*t60+3.4463916 1226 @ 16107778d-2*t138*t60)+1.2690536516754763d-1*t147*t64*t85* 1227 1 t87+9.517902387566071d-2*t144*t145*t85*t87-9.995362477254 1228 2 237d-2*t138*t169*t87-1.6127625339649027d-1*t147*t64*t82*t 1229 3 84-1.2095719004736769d-1*t144*t145*t82*t84+1.270249377985 1230 4 834d-1*t138*t166*t84-4.3465070592240396d-2*t147*t64*t79*t 1231 5 81-3.2598802944180294d-2*t144*t145*t79*t81+3.423410311260 1232 6 6934d-2*t138*t81/t55**3-7.662163788798045d-1*t138/(t55**5 1233 7 *t80**2)-5.011795824473985d-2*t13*t15*t71*t75*t77-1.67059 1234 8 8608157995d-2*t14*t162*t75*t77-2.5058979122369923d-2*t184 1235 9 *t49*t75-8.352993040789976d-3*t102*t162*t49*t75+5.0117958 1236 : 24473985d-2*t178*t42*t75-5.011795824473985d-2*t14*t160*t7 1237 ; 5-9.690227711544375d-4*t13*t15*t69*t71*t73-2.544083100456 1238 < 872d-4*t14*t157*t63*t64*t73-9.690227711544375d-4*t14*t155 1239 = *t69+4.176057139642926d-2*t147*t64*t65*t67+3.132042854732 1240 > 1943d-2*t144*t145*t65*t67-3.289159980064472d-2*t138*t142* 1241 ? t67-7.002785192652656d-4*t101*t183*t49*t63*t64+1.37220972 1242 @ 9363942d-1*t138*t167*t168-2.560822746052464d-4*t138*t164* 1243 1 t165+1.2448480831567728d+0*t138*t139*t140) 1244 t186 = 1/t24**5 1245 t187 = 1/t106**2 1246 t188 = 2.255165148260897d-1*t138*t186*t187 1247 t189 = 1/t24**3 1248 t190 = -5.035668532593766d-3*t107*t138*t189 1249 t191 = 4.795123904554167d-3*t105*t107*t144*t145 1250 t192 = 6.393498539405557d-3*t105*t107*t147*t64 1251 t193 = -3.6490335179177674d-4*t109*t110*t112*t28*t30 1252 t194 = -2.722148880047894d-2*t110*t114*t28*t30*t75 1253 t195 = t110**2 1254 t196 = 1/t28**2 1255 t197 = 9.349526351979897d-2*t147*t64+t153+7.012144763984922d 1256 1 -2*t144*t145 1257 t198 = 5.250822119331622d-1*t110*t111*t26*t30*t63*t64+1.7502 1258 1 740397772074d-1*t147*t26*t30*t64-1.0d+0*t111*t197*t27*t30 1259 2 +2.0d+0*t195*t196*t27*t30+1.3127055298329054d-1*t144*t145 1260 3 *t26*t30+3.446391616107778d-2*t138*t30 1261 t199 = -3.6490335179177674d-4*t109*t198*t29 1262 t200 = 1/t26**3 1263 t201 = -9.580212955032547d-5*t112*t200*t29*t63*t64 1264 t202 = 4.135669939329334d-1*t110*t111*t30*t75*t76+2.75711329 1265 1 28862224d-1*t159*t30*t75-6.203504908994001d-1*t111*t17*t1 1266 2 97*t30+1.2407009817988002d+0*t17*t195*t196*t30 1267 t203 = -2.722148880047894d-2*t202*t29*t75 1268 t204 = -9.073829600159646d-3*t114*t162*t29*t75 1269 t205 = -8*t116*t118*t33 1270 t206 = t33*t34*(1.709920934161365d+0*(2.667310007273315d-3*t 1271 1 101*t48*t50*t98*t99+2.5058979122369923d-2*t102*t48*t50*t7 1272 2 5*t99+2.667310007273315d-3*t182*t49*t98-5.011795824473985 1273 3 d-2*t41*t43*t75*t94*t97-1.670598608157995d-2*t162*t42*t75 1274 4 *t97-4.431373767749538d-3*t41*t43*t93*t94*t96-1.163417769 1275 5 9362593d-3*t177*t42*t63*t64*t96-4.431373767749538d-3*t176 1276 6 *t42*t93-1.2690536516754763d-1*t147*t64*t85*t87-9.5179023 1277 7 87566071d-2*t144*t145*t85*t87+9.995362477254237d-2*t138*t 1278 8 169*t87+1.6127625339649027d-1*t147*t64*t82*t84+1.20957190 1279 9 04736769d-1*t144*t145*t82*t84-1.270249377985834d-1*t138*t 1280 : 166*t84+2.5058979122369923d-2*t184*t49*t75+8.352993040789 1281 ; 976d-3*t102*t162*t49*t75-5.011795824473985d-2*t178*t42*t7 1282 < 5+7.002785192652656d-4*t101*t183*t49*t63*t64-1.3722097293 1283 = 63942d-1*t138*t167*t168+2.560822746052464d-4*t138*t164*t1 1284 > 65)+2.722148880047894d-2*t110*t114*t28*t30*t75+2.72214888 1285 ? 0047894d-2*t202*t29*t75+9.073829600159646d-3*t114*t162*t2 1286 @ 9*t75+9.580212955032547d-5*t112*t200*t29*t63*t64-6.393498 1287 1 539405557d-3*t105*t107*t147*t64+3.6490335179177674d-4*t10 1288 2 9*t110*t112*t28*t30+3.6490335179177674d-4*t109*t198*t29+5 1289 3 .035668532593766d-3*t107*t138*t189-2.255165148260897d-1*t 1290 4 138*t186*t187-4.795123904554167d-3*t105*t107*t144*t145) 1291 t207 = 20*t33*t53/t1**6 1292 t208 = t19**2 1293 t209 = 12*t208*t34*t53 1294 t210 = 1/t21**6.666666666666666d-1 1295 t211 = 1/t1**3 1296 t212 = -2*t19*t211 1297 t213 = 2*t122 1298 t214 = 1/t22**6.666666666666666d-1 1299 t215 = 2*t19*t211 1300 t216 = -2*t122 1301 t217 = 1.3333333333333333d+0*t129*(t216+t215)+4.444444444444 1302 1 444d-1*t128**2*t214+1.3333333333333333d+0*t126*(t213+t212 1303 2 )+4.444444444444444d-1*t125**2*t210 1304 t218 = 4.444444444444444d-1*t128*t135*t214+2.666666666666666 1305 1 6d+0*t129*t19*t211-2.6666666666666666d+0*t126*t19*t211+4. 1306 2 444444444444444d-1*t125*t134*t210 1307 t219 = 1.3333333333333333d+0*t126*(t216+t212)+1.333333333333 1308 1 3333d+0*t129*(t215+t213)+4.444444444444444d-1*t135**2*t21 1309 2 4+4.444444444444444d-1*t134**2*t210 1310 fnc(iq) = 1.0d+0*t1*t62*wght+fnc(iq) 1311 Amat(iq,D1_RA) = 1.0d+0*t1*t131*wght+t132+Amat(iq,D1_RA) 1312 Amat(iq,D1_RB) = 1.0d+0*t1*t137*wght+t132+Amat(iq,D1_RB) 1313 Amat2(iq,D2_RA_RA) = 1.0d+0*t1*(1.923661050931536d+0*t217*t6 1314 1 1+1.1250000000000002d+0*t217*t54+1.1250000000000002d+0*t2 1315 2 3*(-32*t118*t120*t53+8*t116*t120*t34+t209+t207+t206+t205+ 1316 3 t204+t203+t201+t199+t194+t193+t192+t191+t190+t188)+t185+t 1317 4 163+t161+t158+t156+t150+t149+t148+t146+t143+t141+2.250000 1318 5 0000000003d+0*t121*t130+3.847322101863072d+0*t103*t130)*w 1319 6 ght+2.0d+0*t131*wght+Amat2(iq,D2_RA_RA) 1320 Amat2(iq,D2_RA_RB) = 1.0d+0*t1*(1.923661050931536d+0*t218*t6 1321 1 1+1.1250000000000002d+0*t218*t54+1.1250000000000002d+0*t2 1322 2 3*(-12*t208*t34*t53+t207+t206+t205+t204+t203+t201+t199+t1 1323 3 94+t193+t192+t191+t190+t188)+t185+t163+t161+t158+t156+t15 1324 4 0+t149+t148+t146+t143+t141+1.1250000000000002d+0*t121*t13 1325 5 6+1.923661050931536d+0*t103*t136+1.1250000000000002d+0*t1 1326 6 30*t133+1.923661050931536d+0*t103*t130)*wght+1.0d+0*t137* 1327 7 wght+1.0d+0*t131*wght+Amat2(iq,D2_RA_RB) 1328 Amat2(iq,D2_RB_RB) = 1.0d+0*t1*(1.923661050931536d+0*t219*t6 1329 1 1+1.1250000000000002d+0*t219*t54+1.1250000000000002d+0*t2 1330 2 3*(32*t118*t120*t53-8*t116*t120*t34+t209+t207+t206+t205+t 1331 3 204+t203+t201+t199+t194+t193+t192+t191+t190+t188)+t185+t1 1332 4 63+t161+t158+t156+t150+t149+t148+t146+t143+t141+2.2500000 1333 5 000000003d+0*t133*t136+3.847322101863072d+0*t103*t136)*wg 1334 6 ht+2.0d+0*t137*wght+Amat2(iq,D2_RB_RB) 1335 elseif (rhoa.gt.tol_rho.and.rhob.le.tol_rho) then 1336 t1 = rhoa**3.333333333333333d-1 1337 t2 = t1**5.0d-1 1338 t3 = 1/t2 1339 t4 = 1/t1 1340 t5 = 6.203504908994001d-1*t4 1341 t6 = t5+2.935818660072219d+0*t3+1.29352d+1 1342 t7 = abs(t6) 1343 t8 = 1/t7 1344 t9 = abs(t4) 1345 t10 = log(6.203504908994001d-1*t8*t9) 1346 t11 = 7.876233178997433d-1*t3 1347 t12 = t11+1.0498d-1 1348 t13 = t12**2 1349 t14 = log(1.0d+0*t13*t8) 1350 t15 = 1.5752466357994865d+0*t3 1351 t16 = t15+3.72744d+0 1352 t17 = atan(6.15199081975908d+0/t16) 1353 t18 = t5+8.414573716781907d-1*t3+1.14813d+1 1354 t19 = abs(t18) 1355 t20 = 1/t19 1356 t21 = log(6.203504908994001d-1*t20*t9) 1357 t22 = t11+2.28344d-1 1358 t23 = t22**2 1359 t24 = log(1.0d+0*t20*t23) 1360 t25 = t15+1.0683499999999999d+0 1361 t26 = atan(6.692072046645942d+0/t25) 1362 t27 = t5+1.0295812011585444d+1*t3+4.2719799999999997d+1 1363 t28 = abs(t27) 1364 t29 = 1/t28 1365 t30 = log(6.203504908994001d-1*t29*t9) 1366 t31 = t5+1.5849422788428325d+1*t3+1.01578d+2 1367 t32 = abs(t31) 1368 t33 = 1/t32 1369 t34 = log(6.203504908994001d-1*t33*t9) 1370 t35 = t11+4.09286d-1 1371 t36 = t35**2 1372 t37 = log(1.0d+0*t29*t36) 1373 t38 = t11+7.43294d-1 1374 t39 = t38**2 1375 t40 = log(1.0d+0*t33*t39) 1376 t41 = t15+1.3072d+1 1377 t42 = atan(4.4899888641576796d-2/t41) 1378 t43 = t15+2.0123100000000002d+1 1379 t44 = atan(1.171685277708971d+0/t43) 1380 t45 = t5+5.560951426165704d+0*t3+1.8057800000000002d+1 1381 t46 = abs(t45) 1382 t47 = 1/t46 1383 t48 = t11+3.25d-1 1384 t49 = t48**2 1385 t50 = t15+7.06042d+0 1386 t51 = 9.99999999999999d-1*(1.554535d-2*log(6.203504908994001 1387 1 d-1*t47*t9)+5.249139316978092d-2*atan(4.7309269095601136d 1388 2 +0/t50)+2.2478670955426108d-3*log(1.0d+0*t47*t49)-6.18818 1389 3 0297906176d-1*t44+2.052197293770518d+1*t42-2.667310007273 1390 4 315d-3*t40+4.431373767749538d-3*t37-1.554535d-2*t34+3.109 1391 5 07d-2*t30-3.8783294878113006d-2*t17-9.690227711544375d-4* 1392 6 t14-3.10907d-2*t10)+5.848223622634643d-1*(1.0d+0*(1.70992 1393 7 0934161365d+0*(6.188180297906176d-1*t44-2.052197293770518 1394 8 d+1*t42+2.667310007273315d-3*t40-4.431373767749538d-3*t37 1395 9 +1.554535d-2*t34-3.10907d-2*t30)+5.458482358638966d-3*t26 1396 : +3.6490335179177674d-4*t24+1.688686394038963d-2*t21)-5.45 1397 ; 8482358638966d-3*t26-3.6490335179177674d-4*t24-1.68868639 1398 < 4038963d-2*t21)+3.8783294878113006d-2*t17+9.6902277115443 1399 = 75d-4*t14+3.10907d-2*t10 1400 t52 = 1/t9 1401 t53 = -2.067834969664667d-1/rhoa**1.3333333333333333d+0 1402 t54 = 1/t2**3 1403 t55 = 1/rhoa**6.666666666666667d-1 1404 t56 = t53-4.8930311001203647d-1*t54*t55 1405 t57 = 1/t6 1406 t58 = 1/rhoa**1.6666666666666666d+0 1407 t59 = -6.203504908994001d-1*t56*t57*t8*t9-2.067834969664667d 1408 1 -1*t52*t58*t8 1409 t60 = 1/t16**2 1410 t61 = 3.784699104639999d+1*t60+1 1411 t62 = 1/t61 1412 t63 = 1/t13 1413 t64 = -1.0d+0*t13*t56*t57*t8-2.625411059665811d-1*t12*t54*t5 1414 1 5*t8 1415 t65 = t53-9.26825237694284d-1*t54*t55 1416 t66 = 1/t45 1417 t67 = -6.203504908994001d-1*t47*t65*t66*t9-2.067834969664667 1418 1 d-1*t47*t52*t58 1419 t68 = t53-1.715968668597574d+0*t54*t55 1420 t69 = 1/t27 1421 t70 = -6.203504908994001d-1*t29*t68*t69*t9-2.067834969664667 1422 1 d-1*t29*t52*t58 1423 t71 = t53-2.641570464738054d+0*t54*t55 1424 t72 = 1/t31 1425 t73 = -6.203504908994001d-1*t33*t71*t72*t9-2.067834969664667 1426 1 d-1*t33*t52*t58 1427 t74 = 1/t50**2 1428 t75 = 2.238166942360001d+1*t74+1 1429 t76 = 1/t75 1430 t77 = 1/t41**2 1431 t78 = 2.016000000025997d-3*t77+1 1432 t79 = 1/t78 1433 t80 = 1/t43**2 1434 t81 = 1.3728463899999485d+0*t80+1 1435 t82 = 1/t81 1436 t83 = 1/t49 1437 t84 = -1.0d+0*t47*t49*t65*t66-2.625411059665811d-1*t47*t48*t 1438 1 54*t55 1439 t85 = 1/t36 1440 t86 = -1.0d+0*t29*t36*t68*t69-2.625411059665811d-1*t29*t35*t 1441 1 54*t55 1442 t87 = 1/t39 1443 t88 = -1.0d+0*t33*t39*t71*t72-2.625411059665811d-1*t33*t38*t 1444 1 54*t55 1445 t89 = t53-1.4024289527969844d-1*t54*t55 1446 t90 = 1/t18 1447 t91 = -6.203504908994001d-1*t20*t89*t9*t90-2.067834969664667 1448 1 d-1*t20*t52*t58 1449 t92 = 1/t25**2 1450 t93 = 4.4783828277500004d+1*t92+1 1451 t94 = 1/t93 1452 t95 = 1/t23 1453 t96 = -1.0d+0*t20*t23*t89*t90-2.625411059665811d-1*t20*t22*t 1454 1 54*t55 1455 t97 = 5.848223622634643d-1*(1.0d+0*(3.6490335179177674d-4*t1 1456 1 9*t95*t96+9.590247809108334d-3*t54*t55*t92*t94+2.72214888 1457 2 0047894d-2*t19*t52*t91+1.709920934161365d+0*(2.6673100072 1458 3 73315d-3*t32*t87*t88-4.431373767749538d-3*t28*t85*t86+1.9 1459 4 035804775132142d-1*t54*t55*t80*t82-2.4191438009473537d-1* 1460 5 t54*t55*t77*t79+2.5058979122369923d-2*t32*t52*t73-5.01179 1461 6 5824473985d-2*t28*t52*t70))-3.6490335179177674d-4*t19*t95 1462 7 *t96-9.590247809108334d-3*t54*t55*t92*t94-2.7221488800478 1463 8 94d-2*t19*t52*t91)+9.99999999999999d-1*(-2.66731000727331 1464 9 5d-3*t32*t87*t88+4.431373767749538d-3*t28*t85*t86+2.24786 1465 : 70955426108d-3*t46*t83*t84-1.9035804775132142d-1*t54*t55* 1466 ; t80*t82+2.4191438009473537d-1*t54*t55*t77*t79+6.519760588 1467 < 836059d-2*t54*t55*t74*t76-2.5058979122369923d-2*t32*t52*t 1468 = 73+5.011795824473985d-2*t28*t52*t70-9.690227711544375d-4* 1469 > t63*t64*t7-5.011795824473985d-2*t52*t59*t7+2.505897912236 1470 ? 9923d-2*t46*t52*t67-6.264085709464389d-2*t54*t55*t60*t62) 1471 @ +9.690227711544375d-4*t63*t64*t7+5.011795824473985d-2*t52 1472 1 *t59*t7+6.264085709464389d-2*t54*t55*t60*t62 1473 t98 = 1/t61**2 1474 t99 = 1/t16**5 1475 t100 = 1/rhoa**2.3333333333333334d+0 1476 t101 = 1/t16**3 1477 t102 = 1/rhoa**1.6666666666666669d+0 1478 t103 = t56**2 1479 t104 = 1/t6**2 1480 t105 = 2.7571132928862224d-1/rhoa**2.333333333333333d+0 1481 t106 = 1/t2**5 1482 t107 = 1/rhoa**1.3333333333333336d+0 1483 t108 = 3.262020733413577d-1*t102*t54+2.4465155500601823d-1*t 1484 1 106*t107+t105 1485 t109 = 1/rhoa**2.6666666666666666d+0 1486 t110 = -6.203504908994001d-1*t108*t57*t8*t9+1.24070098179880 1487 1 02d+0*t103*t104*t8*t9+4.135669939329334d-1*t52*t56*t57*t5 1488 2 8*t8+2.7571132928862224d-1*t109*t52*t8 1489 t111 = 1/rhoa**9.999999999999999d-1 1490 t112 = 1/t12**3 1491 t113 = 5.250822119331622d-1*t12*t54*t55*t56*t57*t8-1.0d+0*t1 1492 1 08*t13*t57*t8+1.7502740397772074d-1*t102*t12*t54*t8+2.0d+ 1493 2 0*t103*t104*t13*t8+1.3127055298329054d-1*t106*t107*t12*t8 1494 3 +3.446391616107778d-2*t100*t8 1495 t114 = 1/t93**2 1496 t115 = 1/t25**5 1497 t116 = 1/t25**3 1498 t117 = t89**2 1499 t118 = 1/t18**2 1500 t119 = 9.349526351979897d-2*t102*t54+7.012144763984922d-2*t1 1501 1 06*t107+t105 1502 t120 = -6.203504908994001d-1*t119*t20*t9*t90+4.1356699393293 1503 1 34d-1*t20*t52*t58*t89*t90+1.2407009817988002d+0*t117*t118 1504 2 *t20*t9+2.7571132928862224d-1*t109*t20*t52 1505 t121 = 1/t22**3 1506 t122 = 5.250822119331622d-1*t20*t22*t54*t55*t89*t90-1.0d+0*t 1507 1 119*t20*t23*t90+1.7502740397772074d-1*t102*t20*t22*t54+2. 1508 2 0d+0*t117*t118*t20*t23+1.3127055298329054d-1*t106*t107*t2 1509 3 0*t22+3.446391616107778d-2*t100*t20 1510 t123 = 1/t78**2 1511 t124 = 1/t41**5 1512 t125 = 1/t41**3 1513 t126 = 1/t81**2 1514 t127 = 1/t43**5 1515 t128 = 1/t43**3 1516 t129 = t68**2 1517 t130 = 1/t27**2 1518 t131 = 1.1439791123983827d+0*t102*t54+8.57984334298787d-1*t1 1519 1 06*t107+t105 1520 t132 = -6.203504908994001d-1*t131*t29*t69*t9+1.2407009817988 1521 1 002d+0*t129*t130*t29*t9+4.135669939329334d-1*t29*t52*t58* 1522 2 t68*t69+2.7571132928862224d-1*t109*t29*t52 1523 t133 = t71**2 1524 t134 = 1/t31**2 1525 t135 = 1.761046976492036d+0*t102*t54+1.320785232369027d+0*t1 1526 1 06*t107+t105 1527 t136 = -6.203504908994001d-1*t135*t33*t72*t9+1.2407009817988 1528 1 002d+0*t133*t134*t33*t9+4.135669939329334d-1*t33*t52*t58* 1529 2 t71*t72+2.7571132928862224d-1*t109*t33*t52 1530 t137 = 1/t35**3 1531 t138 = 1/t38**3 1532 t139 = 5.250822119331622d-1*t29*t35*t54*t55*t68*t69-1.0d+0*t 1533 1 131*t29*t36*t69+1.7502740397772074d-1*t102*t29*t35*t54+2. 1534 2 0d+0*t129*t130*t29*t36+1.3127055298329054d-1*t106*t107*t2 1535 3 9*t35+3.446391616107778d-2*t100*t29 1536 t140 = 5.250822119331622d-1*t33*t38*t54*t55*t71*t72-1.0d+0*t 1537 1 135*t33*t39*t72+1.7502740397772074d-1*t102*t33*t38*t54+2. 1538 2 0d+0*t133*t134*t33*t39+1.3127055298329054d-1*t106*t107*t3 1539 3 3*t38+3.446391616107778d-2*t100*t33 1540 t141 = t65**2 1541 t142 = 1/t45**2 1542 t143 = 6.178834917961894d-1*t102*t54+4.63412618847142d-1*t10 1543 1 6*t107+t105 1544 fnc(iq) = 1.0d+0*rhoa*t51*wght+fnc(iq) 1545 Amat(iq,D1_RA) = 1.0d+0*rhoa*t97*wght+1.0d+0*t51*wght+Amat(i 1546 1 q,D1_RA) 1547 Amat2(iq,D2_RA_RA) = 1.0d+0*rhoa*(9.99999999999999d-1*(1.244 1548 1 8480831567728d+0*t100*t98*t99+2.5058979122369923d-2*t46*t 1549 2 52*(-6.203504908994001d-1*t143*t47*t66*t9+1.2407009817988 1550 3 002d+0*t141*t142*t47*t9+4.135669939329334d-1*t47*t52*t58* 1551 4 t65*t66+2.7571132928862224d-1*t109*t47*t52)-2.66731000727 1552 5 3315d-3*t31*t33*t71*t87*t88-7.002785192652656d-4*t138*t32 1553 6 *t54*t55*t88-2.667310007273315d-3*t140*t32*t87+4.43137376 1554 7 7749538d-3*t27*t29*t68*t85*t86+1.1634177699362593d-3*t137 1555 8 *t28*t54*t55*t86+4.431373767749538d-3*t139*t28*t85+2.2478 1556 9 670955426108d-3*t45*t47*t65*t83*t84+5.901575133296435d-4* 1557 : t46*t54*t55*t84/t48**3+2.2478670955426108d-3*t46*(5.25082 1558 ; 2119331622d-1*t47*t48*t54*t55*t65*t66-1.0d+0*t143*t47*t49 1559 < *t66+1.7502740397772074d-1*t102*t47*t48*t54+2.0d+0*t141*t 1560 = 142*t47*t49+1.3127055298329054d-1*t106*t107*t47*t48+3.446 1561 > 391616107778d-2*t100*t47)*t83+1.2690536516754763d-1*t102* 1562 ? t54*t80*t82+9.517902387566071d-2*t106*t107*t80*t82-9.9953 1563 @ 62477254237d-2*t100*t128*t82-9.690227711544375d-4*t56*t6* 1564 1 t63*t64*t8-5.011795824473985d-2*t52*t56*t59*t6*t8-1.61276 1565 2 25339649027d-1*t102*t54*t77*t79-1.2095719004736769d-1*t10 1566 3 6*t107*t77*t79+1.270249377985834d-1*t100*t125*t79-4.34650 1567 4 70592240396d-2*t102*t54*t74*t76-3.2598802944180294d-2*t10 1568 5 6*t107*t74*t76+3.4234103112606934d-2*t100*t76/t50**3-7.66 1569 6 2163788798045d-1*t100/(t50**5*t75**2)-2.5058979122369923d 1570 7 -2*t31*t33*t52*t71*t73-8.352993040789976d-3*t111*t32*t52* 1571 8 t73+5.011795824473985d-2*t27*t29*t52*t68*t70+1.6705986081 1572 9 57995d-2*t111*t28*t52*t70-2.544083100456872d-4*t112*t54*t 1573 : 55*t64*t7-9.690227711544375d-4*t113*t63*t7-1.670598608157 1574 ; 995d-2*t111*t52*t59*t7-5.011795824473985d-2*t110*t52*t7+2 1575 < .5058979122369923d-2*t45*t47*t52*t65*t67+8.35299304078997 1576 = 6d-3*t111*t46*t52*t67+4.176057139642926d-2*t102*t54*t60*t 1577 > 62+3.1320428547321943d-2*t106*t107*t60*t62-3.289159980064 1578 ? 472d-2*t100*t101*t62-2.5058979122369923d-2*t136*t32*t52+5 1579 @ .011795824473985d-2*t132*t28*t52+1.372209729363942d-1*t10 1580 1 0*t126*t127-2.560822746052464d-4*t100*t123*t124)-1.244848 1581 2 0831567728d+0*t100*t98*t99+5.848223622634643d-1*(1.0d+0*( 1582 3 3.6490335179177674d-4*t18*t20*t89*t95*t96+9.5802129550325 1583 4 47d-5*t121*t19*t54*t55*t96+3.6490335179177674d-4*t122*t19 1584 5 *t95-6.393498539405557d-3*t102*t54*t92*t94-4.795123904554 1585 6 167d-3*t106*t107*t92*t94+5.035668532593766d-3*t100*t116*t 1586 7 94+2.722148880047894d-2*t18*t20*t52*t89*t91+9.07382960015 1587 8 9646d-3*t111*t19*t52*t91+1.709920934161365d+0*(2.66731000 1588 9 7273315d-3*t31*t33*t71*t87*t88+7.002785192652656d-4*t138* 1589 : t32*t54*t55*t88+2.667310007273315d-3*t140*t32*t87-4.43137 1590 ; 3767749538d-3*t27*t29*t68*t85*t86-1.1634177699362593d-3*t 1591 < 137*t28*t54*t55*t86-4.431373767749538d-3*t139*t28*t85-1.2 1592 = 690536516754763d-1*t102*t54*t80*t82-9.517902387566071d-2* 1593 > t106*t107*t80*t82+9.995362477254237d-2*t100*t128*t82+1.61 1594 ? 27625339649027d-1*t102*t54*t77*t79+1.2095719004736769d-1* 1595 @ t106*t107*t77*t79-1.270249377985834d-1*t100*t125*t79+2.50 1596 1 58979122369923d-2*t31*t33*t52*t71*t73+8.352993040789976d- 1597 2 3*t111*t32*t52*t73-5.011795824473985d-2*t27*t29*t52*t68*t 1598 3 70-1.670598608157995d-2*t111*t28*t52*t70+2.50589791223699 1599 4 23d-2*t136*t32*t52-5.011795824473985d-2*t132*t28*t52-1.37 1600 5 2209729363942d-1*t100*t126*t127+2.560822746052464d-4*t100 1601 6 *t123*t124)+2.722148880047894d-2*t120*t19*t52-2.255165148 1602 7 260897d-1*t100*t114*t115)-3.6490335179177674d-4*t18*t20*t 1603 8 89*t95*t96-9.580212955032547d-5*t121*t19*t54*t55*t96-3.64 1604 9 90335179177674d-4*t122*t19*t95+6.393498539405557d-3*t102* 1605 : t54*t92*t94+4.795123904554167d-3*t106*t107*t92*t94-5.0356 1606 ; 68532593766d-3*t100*t116*t94-2.722148880047894d-2*t18*t20 1607 < *t52*t89*t91-9.073829600159646d-3*t111*t19*t52*t91-2.7221 1608 = 48880047894d-2*t120*t19*t52+2.255165148260897d-1*t100*t11 1609 > 4*t115)+9.690227711544375d-4*t56*t6*t63*t64*t8+5.01179582 1610 ? 4473985d-2*t52*t56*t59*t6*t8+2.544083100456872d-4*t112*t5 1611 @ 4*t55*t64*t7+9.690227711544375d-4*t113*t63*t7+1.670598608 1612 1 157995d-2*t111*t52*t59*t7+5.011795824473985d-2*t110*t52*t 1613 2 7-4.176057139642926d-2*t102*t54*t60*t62-3.132042854732194 1614 3 3d-2*t106*t107*t60*t62+3.289159980064472d-2*t100*t101*t62 1615 4 )*wght+2.0d+0*t97*wght+Amat2(iq,D2_RA_RA) 1616 elseif (rhoa.le.tol_rho.and.rhob.gt.tol_rho) then 1617 t1 = rhob**3.333333333333333d-1 1618 t2 = t1**5.0d-1 1619 t3 = 1/t2 1620 t4 = 1/t1 1621 t5 = 6.203504908994001d-1*t4 1622 t6 = t5+2.935818660072219d+0*t3+1.29352d+1 1623 t7 = abs(t6) 1624 t8 = 1/t7 1625 t9 = abs(t4) 1626 t10 = log(6.203504908994001d-1*t8*t9) 1627 t11 = 7.876233178997433d-1*t3 1628 t12 = t11+1.0498d-1 1629 t13 = t12**2 1630 t14 = log(1.0d+0*t13*t8) 1631 t15 = 1.5752466357994865d+0*t3 1632 t16 = t15+3.72744d+0 1633 t17 = atan(6.15199081975908d+0/t16) 1634 t18 = t5+8.414573716781907d-1*t3+1.14813d+1 1635 t19 = abs(t18) 1636 t20 = 1/t19 1637 t21 = log(6.203504908994001d-1*t20*t9) 1638 t22 = t11+2.28344d-1 1639 t23 = t22**2 1640 t24 = log(1.0d+0*t20*t23) 1641 t25 = t15+1.0683499999999999d+0 1642 t26 = atan(6.692072046645942d+0/t25) 1643 t27 = t5+1.0295812011585444d+1*t3+4.2719799999999997d+1 1644 t28 = abs(t27) 1645 t29 = 1/t28 1646 t30 = log(6.203504908994001d-1*t29*t9) 1647 t31 = t5+1.5849422788428325d+1*t3+1.01578d+2 1648 t32 = abs(t31) 1649 t33 = 1/t32 1650 t34 = log(6.203504908994001d-1*t33*t9) 1651 t35 = t11+4.09286d-1 1652 t36 = t35**2 1653 t37 = log(1.0d+0*t29*t36) 1654 t38 = t11+7.43294d-1 1655 t39 = t38**2 1656 t40 = log(1.0d+0*t33*t39) 1657 t41 = t15+1.3072d+1 1658 t42 = atan(4.4899888641576796d-2/t41) 1659 t43 = t15+2.0123100000000002d+1 1660 t44 = atan(1.171685277708971d+0/t43) 1661 t45 = t5+5.560951426165704d+0*t3+1.8057800000000002d+1 1662 t46 = abs(t45) 1663 t47 = 1/t46 1664 t48 = t11+3.25d-1 1665 t49 = t48**2 1666 t50 = t15+7.06042d+0 1667 t51 = 9.99999999999999d-1*(1.554535d-2*log(6.203504908994001 1668 1 d-1*t47*t9)+5.249139316978092d-2*atan(4.7309269095601136d 1669 2 +0/t50)+2.2478670955426108d-3*log(1.0d+0*t47*t49)-6.18818 1670 3 0297906176d-1*t44+2.052197293770518d+1*t42-2.667310007273 1671 4 315d-3*t40+4.431373767749538d-3*t37-1.554535d-2*t34+3.109 1672 5 07d-2*t30-3.8783294878113006d-2*t17-9.690227711544375d-4* 1673 6 t14-3.10907d-2*t10)+5.848223622634643d-1*(1.0d+0*(1.70992 1674 7 0934161365d+0*(6.188180297906176d-1*t44-2.052197293770518 1675 8 d+1*t42+2.667310007273315d-3*t40-4.431373767749538d-3*t37 1676 9 +1.554535d-2*t34-3.10907d-2*t30)+5.458482358638966d-3*t26 1677 : +3.6490335179177674d-4*t24+1.688686394038963d-2*t21)-5.45 1678 ; 8482358638966d-3*t26-3.6490335179177674d-4*t24-1.68868639 1679 < 4038963d-2*t21)+3.8783294878113006d-2*t17+9.6902277115443 1680 = 75d-4*t14+3.10907d-2*t10 1681 t52 = 1/t9 1682 t53 = -2.067834969664667d-1/rhob**1.3333333333333333d+0 1683 t54 = 1/t2**3 1684 t55 = 1/rhob**6.666666666666667d-1 1685 t56 = t53-4.8930311001203647d-1*t54*t55 1686 t57 = 1/t6 1687 t58 = 1/rhob**1.6666666666666666d+0 1688 t59 = -6.203504908994001d-1*t56*t57*t8*t9-2.067834969664667d 1689 1 -1*t52*t58*t8 1690 t60 = 1/t16**2 1691 t61 = 3.784699104639999d+1*t60+1 1692 t62 = 1/t61 1693 t63 = 1/t13 1694 t64 = -1.0d+0*t13*t56*t57*t8-2.625411059665811d-1*t12*t54*t5 1695 1 5*t8 1696 t65 = t53-9.26825237694284d-1*t54*t55 1697 t66 = 1/t45 1698 t67 = -6.203504908994001d-1*t47*t65*t66*t9-2.067834969664667 1699 1 d-1*t47*t52*t58 1700 t68 = t53-1.715968668597574d+0*t54*t55 1701 t69 = 1/t27 1702 t70 = -6.203504908994001d-1*t29*t68*t69*t9-2.067834969664667 1703 1 d-1*t29*t52*t58 1704 t71 = t53-2.641570464738054d+0*t54*t55 1705 t72 = 1/t31 1706 t73 = -6.203504908994001d-1*t33*t71*t72*t9-2.067834969664667 1707 1 d-1*t33*t52*t58 1708 t74 = 1/t50**2 1709 t75 = 2.238166942360001d+1*t74+1 1710 t76 = 1/t75 1711 t77 = 1/t41**2 1712 t78 = 2.016000000025997d-3*t77+1 1713 t79 = 1/t78 1714 t80 = 1/t43**2 1715 t81 = 1.3728463899999485d+0*t80+1 1716 t82 = 1/t81 1717 t83 = 1/t49 1718 t84 = -1.0d+0*t47*t49*t65*t66-2.625411059665811d-1*t47*t48*t 1719 1 54*t55 1720 t85 = 1/t36 1721 t86 = -1.0d+0*t29*t36*t68*t69-2.625411059665811d-1*t29*t35*t 1722 1 54*t55 1723 t87 = 1/t39 1724 t88 = -1.0d+0*t33*t39*t71*t72-2.625411059665811d-1*t33*t38*t 1725 1 54*t55 1726 t89 = t53-1.4024289527969844d-1*t54*t55 1727 t90 = 1/t18 1728 t91 = -6.203504908994001d-1*t20*t89*t9*t90-2.067834969664667 1729 1 d-1*t20*t52*t58 1730 t92 = 1/t25**2 1731 t93 = 4.4783828277500004d+1*t92+1 1732 t94 = 1/t93 1733 t95 = 1/t23 1734 t96 = -1.0d+0*t20*t23*t89*t90-2.625411059665811d-1*t20*t22*t 1735 1 54*t55 1736 t97 = 5.848223622634643d-1*(1.0d+0*(3.6490335179177674d-4*t1 1737 1 9*t95*t96+9.590247809108334d-3*t54*t55*t92*t94+2.72214888 1738 2 0047894d-2*t19*t52*t91+1.709920934161365d+0*(2.6673100072 1739 3 73315d-3*t32*t87*t88-4.431373767749538d-3*t28*t85*t86+1.9 1740 4 035804775132142d-1*t54*t55*t80*t82-2.4191438009473537d-1* 1741 5 t54*t55*t77*t79+2.5058979122369923d-2*t32*t52*t73-5.01179 1742 6 5824473985d-2*t28*t52*t70))-3.6490335179177674d-4*t19*t95 1743 7 *t96-9.590247809108334d-3*t54*t55*t92*t94-2.7221488800478 1744 8 94d-2*t19*t52*t91)+9.99999999999999d-1*(-2.66731000727331 1745 9 5d-3*t32*t87*t88+4.431373767749538d-3*t28*t85*t86+2.24786 1746 : 70955426108d-3*t46*t83*t84-1.9035804775132142d-1*t54*t55* 1747 ; t80*t82+2.4191438009473537d-1*t54*t55*t77*t79+6.519760588 1748 < 836059d-2*t54*t55*t74*t76-2.5058979122369923d-2*t32*t52*t 1749 = 73+5.011795824473985d-2*t28*t52*t70-9.690227711544375d-4* 1750 > t63*t64*t7-5.011795824473985d-2*t52*t59*t7+2.505897912236 1751 ? 9923d-2*t46*t52*t67-6.264085709464389d-2*t54*t55*t60*t62) 1752 @ +9.690227711544375d-4*t63*t64*t7+5.011795824473985d-2*t52 1753 1 *t59*t7+6.264085709464389d-2*t54*t55*t60*t62 1754 t98 = 1/t61**2 1755 t99 = 1/t16**5 1756 t100 = 1/rhob**2.3333333333333334d+0 1757 t101 = 1/t16**3 1758 t102 = 1/rhob**1.6666666666666669d+0 1759 t103 = t56**2 1760 t104 = 1/t6**2 1761 t105 = 2.7571132928862224d-1/rhob**2.333333333333333d+0 1762 t106 = 1/t2**5 1763 t107 = 1/rhob**1.3333333333333336d+0 1764 t108 = 3.262020733413577d-1*t102*t54+2.4465155500601823d-1*t 1765 1 106*t107+t105 1766 t109 = 1/rhob**2.6666666666666666d+0 1767 t110 = -6.203504908994001d-1*t108*t57*t8*t9+1.24070098179880 1768 1 02d+0*t103*t104*t8*t9+4.135669939329334d-1*t52*t56*t57*t5 1769 2 8*t8+2.7571132928862224d-1*t109*t52*t8 1770 t111 = 1/rhob**9.999999999999999d-1 1771 t112 = 1/t12**3 1772 t113 = 5.250822119331622d-1*t12*t54*t55*t56*t57*t8-1.0d+0*t1 1773 1 08*t13*t57*t8+1.7502740397772074d-1*t102*t12*t54*t8+2.0d+ 1774 2 0*t103*t104*t13*t8+1.3127055298329054d-1*t106*t107*t12*t8 1775 3 +3.446391616107778d-2*t100*t8 1776 t114 = 1/t93**2 1777 t115 = 1/t25**5 1778 t116 = 1/t25**3 1779 t117 = t89**2 1780 t118 = 1/t18**2 1781 t119 = 9.349526351979897d-2*t102*t54+7.012144763984922d-2*t1 1782 1 06*t107+t105 1783 t120 = -6.203504908994001d-1*t119*t20*t9*t90+4.1356699393293 1784 1 34d-1*t20*t52*t58*t89*t90+1.2407009817988002d+0*t117*t118 1785 2 *t20*t9+2.7571132928862224d-1*t109*t20*t52 1786 t121 = 1/t22**3 1787 t122 = 5.250822119331622d-1*t20*t22*t54*t55*t89*t90-1.0d+0*t 1788 1 119*t20*t23*t90+1.7502740397772074d-1*t102*t20*t22*t54+2. 1789 2 0d+0*t117*t118*t20*t23+1.3127055298329054d-1*t106*t107*t2 1790 3 0*t22+3.446391616107778d-2*t100*t20 1791 t123 = 1/t78**2 1792 t124 = 1/t41**5 1793 t125 = 1/t41**3 1794 t126 = 1/t81**2 1795 t127 = 1/t43**5 1796 t128 = 1/t43**3 1797 t129 = t68**2 1798 t130 = 1/t27**2 1799 t131 = 1.1439791123983827d+0*t102*t54+8.57984334298787d-1*t1 1800 1 06*t107+t105 1801 t132 = -6.203504908994001d-1*t131*t29*t69*t9+1.2407009817988 1802 1 002d+0*t129*t130*t29*t9+4.135669939329334d-1*t29*t52*t58* 1803 2 t68*t69+2.7571132928862224d-1*t109*t29*t52 1804 t133 = t71**2 1805 t134 = 1/t31**2 1806 t135 = 1.761046976492036d+0*t102*t54+1.320785232369027d+0*t1 1807 1 06*t107+t105 1808 t136 = -6.203504908994001d-1*t135*t33*t72*t9+1.2407009817988 1809 1 002d+0*t133*t134*t33*t9+4.135669939329334d-1*t33*t52*t58* 1810 2 t71*t72+2.7571132928862224d-1*t109*t33*t52 1811 t137 = 1/t35**3 1812 t138 = 1/t38**3 1813 t139 = 5.250822119331622d-1*t29*t35*t54*t55*t68*t69-1.0d+0*t 1814 1 131*t29*t36*t69+1.7502740397772074d-1*t102*t29*t35*t54+2. 1815 2 0d+0*t129*t130*t29*t36+1.3127055298329054d-1*t106*t107*t2 1816 3 9*t35+3.446391616107778d-2*t100*t29 1817 t140 = 5.250822119331622d-1*t33*t38*t54*t55*t71*t72-1.0d+0*t 1818 1 135*t33*t39*t72+1.7502740397772074d-1*t102*t33*t38*t54+2. 1819 2 0d+0*t133*t134*t33*t39+1.3127055298329054d-1*t106*t107*t3 1820 3 3*t38+3.446391616107778d-2*t100*t33 1821 t141 = t65**2 1822 t142 = 1/t45**2 1823 t143 = 6.178834917961894d-1*t102*t54+4.63412618847142d-1*t10 1824 1 6*t107+t105 1825 fnc(iq) = 1.0d+0*rhob*t51*wght+fnc(iq) 1826 Amat(iq,D1_RB) = 1.0d+0*rhob*t97*wght+1.0d+0*t51*wght+Amat(i 1827 1 q,D1_RB) 1828 Amat2(iq,D2_RB_RB) = 1.0d+0*rhob*(9.99999999999999d-1*(1.244 1829 1 8480831567728d+0*t100*t98*t99+2.5058979122369923d-2*t46*t 1830 2 52*(-6.203504908994001d-1*t143*t47*t66*t9+1.2407009817988 1831 3 002d+0*t141*t142*t47*t9+4.135669939329334d-1*t47*t52*t58* 1832 4 t65*t66+2.7571132928862224d-1*t109*t47*t52)-2.66731000727 1833 5 3315d-3*t31*t33*t71*t87*t88-7.002785192652656d-4*t138*t32 1834 6 *t54*t55*t88-2.667310007273315d-3*t140*t32*t87+4.43137376 1835 7 7749538d-3*t27*t29*t68*t85*t86+1.1634177699362593d-3*t137 1836 8 *t28*t54*t55*t86+4.431373767749538d-3*t139*t28*t85+2.2478 1837 9 670955426108d-3*t45*t47*t65*t83*t84+5.901575133296435d-4* 1838 : t46*t54*t55*t84/t48**3+2.2478670955426108d-3*t46*(5.25082 1839 ; 2119331622d-1*t47*t48*t54*t55*t65*t66-1.0d+0*t143*t47*t49 1840 < *t66+1.7502740397772074d-1*t102*t47*t48*t54+2.0d+0*t141*t 1841 = 142*t47*t49+1.3127055298329054d-1*t106*t107*t47*t48+3.446 1842 > 391616107778d-2*t100*t47)*t83+1.2690536516754763d-1*t102* 1843 ? t54*t80*t82+9.517902387566071d-2*t106*t107*t80*t82-9.9953 1844 @ 62477254237d-2*t100*t128*t82-9.690227711544375d-4*t56*t6* 1845 1 t63*t64*t8-5.011795824473985d-2*t52*t56*t59*t6*t8-1.61276 1846 2 25339649027d-1*t102*t54*t77*t79-1.2095719004736769d-1*t10 1847 3 6*t107*t77*t79+1.270249377985834d-1*t100*t125*t79-4.34650 1848 4 70592240396d-2*t102*t54*t74*t76-3.2598802944180294d-2*t10 1849 5 6*t107*t74*t76+3.4234103112606934d-2*t100*t76/t50**3-7.66 1850 6 2163788798045d-1*t100/(t50**5*t75**2)-2.5058979122369923d 1851 7 -2*t31*t33*t52*t71*t73-8.352993040789976d-3*t111*t32*t52* 1852 8 t73+5.011795824473985d-2*t27*t29*t52*t68*t70+1.6705986081 1853 9 57995d-2*t111*t28*t52*t70-2.544083100456872d-4*t112*t54*t 1854 : 55*t64*t7-9.690227711544375d-4*t113*t63*t7-1.670598608157 1855 ; 995d-2*t111*t52*t59*t7-5.011795824473985d-2*t110*t52*t7+2 1856 < .5058979122369923d-2*t45*t47*t52*t65*t67+8.35299304078997 1857 = 6d-3*t111*t46*t52*t67+4.176057139642926d-2*t102*t54*t60*t 1858 > 62+3.1320428547321943d-2*t106*t107*t60*t62-3.289159980064 1859 ? 472d-2*t100*t101*t62-2.5058979122369923d-2*t136*t32*t52+5 1860 @ .011795824473985d-2*t132*t28*t52+1.372209729363942d-1*t10 1861 1 0*t126*t127-2.560822746052464d-4*t100*t123*t124)-1.244848 1862 2 0831567728d+0*t100*t98*t99+5.848223622634643d-1*(1.0d+0*( 1863 3 3.6490335179177674d-4*t18*t20*t89*t95*t96+9.5802129550325 1864 4 47d-5*t121*t19*t54*t55*t96+3.6490335179177674d-4*t122*t19 1865 5 *t95-6.393498539405557d-3*t102*t54*t92*t94-4.795123904554 1866 6 167d-3*t106*t107*t92*t94+5.035668532593766d-3*t100*t116*t 1867 7 94+2.722148880047894d-2*t18*t20*t52*t89*t91+9.07382960015 1868 8 9646d-3*t111*t19*t52*t91+1.709920934161365d+0*(2.66731000 1869 9 7273315d-3*t31*t33*t71*t87*t88+7.002785192652656d-4*t138* 1870 : t32*t54*t55*t88+2.667310007273315d-3*t140*t32*t87-4.43137 1871 ; 3767749538d-3*t27*t29*t68*t85*t86-1.1634177699362593d-3*t 1872 < 137*t28*t54*t55*t86-4.431373767749538d-3*t139*t28*t85-1.2 1873 = 690536516754763d-1*t102*t54*t80*t82-9.517902387566071d-2* 1874 > t106*t107*t80*t82+9.995362477254237d-2*t100*t128*t82+1.61 1875 ? 27625339649027d-1*t102*t54*t77*t79+1.2095719004736769d-1* 1876 @ t106*t107*t77*t79-1.270249377985834d-1*t100*t125*t79+2.50 1877 1 58979122369923d-2*t31*t33*t52*t71*t73+8.352993040789976d- 1878 2 3*t111*t32*t52*t73-5.011795824473985d-2*t27*t29*t52*t68*t 1879 3 70-1.670598608157995d-2*t111*t28*t52*t70+2.50589791223699 1880 4 23d-2*t136*t32*t52-5.011795824473985d-2*t132*t28*t52-1.37 1881 5 2209729363942d-1*t100*t126*t127+2.560822746052464d-4*t100 1882 6 *t123*t124)+2.722148880047894d-2*t120*t19*t52-2.255165148 1883 7 260897d-1*t100*t114*t115)-3.6490335179177674d-4*t18*t20*t 1884 8 89*t95*t96-9.580212955032547d-5*t121*t19*t54*t55*t96-3.64 1885 9 90335179177674d-4*t122*t19*t95+6.393498539405557d-3*t102* 1886 : t54*t92*t94+4.795123904554167d-3*t106*t107*t92*t94-5.0356 1887 ; 68532593766d-3*t100*t116*t94-2.722148880047894d-2*t18*t20 1888 < *t52*t89*t91-9.073829600159646d-3*t111*t19*t52*t91-2.7221 1889 = 48880047894d-2*t120*t19*t52+2.255165148260897d-1*t100*t11 1890 > 4*t115)+9.690227711544375d-4*t56*t6*t63*t64*t8+5.01179582 1891 ? 4473985d-2*t52*t56*t59*t6*t8+2.544083100456872d-4*t112*t5 1892 @ 4*t55*t64*t7+9.690227711544375d-4*t113*t63*t7+1.670598608 1893 1 157995d-2*t111*t52*t59*t7+5.011795824473985d-2*t110*t52*t 1894 2 7-4.176057139642926d-2*t102*t54*t60*t62-3.132042854732194 1895 3 3d-2*t106*t107*t60*t62+3.289159980064472d-2*t100*t101*t62 1896 4 )*wght+2.0d+0*t97*wght+Amat2(iq,D2_RB_RB) 1897 endif ! rhoa.gt.tol_rho.and.rhob.gt.tol_rho 1898 endif ! ipol.eq.1 1899 enddo ! iq 1900 end 1901C> 1902C> \brief Evaluate the nwxcm_c_vwn2 functional [1] 1903C> 1904C> \f{eqnarray*}{ 1905C> {\it t_1} &=& \rho_\beta+\rho_\alpha\\\\ 1906C> {\it t_2} &=& {\it t_1}^{0.3333333333333333}\\\\ 1907C> {\it t_3} &=& {{1}\over{\sqrt{{\it t_2}}}}\\\\ 1908C> {\it t_4} &=& 1.575246635799487\,{\it t_3}\\\\ 1909C> {\it t_5} &=& \arctan \left({{6.15199081975908}\over{{\it t_4} 1910C> +3.72744}}\right)\\\\ 1911C> {\it t_6} &=& 0.7876233178997433\,{\it t_3}\\\\ 1912C> {\it t_7} &=& {{1}\over{{\it t_2}}}\\\\ 1913C> {\it t_8} &=& 0.6203504908994001\,{\it t_7}\\\\ 1914C> {\it t_9} &=& {{1}\over{\left| 2.935818660072219\,{\it t_3}+{ 1915C> \it t_8}+12.9352\right| }}\\\\ 1916C> {\it t_{10}} &=& \log \left(1.0\,\left({\it t_6} 1917C> +0.10498\right)^2\,{\it t_9}\right)\\\\ 1918C> {\it t_{11}} &=& \left| {\it t_7}\right| \\\\ 1919C> {\it t_{12}} &=& \log \left(0.6203504908994001\,{\it t_{11}} 1920C> \,{\it t_9}\right)\\\\ 1921C> {\it t_{13}} &=& \rho_\alpha-\rho_\beta\\\\ 1922C> {\it t_{14}} &=& {{1}\over{{\it t_1}}}\\\\ 1923C> {\it t_{15}} &=& \left({\it t_{13}}\,{\it t_{14}} 1924C> +1.0\right)^{{{4}\over{3}}}+\left(1.0-{\it t_{13}}\,{ 1925C> \it t_{14}}\right)^{{{4}\over{3}}}-2.0\\\\ 1926C> {\it t_{16}} &=& \arctan \left({{6.692072046645942}\over{{ 1927C> \it t_4}+1.06835}}\right)\\\\ 1928C> {\it t_{17}} &=& {{1}\over{\left| 0.8414573716781907\,{\it t_3} 1929C> +{\it t_8}+11.4813\right| }}\\\\ 1930C> {\it t_{18}} &=& \log \left(1.0\,\left({\it t_6} 1931C> +0.228344\right)^2\,{\it t_{17}}\right)\\\\ 1932C> {\it t_{19}} &=& \log \left(0.6203504908994001\,{\it t_{11}} 1933C> \,{\it t_{17}}\right)\\\\ 1934C> {\it t_{20}} &=& \arctan \left({{0.0448998886415768}\over{{ 1935C> \it t_4}+13.072}}\right)\\\\ 1936C> {\it t_{21}} &=& \arctan \left({{1.171685277708971}\over{{ 1937C> \it t_4}+20.1231}}\right)\\\\ 1938C> {\it t_{22}} &=& {{1}\over{\left| 10.29581201158544\,{\it t_3} 1939C> +{\it t_8}+42.7198\right| }}\\\\ 1940C> {\it t_{23}} &=& \log \left(1.0\,\left({\it t_6} 1941C> +0.409286\right)^2\,{\it t_{22}}\right)\\\\ 1942C> {\it t_{24}} &=& \log \left(0.6203504908994001\,{\it t_{11}} 1943C> \,{\it t_{22}}\right)\\\\ 1944C> {\it t_{25}} &=& {{1}\over{\left| 15.84942278842832\,{\it t_3} 1945C> +{\it t_8}+101.578\right| }}\\\\ 1946C> {\it t_{26}} &=& \log \left(1.0\,\left({\it t_6} 1947C> +0.743294\right)^2\,{\it t_{25}}\right)\\\\ 1948C> {\it t_{27}} &=& \log \left(0.6203504908994001\,{\it t_{11}} 1949C> \,{\it t_{25}}\right)\\\\ 1950C> {\it t_{28}} &=& {{1}\over{\left| 5.560951426165705\,{\it t_3} 1951C> +{\it t_8}+18.0578\right| }}\\\\ 1952C> {\it t_{29}} &=& \rho_s^{0.3333333333333333}\\\\ 1953C> {\it t_{30}} &=& {{1}\over{\sqrt{{\it t_{29}}}}}\\\\ 1954C> {\it t_{31}} &=& {{1}\over{{\it t_{29}}}}\\\\ 1955C> {\it t_{32}} &=& 0.6203504908994001\,{\it t_{31}}\\\\ 1956C> {\it t_{33}} &=& {{1}\over{\left| {\it t_{32}} 1957C> +2.935818660072219\,{\it t_{30}}+12.9352\right| }}\\\\ 1958C> {\it t_{34}} &=& \left| {\it t_{31}}\right| \\\\ 1959C> {\it t_{35}} &=& \log \left(0.6203504908994001\,{\it t_{33}} 1960C> \,{\it t_{34}}\right)\\\\ 1961C> {\it t_{36}} &=& 0.7876233178997433\,{\it t_{30}}\\\\ 1962C> {\it t_{37}} &=& \log \left(1.0\,{\it t_{33}}\,\left({\it t_{36}} 1963C> +0.10498\right)^2\right)\\\\ 1964C> {\it t_{38}} &=& 1.575246635799487\,{\it t_{30}}\\\\ 1965C> {\it t_{39}} &=& \arctan \left({{6.15199081975908}\over{{ 1966C> \it t_{38}}+3.72744}}\right)\\\\ 1967C> {\it t_{40}} &=& {{1}\over{\left| {\it t_{32}} 1968C> +0.8414573716781907\,{\it t_{30}}+11.4813\right| }}\\\\ 1969C> {\it t_{41}} &=& \log \left(0.6203504908994001\,{\it t_{40}} 1970C> \,{\it t_{34}}\right)\\\\ 1971C> {\it t_{42}} &=& \log \left(1.0\,{\it t_{40}}\,\left({\it t_{36}} 1972C> +0.228344\right)^2\right)\\\\ 1973C> {\it t_{43}} &=& \arctan \left({{6.692072046645942}\over{{ 1974C> \it t_{38}}+1.06835}}\right)\\\\ 1975C> {\it t_{44}} &=& {{1}\over{\left| {\it t_{32}} 1976C> +10.29581201158544\,{\it t_{30}}+42.7198\right| }}\\\\ 1977C> {\it t_{45}} &=& \log \left(0.6203504908994001\,{\it t_{44}} 1978C> \,{\it t_{34}}\right)\\\\ 1979C> {\it t_{46}} &=& {{1}\over{\left| {\it t_{32}} 1980C> +15.84942278842832\,{\it t_{30}}+101.578\right| }}\\\\ 1981C> {\it t_{47}} &=& \log \left(0.6203504908994001\,{\it t_{46}} 1982C> \,{\it t_{34}}\right)\\\\ 1983C> {\it t_{48}} &=& \log \left(1.0\,{\it t_{44}}\,\left({\it t_{36}} 1984C> +0.409286\right)^2\right)\\\\ 1985C> {\it t_{49}} &=& \log \left(1.0\,{\it t_{46}}\,\left({\it t_{36}} 1986C> +0.743294\right)^2\right)\\\\ 1987C> {\it t_{50}} &=& \arctan \left({{0.0448998886415768}\over{{ 1988C> \it t_{38}}+13.072}}\right)\\\\ 1989C> {\it t_{51}} &=& \arctan \left({{1.171685277708971}\over{{ 1990C> \it t_{38}}+20.1231}}\right)\\\\ 1991C> {\it t_{52}} &=& {{1}\over{\left| {\it t_{32}} 1992C> +5.560951426165705\,{\it t_{30}}+18.0578\right| }}\\\\ 1993C> f &=& 1.0\,{\it t_1}\,\left(1.923661050931536\,{\it t_{15}} 1994C> \,\left(-0.01554535\,{\it t_{27}}-0.002667310007273315\,{ 1995C> \it t_{26}}+0.0310907\,{\it t_{24}}+0.004431373767749538\,{ 1996C> \it t_{23}}+0.01554535\,\log \left(0.6203504908994001\,{ 1997C> \it t_{11}}\,{\it t_{28}}\right)+0.002247867095542611 1998C> \,\log \left(1.0\,\left({\it t_6}+0.325\right)^2\,{ 1999C> \it t_{28}}\right)-0.0310907\,{\it t_{12}} 2000C> -9.690227711544375 \times 10^{-4}\,{\it t_{10}} 2001C> -0.6188180297906176\,{\it t_{21}}+20.52197293770518\,{ 2002C> \it t_{20}}+0.05249139316978092\,\arctan 2003C> \left({{4.730926909560114}\over{{\it t_4}+7.06042}}\right) 2004C> -0.03878329487811301\,{\it t_5}\right)+1.125\,{\it t_{15}} 2005C> \,\left({{{\it t_{13}}^4\,\left(1.709920934161365\, 2006C> \left(0.01554535\,{\it t_{27}}+0.002667310007273315\,{ 2007C> \it t_{26}}-0.0310907\,{\it t_{24}}-0.004431373767749538\,{ 2008C> \it t_{23}}+0.6188180297906176\,{\it t_{21}}-20.52197293770518 2009C> \,{\it t_{20}}\right)+0.01688686394038963\,{\it t_{19}} 2010C> +3.649033517917767 \times 10^{-4}\,{\it t_{18}} 2011C> +0.005458482358638966\,{\it t_{16}}\right)}\over{{\it t_1}^4}} 2012C> -0.01688686394038963\,{\it t_{19}}-3.649033517917767 \times 10^{ 2013C> -4}\,{\it t_{18}}-0.005458482358638966\,{\it t_{16}}\right) 2014C> +0.0310907\,{\it t_{12}}+9.690227711544375 \times 10^{-4}\,{ 2015C> \it t_{10}}+0.03878329487811301\,{\it t_5}\right)\\\\ 2016C> g &=& 0\\\\ 2017C> G &=& 1.0\,\left(0.999999999999999\,\left(-0.6188180297906176 2018C> \,{\it t_{51}}+20.52197293770518\,{\it t_{50}} 2019C> +0.05249139316978092\,\arctan \left({{4.730926909560114} 2020C> \over{{\it t_{38}}+7.06042}}\right)-0.03878329487811301\,{ 2021C> \it t_{39}}-0.002667310007273315\,{\it t_{49}} 2022C> +0.004431373767749538\,{\it t_{48}}+0.002247867095542611 2023C> \,\log \left(1.0\,{\it t_{52}}\,\left({\it t_{36}} 2024C> +0.325\right)^2\right)-9.690227711544375 \times 10^{-4}\,{ 2025C> \it t_{37}}-0.01554535\,{\it t_{47}}+0.0310907\,{\it t_{45}} 2026C> +0.01554535\,\log \left(0.6203504908994001\,{\it t_{52}}\,{ 2027C> \it t_{34}}\right)-0.0310907\,{\it t_{35}}\right) 2028C> +0.5848223622634643\,\left(1.0\,\left(1.709920934161365 2029C> \,\left(0.6188180297906176\,{\it t_{51}}-20.52197293770518 2030C> \,{\it t_{50}}+0.002667310007273315\,{\it t_{49}} 2031C> -0.004431373767749538\,{\it t_{48}}+0.01554535\,{\it t_{47}} 2032C> -0.0310907\,{\it t_{45}}\right)+0.005458482358638966\,{ 2033C> \it t_{43}}+3.649033517917767 \times 10^{-4}\,{\it t_{42}} 2034C> +0.01688686394038963\,{\it t_{41}}\right)-0.005458482358638966 2035C> \,{\it t_{43}}-3.649033517917767 \times 10^{-4}\,{\it t_{42}} 2036C> -0.01688686394038963\,{\it t_{41}}\right)+0.03878329487811301 2037C> \,{\it t_{39}}+9.690227711544375 \times 10^{-4}\,{\it t_{37}} 2038C> +0.0310907\,{\it t_{35}}\right)\,\rho_s\\\\ 2039C> \f} 2040C> 2041C> Code generated with Maxima 5.34.0 [2] 2042C> driven by autoxc [3]. 2043C> 2044C> ### References ### 2045C> 2046C> [1] SH Vosko, L Wilk, M Nusair, Can.J.Phys. 58, 1200 (1980) , DOI: 2047C> <a href="https://doi.org/10.1139/p80-159 "> 2048C> 10.1139/p80-159 </a> 2049C> 2050C> [2] Maxima, a computer algebra system, 2051C> <a href="http://maxima.sourceforge.net/"> 2052C> http://maxima.sourceforge.net/</a> 2053C> 2054C> [3] autoxc, revision 27097 2015-05-08 2055C> 2056 subroutine nwxcm_c_vwn2_d3(param,tol_rho,ipol,nq,wght, 2057 +rho,fnc,Amat,Amat2,Amat3) 2058c $Id: $ 2059#ifdef NWXC_QUAD_PREC 2060 implicit real(kind=selected_real_kind(30))(a-h,o-z),integer(i-n) 2061 integer, parameter :: rk=selected_real_kind(30) 2062#else 2063 implicit real(kind=selected_real_kind(15))(a-h,o-z),integer(i-n) 2064 integer, parameter :: rk=selected_real_kind(15) 2065#endif 2066#include "nwxc_param.fh" 2067 double precision param(*) !< [Input] Parameters of functional 2068 double precision tol_rho !< [Input] The lower limit on the density 2069 integer ipol !< [Input] The number of spin channels 2070 integer nq !< [Input] The number of points 2071 double precision wght !< [Input] The weight of the functional 2072 double precision rho(nq,*) !< [Input] The density 2073 double precision fnc(nq) !< [Output] The value of the functional 2074c 2075c Sampling Matrices for the XC Kernel 2076c 2077 double precision Amat(nq,*) !< [Output] The derivative wrt rho 2078c 2079c Sampling Matrices for the XC Kernel 2080c 2081 double precision Amat2(nq,*) !< [Output] The 2nd derivative wrt rho 2082c 2083c Sampling Matrices for the XC Kernel 2084c 2085 double precision Amat3(nq,*) !< [Output] The 3rd derivative wrt rho 2086c 2087 integer iq 2088 double precision tmp 2089 double precision rhoa,rhob 2090 double precision gammaaa,gammaab,gammabb 2091 double precision taua,taub 2092 double precision nwxcm_heaviside 2093 external nwxcm_heaviside 2094CDIR$ NOVECTOR 2095 do iq = 1, nq 2096 if (ipol.eq.1) then 2097 rhoa = 0.5d0*rho(iq,R_T) 2098 if (rhoa.gt.tol_rho) then 2099 t1 = rhoa**3.333333333333333d-1 2100 t2 = t1**5.0d-1 2101 t3 = 1/t2 2102 t4 = 1/t1 2103 t5 = 4.9237251092134837d-1*t4 2104 t6 = 1/abs(t5+2.615517080950829d+0*t3+1.29352d+1) 2105 t7 = abs(t4) 2106 t8 = t5+2.615517080950828d+0*t3+1.29352d+1 2107 t9 = abs(t8) 2108 t10 = 1/t9 2109 t11 = log(4.9237251092134837d-1*t10*t7) 2110 t12 = 7.016926042943222d-1*t3 2111 t13 = t12+1.0498d-1 2112 t14 = t13**2 2113 t15 = log(1.0d+0*t10*t14) 2114 t16 = 1.4033852085886445d+0*t3 2115 t17 = t16+3.72744d+0 2116 t18 = atan(6.15199081975908d+0/t17) 2117 t19 = 1/t7 2118 t20 = -8.206208515355806d-2/rhoa**1.3333333333333333d+0 2119 t21 = 1/t2**3 2120 t22 = 1/rhoa**6.666666666666667d-1 2121 t23 = t20-2.1795975674590234d-1*t21*t22 2122 t24 = 1/t8 2123 t25 = 1/rhoa**1.6666666666666666d+0 2124 t26 = -4.9237251092134837d-1*t10*t23*t24*t7-8.20620851535580 2125 1 6d-2*t10*t19*t25 2126 t27 = 1/t17**2 2127 t28 = 3.784699104639999d+1*t27+1 2128 t29 = 1/t28 2129 t30 = 1/t14 2130 t31 = -1.0d+0*t10*t14*t23*t24-1.1694876738238703d-1*t10*t13* 2131 1 t21*t22 2132 t32 = 9.690227711544375d-4*t30*t31*t9+6.314467057030004d-2*t 2133 1 19*t26*t9+2.790332964441521d-2*t21*t22*t27*t29 2134 t33 = 2.0d+0*t32*wght 2135 t34 = 1/t28**2 2136 t35 = 1/t17**5 2137 t36 = 1/rhoa**2.3333333333333334d+0 2138 t37 = -2.470091445929572d-1*t34*t35*t36 2139 t38 = 1/t17**3 2140 t39 = 6.526520015557556d-3*t29*t36*t38 2141 t40 = t5+7.496532937978391d-1*t3+1.14813d+1 2142 t41 = abs(t40) 2143 t42 = 1/t41 2144 t43 = t12+2.28344d-1 2145 t44 = t43**2 2146 t45 = t16+1.0683499999999999d+0 2147 t46 = -1.688686394038963d-2*log(4.9237251092134837d-1*t42*t7 2148 1 )-5.458482358638966d-3*atan(6.692072046645942d+0/t45)-3.6 2149 2 490335179177674d-4*log(1.0d+0*t42*t44) 2150 t47 = 1/rhoa**2 2151 t48 = t5+4.9542444972117183d+0*t3+1.8057800000000002d+1 2152 t49 = abs(t48) 2153 t50 = 1/t49 2154 t51 = t5+9.17252572333538d+0*t3+4.2719799999999997d+1 2155 t52 = abs(t51) 2156 t53 = 1/t52 2157 t54 = t5+1.4120230445475074d+1*t3+1.01578d+2 2158 t55 = abs(t54) 2159 t56 = 1/t55 2160 t57 = t12+3.25d-1 2161 t58 = t57**2 2162 t59 = t12+4.09286d-1 2163 t60 = t59**2 2164 t61 = t12+7.43294d-1 2165 t62 = t61**2 2166 t63 = t16+7.06042d+0 2167 t64 = t16+1.3072d+1 2168 t65 = t16+2.0123100000000002d+1 2169 t66 = -1.554535d-2*log(4.9237251092134837d-1*t56*t7)+3.10907 2170 1 d-2*log(4.9237251092134837d-1*t53*t7)+1.554535d-2*log(4.9 2171 2 237251092134837d-1*t50*t7)-6.188180297906176d-1*atan(1.17 2172 3 1685277708971d+0/t65)+2.052197293770518d+1*atan(4.4899888 2173 4 641576796d-2/t64)+5.249139316978092d-2*atan(4.73092690956 2174 5 01136d+0/t63)-2.667310007273315d-3*log(1.0d+0*t56*t62)+4. 2175 6 431373767749538d-3*log(1.0d+0*t53*t60)+2.2478670955426108 2176 7 d-3*log(1.0d+0*t50*t58)-3.8783294878113006d-2*t18-9.69022 2177 8 7711544375d-4*t15-3.10907d-2*t11 2178 t67 = 1/rhoa**1.6666666666666669d+0 2179 t68 = -9.301109881471736d-3*t21*t27*t29*t67 2180 t69 = t23**2 2181 t70 = 1/t8**2 2182 t71 = 1/t2**5 2183 t72 = 1/rhoa**1.3333333333333336d+0 2184 t73 = 5.448993918647558d-2*t71*t72+7.265325224863413d-2*t21* 2185 1 t67+5.470805676903872d-2/rhoa**2.333333333333333d+0 2186 t74 = 1/rhoa**2.6666666666666666d+0 2187 t75 = 5.470805676903869d-2*t10*t19*t74-4.9237251092134837d-1 2188 1 *t10*t24*t7*t73+9.847450218426967d-1*t10*t69*t7*t70+1.641 2189 2 2417030711612d-1*t10*t19*t23*t24*t25 2190 t76 = 6.314467057030004d-2*t19*t75*t9 2191 t77 = -6.975832411103801d-3*t27*t29*t71*t72 2192 t78 = 1/rhoa**9.999999999999999d-1 2193 t79 = 1.0524111761716676d-2*t19*t26*t78*t9 2194 t80 = 1/t13**3 2195 t81 = 1.1332601865197636d-4*t21*t22*t31*t80*t9 2196 t82 = -1.0d+0*t10*t14*t24*t73+2.923719184559675d-2*t10*t13*t 2197 1 71*t72+2.0d+0*t10*t14*t69*t70+3.898292246079568d-2*t10*t1 2198 2 3*t21*t67+6.838507096129838d-3*t10*t36+2.3389753476477407 2199 3 d-1*t10*t13*t21*t22*t23*t24 2200 t83 = 9.690227711544375d-4*t30*t82*t9 2201 t84 = 6.314467057030004d-2*t10*t19*t23*t26*t8 2202 t85 = 9.690227711544375d-4*t10*t23*t30*t31*t8 2203 t86 = t85+t84+t83+t81+t79+t77+t76+t68+4.274802335403413d-1*t 2204 1 47*t66+2.5000000000000006d-1*t46*t47+t39+t37 2205 t87 = t85+t84+t83+t81+t79+t77+t76+t68-4.274802335403413d-1*t 2206 1 47*t66-2.5000000000000006d-1*t46*t47+t39+t37 2207 t88 = 1/rhoa**3.3333333333333337d+0 2208 t89 = 4.3226600303767515d-1*t34*t35*t88 2209 t90 = -1.1421410027225727d-2*t29*t38*t88 2210 t91 = 1/rhoa**3 2211 t92 = 1/rhoa**3.0d+0 2212 t93 = 4.3732069462725337d+0*t21*t92/(t17**8*t28**3) 2213 t94 = -2.022119049462691d-1*t21*t34*t92/t17**6 2214 t95 = 2.289805413347801d-3*t21*t29*t92/t17**4 2215 t96 = 1/rhoa**2.666666666666667d+0 2216 t97 = 7.750924901226445d-3*t21*t27*t29*t96 2217 t98 = 6.975832411103802d-3*t27*t29*t36*t71 2218 t99 = 1.988000729055306d-5*t31*t36*t9/t13**4 2219 t100 = t20-6.247110781648659d-2*t21*t22 2220 t101 = 1/t40 2221 t102 = 1/t45**2 2222 t103 = -3.429692674920095d-2*t19*t41*(-4.9237251092134837d-1 2223 1 *t100*t101*t42*t7-8.206208515355806d-2*t19*t25*t42)-3.649 2224 2 0335179177674d-4*t41*(-1.0d+0*t100*t101*t42*t44-1.1694876 2225 3 738238703d-1*t21*t22*t42*t43)/t44-4.2719697398914064d-3*t 2226 4 102*t21*t22/(4.4783828277500004d+1*t102+1) 2227 t104 = t20-4.128537081009765d-1*t21*t22 2228 t105 = 1/t48 2229 t106 = t20-7.643771436112816d-1*t21*t22 2230 t107 = 1/t51 2231 t108 = t20-1.1766858704562562d+0*t21*t22 2232 t109 = 1/t54 2233 t110 = 1/t63**2 2234 t111 = 1/t64**2 2235 t112 = 1/t65**2 2236 t113 = -9.690227711544375d-4*t30*t31*t9-6.314467057030004d-2 2237 1 *t19*t26*t9-3.157233528515002d-2*t19*t55*(-4.923725109213 2238 2 4837d-1*t108*t109*t56*t7-8.206208515355806d-2*t19*t25*t56 2239 3 )+6.314467057030004d-2*t19*t52*(-4.9237251092134837d-1*t1 2240 4 06*t107*t53*t7-8.206208515355806d-2*t19*t25*t53)+3.157233 2241 5 528515002d-2*t19*t49*(-4.9237251092134837d-1*t104*t105*t5 2242 6 0*t7-8.206208515355806d-2*t19*t25*t50)-2.667310007273315d 2243 7 -3*t55*(-1.0d+0*t108*t109*t56*t62-1.1694876738238703d-1*t 2244 8 21*t22*t56*t61)/t62+4.431373767749538d-3*t52*(-1.0d+0*t10 2245 9 6*t107*t53*t60-1.1694876738238703d-1*t21*t22*t53*t59)/t60 2246 : +2.2478670955426108d-3*t49*(-1.0d+0*t104*t105*t50*t58-1.1 2247 ; 694876738238703d-1*t21*t22*t50*t57)/t58-2.790332964441521 2248 < d-2*t21*t22*t27*t29-8.479487036467487d-2*t112*t21*t22/(1. 2249 = 3728463899999485d+0*t112+1)+1.0776060556305726d-1*t111*t2 2250 > 1*t22/(2.016000000025997d-3*t111+1)+2.904223175587974d-2* 2251 ? t110*t21*t22/(2.238166942360001d+1*t110+1) 2252 t114 = 1/t2**7 2253 t115 = 1/rhoa**2.0d+0 2254 t116 = 2.906596837959916d-3*t114*t115*t27*t29 2255 t117 = -5.262055880858336d-3*t115*t19*t26*t9 2256 t118 = 1.7540186269527788d-3*t19*t26*t9/rhoa**1.999999999999 2257 1 9998d+0 2258 t119 = -3.7775339550658793d-5*t21*t31*t67*t80*t9 2259 t120 = t23**3 2260 t121 = 1/t8**3 2261 t122 = -6.054437687386176d-2*t21*t96-5.448993918647558d-2*t3 2262 1 6*t71-2.2704141327698155d-2*t114*t115-6.382606623054516d- 2263 2 2/rhoa**3.333333333333333d+0 2264 t123 = 6.314467057030004d-2*t19*(-1.6412417030711612d-1*t10* 2265 1 t19*t23*t24*t74+2.95423506552809d+0*t10*t23*t7*t70*t73+2. 2266 2 4618625546067416d-1*t10*t19*t24*t25*t73-4.923725109213483 2267 3 d-1*t10*t19*t25*t69*t70-4.9237251092134837d-1*t10*t122*t2 2268 4 4*t7-2.95423506552809d+0*t10*t120*t121*t7-6.3826066230545 2269 5 15d-2*t10*t19/rhoa**3.6666666666666664d+0)*t9 2270 t124 = -2.833150466299409d-5*t31*t71*t72*t80*t9 2271 t125 = 2.1048223523433351d-2*t19*t75*t78*t9 2272 t126 = 2.1048223523433351d-2*t10*t19*t23*t26*t78*t8 2273 t127 = 2.2665203730395272d-4*t21*t22*t80*t82*t9 2274 t128 = 2.2665203730395272d-4*t10*t21*t22*t23*t31*t8*t80 2275 t129 = 9.690227711544375d-4*t30*t9*(-3.2485768717329727d-2*t 2276 1 10*t13*t21*t96-1.1967387418227218d-2*t10*t88+6.0d+0*t10*t 2277 2 14*t23*t70*t73+3.508463021471611d-1*t10*t13*t21*t22*t24*t 2278 3 73-8.771157553679026d-2*t10*t13*t23*t24*t71*t72-2.9237191 2279 4 84559675d-2*t10*t13*t36*t71-7.016926042943222d-1*t10*t13* 2280 5 t21*t22*t69*t70-1.1694876738238703d-1*t10*t13*t21*t23*t24 2281 6 *t67-2.0515521288389513d-2*t10*t23*t24*t36-1.0d+0*t10*t12 2282 7 2*t14*t24-6.0d+0*t10*t120*t121*t14-1.2182163268998646d-2* 2283 8 t10*t114*t115*t13) 2284 t130 = 6.314467057030004d-2*t10*t19*t26*t73*t8 2285 t131 = 1.262893411406001d-1*t10*t19*t23*t75*t8 2286 t132 = 1.938045542308875d-3*t10*t23*t30*t8*t82 2287 t133 = 9.690227711544375d-4*t10*t30*t31*t73*t8 2288 fnc(iq) = 2.0d+0*rhoa*(3.10907d-2*log(4.9237251092134837d-1* 2289 1 t6*t7)+9.690227711544375d-4*log(1.0d+0*(7.016926042943223 2290 2 d-1*t3+1.0498d-1)**2*t6)+3.8783294878113006d-2*atan(6.151 2291 3 99081975908d+0/(1.4033852085886447d+0*t3+3.72744d+0)))*wg 2292 4 ht+fnc(iq) 2293 Amat(iq,D1_RA) = 2.0d+0*rhoa*t32*wght+1.0d+0*(3.878329487811 2294 1 3006d-2*t18+9.690227711544375d-4*t15+3.10907d-2*t11)*wght 2295 2 +Amat(iq,D1_RA) 2296 Amat2(iq,D2_RA_RA) = 2.0d+0*rhoa*t86*wght+t33+Amat2(iq,D2_RA 2297 1 _RA) 2298 Amat2(iq,D2_RA_RB) = 2.0d+0*rhoa*t87*wght+t33+Amat2(iq,D2_RA 2299 1 _RB) 2300 Amat3(iq,D3_RA_RA_RA) = 2.0d+0*rhoa*(t99+t98+t97+t95+t94+t93 2301 1 -1.2824407006210237d+0*t66*t91-7.5d-1*t46*t91+t90+t89+1.2 2302 2 82440700621024d+0*t113*t47+7.500000000000001d-1*t103*t47+ 2303 3 t133+t132+t131+t130+t129+t128+t127+t126+t125+t124+t123+t1 2304 4 19+t118+t117+t116)*wght+3.0d+0*t86*wght+Amat3(iq,D3_RA_RA 2305 5 _RA) 2306 Amat3(iq,D3_RA_RA_RB) = 2.0d+0*rhoa*(t99+t98+t97+t95+t94+t93 2307 1 +4.274802335403413d-1*t66*t91+2.5000000000000006d-1*t46*t 2308 2 91+t90+t89-4.274802335403413d-1*t113*t47-2.50000000000000 2309 3 06d-1*t103*t47+t133+t132+t131+t130+t129+t128+t127+t126+t1 2310 4 25+t124+t123+t119+t118+t117+t116)*wght+2.0d+0*t87*wght+1. 2311 5 0d+0*t86*wght+Amat3(iq,D3_RA_RA_RB) 2312 endif ! rhoa.gt.tol_rho 2313 else ! ipol.eq.1 2314 rhoa = rho(iq,R_A) 2315 rhob = rho(iq,R_B) 2316 if (rhoa.gt.tol_rho.and.rhob.gt.tol_rho) then 2317 t1 = rhob+rhoa 2318 t2 = t1**3.333333333333333d-1 2319 t3 = t2**5.0d-1 2320 t4 = 1/t3 2321 t5 = 1.5752466357994865d+0*t4 2322 t6 = t5+3.72744d+0 2323 t7 = atan(6.15199081975908d+0/t6) 2324 t8 = 7.876233178997433d-1*t4 2325 t9 = t8+1.0498d-1 2326 t10 = t9**2 2327 t11 = 1/t2 2328 t12 = 6.203504908994001d-1*t11 2329 t13 = 2.935818660072219d+0*t4+t12+1.29352d+1 2330 t14 = abs(t13) 2331 t15 = 1/t14 2332 t16 = log(1.0d+0*t10*t15) 2333 t17 = abs(t11) 2334 t18 = log(6.203504908994001d-1*t15*t17) 2335 t19 = rhoa-rhob 2336 t20 = 1/t1 2337 t21 = 1.0d+0-t19*t20 2338 t22 = t19*t20+1.0d+0 2339 t23 = t22**1.3333333333333333d+0+t21**1.3333333333333333d+0- 2340 1 2.0d+0 2341 t24 = t5+1.0683499999999999d+0 2342 t25 = atan(6.692072046645942d+0/t24) 2343 t26 = t8+2.28344d-1 2344 t27 = t26**2 2345 t28 = 8.414573716781907d-1*t4+t12+1.14813d+1 2346 t29 = abs(t28) 2347 t30 = 1/t29 2348 t31 = log(1.0d+0*t27*t30) 2349 t32 = log(6.203504908994001d-1*t17*t30) 2350 t33 = t19**4 2351 t34 = 1/t1**4 2352 t35 = t5+1.3072d+1 2353 t36 = atan(4.4899888641576796d-2/t35) 2354 t37 = t5+2.0123100000000002d+1 2355 t38 = atan(1.171685277708971d+0/t37) 2356 t39 = t8+4.09286d-1 2357 t40 = t39**2 2358 t41 = 1.0295812011585444d+1*t4+t12+4.2719799999999997d+1 2359 t42 = abs(t41) 2360 t43 = 1/t42 2361 t44 = log(1.0d+0*t40*t43) 2362 t45 = log(6.203504908994001d-1*t17*t43) 2363 t46 = t8+7.43294d-1 2364 t47 = t46**2 2365 t48 = 1.5849422788428325d+1*t4+t12+1.01578d+2 2366 t49 = abs(t48) 2367 t50 = 1/t49 2368 t51 = log(1.0d+0*t47*t50) 2369 t52 = log(6.203504908994001d-1*t17*t50) 2370 t53 = 1.709920934161365d+0*(1.554535d-2*t52+2.66731000727331 2371 1 5d-3*t51-3.10907d-2*t45-4.431373767749538d-3*t44+6.188180 2372 2 297906176d-1*t38-2.052197293770518d+1*t36)+1.688686394038 2373 3 963d-2*t32+3.6490335179177674d-4*t31+5.458482358638966d-3 2374 4 *t25 2375 t54 = t33*t34*t53-1.688686394038963d-2*t32-3.649033517917767 2376 1 4d-4*t31-5.458482358638966d-3*t25 2377 t55 = t5+7.06042d+0 2378 t56 = t8+3.25d-1 2379 t57 = t56**2 2380 t58 = 5.560951426165704d+0*t4+t12+1.8057800000000002d+1 2381 t59 = abs(t58) 2382 t60 = 1/t59 2383 t61 = -3.8783294878113006d-2*t7+2.2478670955426108d-3*log(1. 2384 1 0d+0*t57*t60)+1.554535d-2*log(6.203504908994001d-1*t17*t6 2385 2 0)+5.249139316978092d-2*atan(4.7309269095601136d+0/t55)-1 2386 3 .554535d-2*t52-2.667310007273315d-3*t51+3.10907d-2*t45+4. 2387 4 431373767749538d-3*t44-6.188180297906176d-1*t38+2.0521972 2388 5 93770518d+1*t36-3.10907d-2*t18-9.690227711544375d-4*t16 2389 t62 = 3.8783294878113006d-2*t7+1.923661050931536d+0*t23*t61+ 2390 1 1.1250000000000002d+0*t23*t54+3.10907d-2*t18+9.6902277115 2391 2 44375d-4*t16 2392 t63 = 1/t1**6.666666666666667d-1 2393 t64 = 1/t3**3 2394 t65 = 1/t6**2 2395 t66 = 3.784699104639999d+1*t65+1 2396 t67 = 1/t66 2397 t68 = 6.264085709464389d-2*t63*t64*t65*t67 2398 t69 = 1/t10 2399 t70 = -2.067834969664667d-1/t1**1.3333333333333333d+0 2400 t71 = t70-4.8930311001203647d-1*t63*t64 2401 t72 = 1/t13 2402 t73 = -2.625411059665811d-1*t15*t63*t64*t9-1.0d+0*t10*t15*t7 2403 1 1*t72 2404 t74 = 9.690227711544375d-4*t14*t69*t73 2405 t75 = 1/t17 2406 t76 = 1/t1**1.6666666666666666d+0 2407 t77 = -2.067834969664667d-1*t15*t75*t76-6.203504908994001d-1 2408 1 *t15*t17*t71*t72 2409 t78 = 5.011795824473985d-2*t14*t75*t77 2410 t79 = 1/t55**2 2411 t80 = 2.238166942360001d+1*t79+1 2412 t81 = 1/t80 2413 t82 = 1/t35**2 2414 t83 = 2.016000000025997d-3*t82+1 2415 t84 = 1/t83 2416 t85 = 1/t37**2 2417 t86 = 1.3728463899999485d+0*t85+1 2418 t87 = 1/t86 2419 t88 = 1/t57 2420 t89 = t70-9.26825237694284d-1*t63*t64 2421 t90 = 1/t58 2422 t91 = -1.0d+0*t57*t60*t89*t90-2.625411059665811d-1*t56*t60*t 2423 1 63*t64 2424 t92 = -6.203504908994001d-1*t17*t60*t89*t90-2.06783496966466 2425 1 7d-1*t60*t75*t76 2426 t93 = 1/t40 2427 t94 = t70-1.715968668597574d+0*t63*t64 2428 t95 = 1/t41 2429 t96 = -1.0d+0*t40*t43*t94*t95-2.625411059665811d-1*t39*t43*t 2430 1 63*t64 2431 t97 = -6.203504908994001d-1*t17*t43*t94*t95-2.06783496966466 2432 1 7d-1*t43*t75*t76 2433 t98 = 1/t47 2434 t99 = t70-2.641570464738054d+0*t63*t64 2435 t100 = 1/t48 2436 t101 = -1.0d+0*t100*t47*t50*t99-2.625411059665811d-1*t46*t50 2437 1 *t63*t64 2438 t102 = -6.203504908994001d-1*t100*t17*t50*t99-2.067834969664 2439 1 667d-1*t50*t75*t76 2440 t103 = -2.667310007273315d-3*t101*t49*t98+5.011795824473985d 2441 1 -2*t42*t75*t97+4.431373767749538d-3*t42*t93*t96+2.5058979 2442 2 122369923d-2*t59*t75*t92+2.2478670955426108d-3*t59*t88*t9 2443 3 1-1.9035804775132142d-1*t63*t64*t85*t87+2.419143800947353 2444 4 7d-1*t63*t64*t82*t84+6.519760588836059d-2*t63*t64*t79*t81 2445 5 -5.011795824473985d-2*t14*t75*t77-2.5058979122369923d-2*t 2446 6 102*t49*t75-9.690227711544375d-4*t14*t69*t73-6.2640857094 2447 7 64389d-2*t63*t64*t65*t67 2448 t104 = 1.923661050931536d+0*t103*t23 2449 t105 = 1/t24**2 2450 t106 = 4.4783828277500004d+1*t105+1 2451 t107 = 1/t106 2452 t108 = -9.590247809108334d-3*t105*t107*t63*t64 2453 t109 = 1/t27 2454 t110 = t70-1.4024289527969844d-1*t63*t64 2455 t111 = 1/t28 2456 t112 = -2.625411059665811d-1*t26*t30*t63*t64-1.0d+0*t110*t11 2457 1 1*t27*t30 2458 t113 = -3.6490335179177674d-4*t109*t112*t29 2459 t114 = -2.067834969664667d-1*t30*t75*t76-6.203504908994001d- 2460 1 1*t110*t111*t17*t30 2461 t115 = -2.722148880047894d-2*t114*t29*t75 2462 t116 = 1.709920934161365d+0*(2.667310007273315d-3*t101*t49*t 2463 1 98-5.011795824473985d-2*t42*t75*t97-4.431373767749538d-3* 2464 2 t42*t93*t96+1.9035804775132142d-1*t63*t64*t85*t87-2.41914 2465 3 38009473537d-1*t63*t64*t82*t84+2.5058979122369923d-2*t102 2466 4 *t49*t75)+2.722148880047894d-2*t114*t29*t75+9.59024780910 2467 5 8334d-3*t105*t107*t63*t64+3.6490335179177674d-4*t109*t112 2468 6 *t29 2469 t117 = t116*t33*t34 2470 t118 = 1/t1**5 2471 t119 = -4*t118*t33*t53 2472 t120 = t19**3 2473 t121 = 4*t120*t34*t53+t119+t117+t115+t113+t108 2474 t122 = 1/t1**2 2475 t123 = t122*t19 2476 t124 = -t20 2477 t125 = t124+t123 2478 t126 = t21**3.333333333333333d-1 2479 t127 = -t122*t19 2480 t128 = t20+t127 2481 t129 = t22**3.333333333333333d-1 2482 t130 = 1.3333333333333333d+0*t128*t129+1.3333333333333333d+0 2483 1 *t125*t126 2484 t131 = t78+t74+t68+1.923661050931536d+0*t130*t61+1.125000000 2485 1 0000002d+0*t130*t54+1.1250000000000002d+0*t121*t23+t104 2486 t132 = 1.0d+0*t62*wght 2487 t133 = -4*t120*t34*t53+t119+t117+t115+t113+t108 2488 t134 = t20+t123 2489 t135 = t127+t124 2490 t136 = 1.3333333333333333d+0*t129*t135+1.3333333333333333d+0 2491 1 *t126*t134 2492 t137 = t78+t74+t68+1.923661050931536d+0*t136*t61+1.125000000 2493 1 0000002d+0*t136*t54+1.1250000000000002d+0*t133*t23+t104 2494 t138 = 1/t1**2.3333333333333334d+0 2495 t139 = 1/t6**5 2496 t140 = 1/t66**2 2497 t141 = -1.2448480831567728d+0*t138*t139*t140 2498 t142 = 1/t6**3 2499 t143 = 3.289159980064472d-2*t138*t142*t67 2500 t144 = 1/t1**1.3333333333333336d+0 2501 t145 = 1/t3**5 2502 t146 = -3.1320428547321943d-2*t144*t145*t65*t67 2503 t147 = 1/t1**1.6666666666666669d+0 2504 t148 = -4.176057139642926d-2*t147*t64*t65*t67 2505 t149 = 9.690227711544375d-4*t13*t15*t69*t71*t73 2506 t150 = 5.011795824473985d-2*t13*t15*t71*t75*t77 2507 t151 = t71**2 2508 t152 = 1/t13**2 2509 t153 = 2.7571132928862224d-1/t1**2.333333333333333d+0 2510 t154 = 3.262020733413577d-1*t147*t64+t153+2.4465155500601823 2511 1 d-1*t144*t145 2512 t155 = 5.250822119331622d-1*t15*t63*t64*t71*t72*t9+1.7502740 2513 1 397772074d-1*t147*t15*t64*t9+1.3127055298329054d-1*t144*t 2514 2 145*t15*t9-1.0d+0*t10*t15*t154*t72+2.0d+0*t10*t15*t151*t1 2515 3 52+3.446391616107778d-2*t138*t15 2516 t156 = 9.690227711544375d-4*t14*t155*t69 2517 t157 = 1/t9**3 2518 t158 = 2.544083100456872d-4*t14*t157*t63*t64*t73 2519 t159 = 1/t1**2.6666666666666666d+0 2520 t160 = 4.135669939329334d-1*t15*t71*t72*t75*t76+2.7571132928 2521 1 862224d-1*t15*t159*t75-6.203504908994001d-1*t15*t154*t17* 2522 2 t72+1.2407009817988002d+0*t15*t151*t152*t17 2523 t161 = 5.011795824473985d-2*t14*t160*t75 2524 t162 = 1/t1**9.999999999999999d-1 2525 t163 = 1.670598608157995d-2*t14*t162*t75*t77 2526 t164 = 1/t55**5 2527 t165 = 1/t80**2 2528 t166 = 1/t55**3 2529 t167 = 1/t35**5 2530 t168 = 1/t83**2 2531 t169 = 1/t35**3 2532 t170 = 1/t37**5 2533 t171 = 1/t86**2 2534 t172 = 1/t37**3 2535 t173 = t89**2 2536 t174 = 1/t58**2 2537 t175 = 6.178834917961894d-1*t147*t64+t153+4.63412618847142d- 2538 1 1*t144*t145 2539 t176 = 5.250822119331622d-1*t56*t60*t63*t64*t89*t90-1.0d+0*t 2540 1 175*t57*t60*t90+1.7502740397772074d-1*t147*t56*t60*t64+2. 2541 2 0d+0*t173*t174*t57*t60+1.3127055298329054d-1*t144*t145*t5 2542 3 6*t60+3.446391616107778d-2*t138*t60 2543 t177 = 1/t56**3 2544 t178 = 4.135669939329334d-1*t60*t75*t76*t89*t90-6.2035049089 2545 1 94001d-1*t17*t175*t60*t90+2.7571132928862224d-1*t159*t60* 2546 2 t75+1.2407009817988002d+0*t17*t173*t174*t60 2547 t179 = t94**2 2548 t180 = 1/t41**2 2549 t181 = 1.1439791123983827d+0*t147*t64+t153+8.57984334298787d 2550 1 -1*t144*t145 2551 t182 = 5.250822119331622d-1*t39*t43*t63*t64*t94*t95-1.0d+0*t 2552 1 181*t40*t43*t95+1.7502740397772074d-1*t147*t39*t43*t64+2. 2553 2 0d+0*t179*t180*t40*t43+1.3127055298329054d-1*t144*t145*t3 2554 3 9*t43+3.446391616107778d-2*t138*t43 2555 t183 = 1/t39**3 2556 t184 = 4.135669939329334d-1*t43*t75*t76*t94*t95-6.2035049089 2557 1 94001d-1*t17*t181*t43*t95+2.7571132928862224d-1*t159*t43* 2558 2 t75+1.2407009817988002d+0*t17*t179*t180*t43 2559 t185 = t99**2 2560 t186 = 1/t48**2 2561 t187 = 1.761046976492036d+0*t147*t64+t153+1.320785232369027d 2562 1 +0*t144*t145 2563 t188 = 5.250822119331622d-1*t100*t46*t50*t63*t64*t99+1.75027 2564 1 40397772074d-1*t147*t46*t50*t64-1.0d+0*t100*t187*t47*t50+ 2565 2 2.0d+0*t185*t186*t47*t50+1.3127055298329054d-1*t144*t145* 2566 3 t46*t50+3.446391616107778d-2*t138*t50 2567 t189 = 1/t46**3 2568 t190 = 4.135669939329334d-1*t100*t50*t75*t76*t99+2.757113292 2569 1 8862224d-1*t159*t50*t75-6.203504908994001d-1*t100*t17*t18 2570 2 7*t50+1.2407009817988002d+0*t17*t185*t186*t50 2571 t191 = -2.667310007273315d-3*t101*t48*t50*t98*t99-2.50589791 2572 1 22369923d-2*t102*t48*t50*t75*t99-2.667310007273315d-3*t18 2573 2 8*t49*t98+5.011795824473985d-2*t41*t43*t75*t94*t97+1.6705 2574 3 98608157995d-2*t162*t42*t75*t97+4.431373767749538d-3*t41* 2575 4 t43*t93*t94*t96+1.1634177699362593d-3*t183*t42*t63*t64*t9 2576 5 6+4.431373767749538d-3*t182*t42*t93+2.5058979122369923d-2 2577 6 *t58*t60*t75*t89*t92+8.352993040789976d-3*t162*t59*t75*t9 2578 7 2+2.2478670955426108d-3*t58*t60*t88*t89*t91+5.90157513329 2579 8 6435d-4*t177*t59*t63*t64*t91+2.2478670955426108d-3*t176*t 2580 9 59*t88+1.2690536516754763d-1*t147*t64*t85*t87+9.517902387 2581 : 566071d-2*t144*t145*t85*t87-9.995362477254237d-2*t138*t17 2582 ; 2*t87-1.6127625339649027d-1*t147*t64*t82*t84-1.2095719004 2583 < 736769d-1*t144*t145*t82*t84+1.270249377985834d-1*t138*t16 2584 = 9*t84-4.3465070592240396d-2*t147*t64*t79*t81-3.2598802944 2585 > 180294d-2*t144*t145*t79*t81+3.4234103112606934d-2*t138*t1 2586 ? 66*t81-5.011795824473985d-2*t13*t15*t71*t75*t77-1.6705986 2587 @ 08157995d-2*t14*t162*t75*t77+2.5058979122369923d-2*t178*t 2588 1 59*t75-2.5058979122369923d-2*t190*t49*t75-8.3529930407899 2589 2 76d-3*t102*t162*t49*t75+5.011795824473985d-2*t184*t42*t75 2590 3 -5.011795824473985d-2*t14*t160*t75-9.690227711544375d-4*t 2591 4 13*t15*t69*t71*t73-2.544083100456872d-4*t14*t157*t63*t64* 2592 5 t73-9.690227711544375d-4*t14*t155*t69+4.176057139642926d- 2593 6 2*t147*t64*t65*t67+3.1320428547321943d-2*t144*t145*t65*t6 2594 7 7-3.289159980064472d-2*t138*t142*t67-7.002785192652656d-4 2595 8 *t101*t189*t49*t63*t64+1.372209729363942d-1*t138*t170*t17 2596 9 1-2.560822746052464d-4*t138*t167*t168-7.662163788798045d- 2597 : 1*t138*t164*t165+1.2448480831567728d+0*t138*t139*t140 2598 t192 = 1.923661050931536d+0*t191*t23 2599 t193 = 1/t24**5 2600 t194 = 1/t106**2 2601 t195 = 2.255165148260897d-1*t138*t193*t194 2602 t196 = 1/t24**3 2603 t197 = -5.035668532593766d-3*t107*t138*t196 2604 t198 = 4.795123904554167d-3*t105*t107*t144*t145 2605 t199 = 6.393498539405557d-3*t105*t107*t147*t64 2606 t200 = -3.6490335179177674d-4*t109*t110*t112*t28*t30 2607 t201 = -2.722148880047894d-2*t110*t114*t28*t30*t75 2608 t202 = t110**2 2609 t203 = 1/t28**2 2610 t204 = 9.349526351979897d-2*t147*t64+t153+7.012144763984922d 2611 1 -2*t144*t145 2612 t205 = 5.250822119331622d-1*t110*t111*t26*t30*t63*t64+1.7502 2613 1 740397772074d-1*t147*t26*t30*t64-1.0d+0*t111*t204*t27*t30 2614 2 +2.0d+0*t202*t203*t27*t30+1.3127055298329054d-1*t144*t145 2615 3 *t26*t30+3.446391616107778d-2*t138*t30 2616 t206 = -3.6490335179177674d-4*t109*t205*t29 2617 t207 = 1/t26**3 2618 t208 = -9.580212955032547d-5*t112*t207*t29*t63*t64 2619 t209 = 4.135669939329334d-1*t110*t111*t30*t75*t76+2.75711329 2620 1 28862224d-1*t159*t30*t75-6.203504908994001d-1*t111*t17*t2 2621 2 04*t30+1.2407009817988002d+0*t17*t202*t203*t30 2622 t210 = -2.722148880047894d-2*t209*t29*t75 2623 t211 = -9.073829600159646d-3*t114*t162*t29*t75 2624 t212 = -8*t116*t118*t33 2625 t213 = 1.709920934161365d+0*(2.667310007273315d-3*t101*t48*t 2626 1 50*t98*t99+2.5058979122369923d-2*t102*t48*t50*t75*t99+2.6 2627 2 67310007273315d-3*t188*t49*t98-5.011795824473985d-2*t41*t 2628 3 43*t75*t94*t97-1.670598608157995d-2*t162*t42*t75*t97-4.43 2629 4 1373767749538d-3*t41*t43*t93*t94*t96-1.1634177699362593d- 2630 5 3*t183*t42*t63*t64*t96-4.431373767749538d-3*t182*t42*t93- 2631 6 1.2690536516754763d-1*t147*t64*t85*t87-9.517902387566071d 2632 7 -2*t144*t145*t85*t87+9.995362477254237d-2*t138*t172*t87+1 2633 8 .6127625339649027d-1*t147*t64*t82*t84+1.2095719004736769d 2634 9 -1*t144*t145*t82*t84-1.270249377985834d-1*t138*t169*t84+2 2635 : .5058979122369923d-2*t190*t49*t75+8.352993040789976d-3*t1 2636 ; 02*t162*t49*t75-5.011795824473985d-2*t184*t42*t75+7.00278 2637 < 5192652656d-4*t101*t189*t49*t63*t64-1.372209729363942d-1* 2638 = t138*t170*t171+2.560822746052464d-4*t138*t167*t168)+2.722 2639 > 148880047894d-2*t110*t114*t28*t30*t75+2.722148880047894d- 2640 ? 2*t209*t29*t75+9.073829600159646d-3*t114*t162*t29*t75+9.5 2641 @ 80212955032547d-5*t112*t207*t29*t63*t64-6.393498539405557 2642 1 d-3*t105*t107*t147*t64+3.6490335179177674d-4*t109*t110*t1 2643 2 12*t28*t30+3.6490335179177674d-4*t109*t205*t29+5.03566853 2644 3 2593766d-3*t107*t138*t196-2.255165148260897d-1*t138*t193* 2645 4 t194-4.795123904554167d-3*t105*t107*t144*t145 2646 t214 = t213*t33*t34 2647 t215 = 1/t1**6 2648 t216 = 20*t215*t33*t53 2649 t217 = t19**2 2650 t218 = 12*t217*t34*t53 2651 t219 = -32*t118*t120*t53+8*t116*t120*t34+t218+t216+t214+t212 2652 1 +t211+t210+t208+t206+t201+t200+t199+t198+t197+t195 2653 t220 = t125**2 2654 t221 = 1/t21**6.666666666666666d-1 2655 t222 = 1/t1**3 2656 t223 = -2*t19*t222 2657 t224 = 2*t122 2658 t225 = t224+t223 2659 t226 = t128**2 2660 t227 = 1/t22**6.666666666666666d-1 2661 t228 = 2*t19*t222 2662 t229 = -2*t122 2663 t230 = t229+t228 2664 t231 = 1.3333333333333333d+0*t129*t230+4.444444444444444d-1* 2665 1 t226*t227+1.3333333333333333d+0*t126*t225+4.4444444444444 2666 2 44d-1*t220*t221 2667 t232 = 1.923661050931536d+0*t231*t61+1.1250000000000002d+0*t 2668 1 231*t54+1.1250000000000002d+0*t219*t23+t192+t163+t161+t15 2669 2 8+t156+t150+t149+t148+t146+t143+t141+2.2500000000000003d+ 2670 3 0*t121*t130+3.847322101863072d+0*t103*t130 2671 t233 = -12*t217*t34*t53+t216+t214+t212+t211+t210+t208+t206+t 2672 1 201+t200+t199+t198+t197+t195 2673 t234 = 4.444444444444444d-1*t128*t135*t227+2.666666666666666 2674 1 6d+0*t129*t19*t222-2.6666666666666666d+0*t126*t19*t222+4. 2675 2 444444444444444d-1*t125*t134*t221 2676 t235 = 1.923661050931536d+0*t234*t61+1.1250000000000002d+0*t 2677 1 234*t54+1.1250000000000002d+0*t23*t233+t192+t163+t161+t15 2678 2 8+t156+t150+t149+t148+t146+t143+t141+1.1250000000000002d+ 2679 3 0*t121*t136+1.923661050931536d+0*t103*t136+1.125000000000 2680 4 0002d+0*t130*t133+1.923661050931536d+0*t103*t130 2681 t236 = 32*t118*t120*t53-8*t116*t120*t34+t218+t216+t214+t212+ 2682 1 t211+t210+t208+t206+t201+t200+t199+t198+t197+t195 2683 t237 = t134**2 2684 t238 = t229+t223 2685 t239 = t135**2 2686 t240 = t228+t224 2687 t241 = 1.3333333333333333d+0*t129*t240+4.444444444444444d-1* 2688 1 t227*t239+1.3333333333333333d+0*t126*t238+4.4444444444444 2689 2 44d-1*t221*t237 2690 t242 = 1.923661050931536d+0*t241*t61+1.1250000000000002d+0*t 2691 1 241*t54+1.1250000000000002d+0*t23*t236+t192+t163+t161+t15 2692 2 8+t156+t150+t149+t148+t146+t143+t141+2.2500000000000003d+ 2693 3 0*t133*t136+3.847322101863072d+0*t103*t136 2694 t243 = 1/t1**3.0d+0 2695 t244 = 1/t6**8 2696 t245 = 1/t66**3 2697 t246 = 4.947718859586276d+1*t243*t244*t245*t64 2698 t247 = 1/t6**6 2699 t248 = -2.2877665475865033d+0*t140*t243*t247*t64 2700 t249 = 1/t1**3.3333333333333337d+0 2701 t250 = 4.3569682910487045d+0*t139*t140*t249 2702 t251 = 1/t6**4 2703 t252 = 2.590619096601433d-2*t243*t251*t64*t67 2704 t253 = -1.1512059930225654d-1*t142*t249*t67 2705 t254 = 1/t1**2.0d+0 2706 t255 = 1/t3**7 2707 t256 = 2.610035712276828d-2*t254*t255*t65*t67 2708 t257 = 6.26408570946439d-2*t138*t145*t65*t67 2709 t258 = 1/t1**2.666666666666667d+0 2710 t259 = 6.96009523273821d-2*t258*t64*t65*t67 2711 t260 = 1.938045542308875d-3*t13*t15*t155*t69*t71 2712 t261 = 5.088166200913744d-4*t13*t15*t157*t63*t64*t71*t73 2713 t262 = 9.690227711544375d-4*t13*t15*t154*t69*t73 2714 t263 = 1.002359164894797d-1*t13*t15*t160*t71*t75 2715 t264 = 5.011795824473985d-2*t13*t15*t154*t75*t77 2716 t265 = 3.34119721631599d-2*t13*t15*t162*t71*t75*t77 2717 t266 = t71**3 2718 t267 = 1/t13**3 2719 t268 = -6.433264350067851d-1/t1**3.333333333333333d+0 2720 t269 = -5.436701222355962d-1*t258*t64+t268-2.038762958383485 2721 1 1d-1*t254*t255-4.893031100120365d-1*t138*t145 2722 t270 = -5.250822119331622d-1*t147*t15*t64*t71*t72*t9-3.93811 2723 1 65894987163d-1*t144*t145*t15*t71*t72*t9+7.876233178997433 2724 2 d-1*t15*t154*t63*t64*t72*t9-1.5752466357994865d+0*t15*t15 2725 3 1*t152*t63*t64*t9-2.917123399628679d-1*t15*t258*t64*t9-1. 2726 4 0939212748607545d-1*t15*t254*t255*t9-2.625411059665811d-1 2727 5 *t138*t145*t15*t9-1.0339174848323335d-1*t138*t15*t71*t72- 2728 6 1.0d+0*t10*t15*t269*t72+6.0d+0*t10*t15*t152*t154*t71-6.0d 2729 7 +0*t10*t15*t266*t267-1.2062370656377225d-1*t15*t249 2730 t271 = 9.690227711544375d-4*t14*t270*t69 2731 t272 = 5.088166200913744d-4*t14*t155*t157*t63*t64 2732 t273 = 1/t9**4 2733 t274 = 1.0018895862972538d-4*t138*t14*t273*t73 2734 t275 = -1.272041550228436d-4*t14*t144*t145*t157*t73 2735 t276 = -1.696055400304582d-4*t14*t147*t157*t64*t73 2736 t277 = 1/t1**3.6666666666666664d+0 2737 t278 = 6.203504908994001d-1*t15*t154*t72*t75*t76-1.240700981 2738 1 7988002d+0*t15*t151*t152*t75*t76-8.271339878658668d-1*t15 2739 2 *t159*t71*t72*t75-6.433264350067852d-1*t15*t277*t75-6.203 2740 3 504908994001d-1*t15*t17*t269*t72+3.7221029453964005d+0*t1 2741 4 5*t152*t154*t17*t71-3.7221029453964005d+0*t15*t17*t266*t2 2742 5 67 2743 t279 = 5.011795824473985d-2*t14*t278*t75 2744 t280 = 3.34119721631599d-2*t14*t160*t162*t75 2745 t281 = -1.6705986081579946d-2*t14*t254*t75*t77 2746 t282 = 1/t1**1.9999999999999998d+0 2747 t283 = 5.568662027193316d-3*t14*t282*t75*t77 2748 t284 = 1/t35**8 2749 t285 = 1/t83**3 2750 t286 = 1/t35**6 2751 t287 = 1/t35**4 2752 t288 = 1/t37**8 2753 t289 = 1/t86**3 2754 t290 = 1/t37**6 2755 t291 = 1/t37**4 2756 t292 = t89**3 2757 t293 = 1/t58**3 2758 t294 = -1.0298058196603158d+0*t258*t64+t268-3.86177182372618 2759 1 33d-1*t254*t255-9.26825237694284d-1*t138*t145 2760 t295 = t94**3 2761 t296 = 1/t41**3 2762 t297 = -1.9066318539973046d+0*t258*t64+t268-7.14986945248989 2763 1 1d-1*t254*t255-1.715968668597574d+0*t138*t145 2764 t298 = -5.250822119331622d-1*t147*t39*t43*t64*t94*t95-3.9381 2765 1 165894987163d-1*t144*t145*t39*t43*t94*t95-1.0339174848323 2766 2 335d-1*t138*t43*t94*t95+7.876233178997433d-1*t181*t39*t43 2767 3 *t63*t64*t95-1.0d+0*t297*t40*t43*t95+6.0d+0*t180*t181*t40 2768 4 *t43*t94-1.5752466357994865d+0*t179*t180*t39*t43*t63*t64- 2769 5 2.917123399628679d-1*t258*t39*t43*t64-6.0d+0*t295*t296*t4 2770 6 0*t43-1.0939212748607545d-1*t254*t255*t39*t43-2.625411059 2771 7 665811d-1*t138*t145*t39*t43-1.2062370656377225d-1*t249*t4 2772 8 3 2773 t299 = 1/t39**4 2774 t300 = -8.271339878658668d-1*t159*t43*t75*t94*t95+6.20350490 2775 1 8994001d-1*t181*t43*t75*t76*t95-6.203504908994001d-1*t17* 2776 2 t297*t43*t95+3.7221029453964005d+0*t17*t180*t181*t43*t94- 2777 3 1.2407009817988002d+0*t179*t180*t43*t75*t76-6.43326435006 2778 4 7852d-1*t277*t43*t75-3.7221029453964005d+0*t17*t295*t296* 2779 5 t43 2780 t301 = t99**3 2781 t302 = 1/t48**3 2782 t303 = -2.9350782941533937d+0*t258*t64+t268-1.10065436030752 2783 1 25d+0*t254*t255-2.6415704647380545d+0*t138*t145 2784 t304 = -5.250822119331622d-1*t100*t147*t46*t50*t64*t99+6.0d+ 2785 1 0*t186*t187*t47*t50*t99-3.9381165894987163d-1*t100*t144*t 2786 2 145*t46*t50*t99-1.0339174848323335d-1*t100*t138*t50*t99+7 2787 3 .876233178997433d-1*t100*t187*t46*t50*t63*t64-1.575246635 2788 4 7994865d+0*t185*t186*t46*t50*t63*t64-2.917123399628679d-1 2789 5 *t258*t46*t50*t64-1.0d+0*t100*t303*t47*t50-6.0d+0*t301*t3 2790 6 02*t47*t50-1.0939212748607545d-1*t254*t255*t46*t50-2.6254 2791 7 11059665811d-1*t138*t145*t46*t50-1.2062370656377225d-1*t2 2792 8 49*t50 2793 t305 = 1/t46**4 2794 t306 = -8.271339878658668d-1*t100*t159*t50*t75*t99+3.7221029 2795 1 453964005d+0*t17*t186*t187*t50*t99+6.203504908994001d-1*t 2796 2 100*t187*t50*t75*t76-1.2407009817988002d+0*t185*t186*t50* 2797 3 t75*t76-6.433264350067852d-1*t277*t50*t75-6.2035049089940 2798 4 01d-1*t100*t17*t303*t50-3.7221029453964005d+0*t17*t301*t3 2799 5 02*t50 2800 t307 = 1.923661050931536d+0*t23*(-5.33462001454663d-3*t188*t 2801 1 48*t50*t98*t99-5.011795824473985d-2*t190*t48*t50*t75*t99- 2802 2 1.670598608157995d-2*t102*t162*t48*t50*t75*t99-1.40055703 2803 3 8530531d-3*t101*t189*t48*t50*t63*t64*t99-2.66731000727331 2804 4 5d-3*t101*t187*t48*t50*t98-2.667310007273315d-3*t304*t49* 2805 5 t98+3.34119721631599d-2*t162*t41*t43*t75*t94*t97+5.011795 2806 6 824473985d-2*t181*t41*t43*t75*t97+5.568662027193316d-3*t2 2807 7 82*t42*t75*t97-1.6705986081579946d-2*t254*t42*t75*t97+2.3 2808 8 268355398725185d-3*t183*t41*t43*t63*t64*t94*t96+4.4313737 2809 9 67749538d-3*t181*t41*t43*t93*t96-7.756118466241728d-4*t14 2810 : 7*t183*t42*t64*t96+4.5816748203035834d-4*t138*t299*t42*t9 2811 ; 6-5.817088849681296d-4*t144*t145*t183*t42*t96+8.862747535 2812 < 499076d-3*t182*t41*t43*t93*t94+1.002359164894797d-1*t184* 2813 = t41*t43*t75*t94+4.431373767749538d-3*t298*t42*t93+1.67059 2814 > 8608157995d-2*t162*t58*t60*t75*t89*t92+2.5058979122369923 2815 ? d-2*t175*t58*t60*t75*t92+2.784331013596658d-3*t282*t59*t7 2816 @ 5*t92-8.352993040789973d-3*t254*t59*t75*t92+1.18031502665 2817 1 92868d-3*t177*t58*t60*t63*t64*t89*t91+2.2478670955426108d 2818 2 -3*t175*t58*t60*t88*t91-3.934383422197623d-4*t147*t177*t5 2819 3 9*t64*t91+2.3241090936607786d-4*t138*t59*t91/t56**4-2.950 2820 4 7875666482175d-4*t144*t145*t177*t59*t91+2.505897912236992 2821 5 3d-2*t59*t75*(-8.271339878658668d-1*t159*t60*t75*t89*t90+ 2822 6 6.203504908994001d-1*t175*t60*t75*t76*t90-6.2035049089940 2823 7 01d-1*t17*t294*t60*t90+3.7221029453964005d+0*t17*t174*t17 2824 8 5*t60*t89-1.2407009817988002d+0*t173*t174*t60*t75*t76-6.4 2825 9 33264350067852d-1*t277*t60*t75-3.7221029453964005d+0*t17* 2826 : t292*t293*t60)+2.2478670955426108d-3*t59*t88*(-5.25082211 2827 ; 9331622d-1*t147*t56*t60*t64*t89*t90-3.9381165894987163d-1 2828 < *t144*t145*t56*t60*t89*t90-1.0339174848323335d-1*t138*t60 2829 = *t89*t90+7.876233178997433d-1*t175*t56*t60*t63*t64*t90-1. 2830 > 0d+0*t294*t57*t60*t90+6.0d+0*t174*t175*t57*t60*t89-1.5752 2831 ? 466357994865d+0*t173*t174*t56*t60*t63*t64-2.9171233996286 2832 @ 79d-1*t258*t56*t60*t64-6.0d+0*t292*t293*t57*t60-1.0939212 2833 1 748607545d-1*t254*t255*t56*t60-2.625411059665811d-1*t138* 2834 2 t145*t56*t60-1.2062370656377225d-1*t249*t60)+4.4957341910 2835 3 852217d-3*t176*t58*t60*t88*t89+5.011795824473985d-2*t178* 2836 4 t58*t60*t75*t89-2.1150894194591274d-1*t258*t64*t85*t87-7. 2837 5 931585322971725d-2*t254*t255*t85*t87-1.9035804775132145d- 2838 6 1*t138*t145*t85*t87-7.872580557945579d-2*t243*t291*t64*t8 2839 7 7+3.498376867038983d-1*t172*t249*t87+2.6879375566081715d- 2840 8 1*t258*t64*t82*t84+1.007976583728064d-1*t254*t255*t82*t84 2841 9 +2.419143800947354d-1*t138*t145*t82*t84+1.000478029649287 2842 : 7d-1*t243*t287*t64*t84-4.445872822950419d-1*t169*t249*t84 2843 ; +7.244178432040066d-2*t258*t64*t79*t81+2.716566912015024d 2844 < -2*t254*t255*t79*t81+6.51976058883606d-2*t138*t145*t79*t8 2845 = 1+2.69635778788734d-2*t243*t64*t81/t55**4-1.1981936089412 2846 > 427d-1*t166*t249*t81+1.8009481522035156d+1*t243*t64/(t55* 2847 ? *8*t80**3)-3.34119721631599d-2*t13*t15*t162*t71*t75*t77-5 2848 @ .568662027193316d-3*t14*t282*t75*t77+1.6705986081579946d- 2849 1 2*t14*t254*t75*t77-5.011795824473985d-2*t13*t15*t154*t75* 2850 2 t77-1.002359164894797d-1*t13*t15*t160*t71*t75+1.670598608 2851 3 157995d-2*t162*t178*t59*t75-2.5058979122369923d-2*t102*t1 2852 4 87*t48*t50*t75-2.5058979122369923d-2*t306*t49*t75-2.78433 2853 5 1013596658d-3*t102*t282*t49*t75+8.352993040789973d-3*t102 2854 6 *t254*t49*t75-1.670598608157995d-2*t162*t190*t49*t75+5.01 2855 7 1795824473985d-2*t300*t42*t75+3.34119721631599d-2*t162*t1 2856 8 84*t42*t75-5.011795824473985d-2*t14*t278*t75-3.3411972163 2857 9 1599d-2*t14*t160*t162*t75-5.088166200913744d-4*t13*t15*t1 2858 : 57*t63*t64*t71*t73-9.690227711544375d-4*t13*t15*t154*t69* 2859 ; t73+1.696055400304582d-4*t14*t147*t157*t64*t73-1.00188958 2860 < 62972538d-4*t138*t14*t273*t73+1.272041550228436d-4*t14*t1 2861 = 44*t145*t157*t73-1.938045542308875d-3*t13*t15*t155*t69*t7 2862 > 1-9.690227711544375d-4*t14*t270*t69-6.96009523273821d-2*t 2863 ? 258*t64*t65*t67-2.610035712276828d-2*t254*t255*t65*t67-6. 2864 @ 26408570946439d-2*t138*t145*t65*t67-2.590619096601433d-2* 2865 1 t243*t251*t64*t67+1.1512059930225654d-1*t142*t249*t67+1.1 2866 2 803150266592868d-3*t176*t177*t59*t63*t64-1.40055703853053 2867 3 1d-3*t188*t189*t49*t63*t64+2.3268355398725185d-3*t182*t18 2868 4 3*t42*t63*t64-5.088166200913744d-4*t14*t155*t157*t63*t64- 2869 5 1.4081430686456894d+0*t165*t243*t64/t55**6+4.668523461768 2870 6 438d-4*t101*t147*t189*t49*t64+2.5218302197571857d-1*t171* 2871 7 t243*t290*t64-1.97833457907796d-1*t243*t288*t289*t64-4.70 2872 8 62486515309376d-4*t168*t243*t286*t64+5.421598446633554d-7 2873 9 *t243*t284*t285*t64+2.2877665475865033d+0*t140*t243*t247* 2874 : t64-4.947718859586276d+1*t243*t244*t245*t64-2.75777845398 2875 ; 8139d-4*t101*t138*t305*t49+3.501392596326328d-4*t101*t144 2876 < *t145*t189*t49-4.802734052773798d-1*t170*t171*t249+8.9628 2877 = 79611183625d-4*t167*t168*t249+2.681757326079316d+0*t164*t 2878 > 165*t249-4.3569682910487045d+0*t139*t140*t249) 2879 t308 = 1/t21**1.6666666666666669d+0 2880 t309 = 6*t19*t34 2881 t310 = -6*t222 2882 t311 = 1/t22**1.6666666666666669d+0 2883 t312 = -6*t19*t34 2884 t313 = 6*t222 2885 t314 = 1.3333333333333333d+0*t129*(t313+t312)-2.962962962962 2886 1 963d-1*t128**3*t311+1.3333333333333333d+0*t126*(t310+t309 2887 2 )-2.962962962962963d-1*t125**3*t308+1.3333333333333333d+0 2888 3 *t128*t227*t230+1.3333333333333333d+0*t125*t221*t225 2889 t315 = 1/t24**8 2890 t316 = 1/t106**3 2891 t317 = -1.0606128115063691d+1*t243*t315*t316*t64 2892 t318 = 1/t24**6 2893 t319 = 4.1445148651319325d-1*t194*t243*t318*t64 2894 t320 = -7.89307801891314d-1*t193*t194*t249 2895 t321 = 1/t24**4 2896 t322 = -3.9662099574848336d-3*t107*t243*t321*t64 2897 t323 = 1.762483986407818d-2*t107*t196*t249 2898 t324 = -3.995936587128472d-3*t105*t107*t254*t255 2899 t325 = -9.590247809108335d-3*t105*t107*t138*t145 2900 t326 = -1.0655830899009261d-2*t105*t107*t258*t64 2901 t327 = -7.298067035835535d-4*t109*t110*t205*t28*t30 2902 t328 = -1.9160425910065093d-4*t110*t112*t207*t28*t30*t63*t64 2903 t329 = -3.6490335179177674d-4*t109*t112*t204*t28*t30 2904 t330 = -5.444297760095788d-2*t110*t209*t28*t30*t75 2905 t331 = -2.722148880047894d-2*t114*t204*t28*t30*t75 2906 t332 = -1.8147659200319294d-2*t110*t114*t162*t28*t30*t75 2907 t333 = t110**3 2908 t334 = 1/t28**3 2909 t335 = -1.5582543919966493d-1*t258*t64+t268-5.84345396998743 2910 1 4d-2*t254*t255-1.4024289527969844d-1*t138*t145 2911 t336 = 7.876233178997433d-1*t111*t204*t26*t30*t63*t64-1.5752 2912 1 466357994865d+0*t202*t203*t26*t30*t63*t64-2.9171233996286 2913 2 79d-1*t258*t26*t30*t64-5.250822119331622d-1*t110*t111*t14 2914 3 7*t26*t30*t64-1.0d+0*t111*t27*t30*t335-6.0d+0*t27*t30*t33 2915 4 3*t334+6.0d+0*t110*t203*t204*t27*t30-1.0939212748607545d- 2916 5 1*t254*t255*t26*t30-3.9381165894987163d-1*t110*t111*t144* 2917 6 t145*t26*t30-2.625411059665811d-1*t138*t145*t26*t30-1.206 2918 7 2370656377225d-1*t249*t30-1.0339174848323335d-1*t110*t111 2919 8 *t138*t30 2920 t337 = -3.6490335179177674d-4*t109*t29*t336 2921 t338 = -1.9160425910065093d-4*t205*t207*t29*t63*t64 2922 t339 = 1/t26**4 2923 t340 = -3.7727995569144196d-5*t112*t138*t29*t339 2924 t341 = 4.790106477516273d-5*t112*t144*t145*t207*t29 2925 t342 = 6.386808636688365d-5*t112*t147*t207*t29*t64 2926 t343 = 6.203504908994001d-1*t111*t204*t30*t75*t76-1.24070098 2927 1 17988002d+0*t202*t203*t30*t75*t76-6.433264350067852d-1*t2 2928 2 77*t30*t75-8.271339878658668d-1*t110*t111*t159*t30*t75-6. 2929 3 203504908994001d-1*t111*t17*t30*t335-3.7221029453964005d+ 2930 4 0*t17*t30*t333*t334+3.7221029453964005d+0*t110*t17*t203*t 2931 5 204*t30 2932 t344 = -2.722148880047894d-2*t29*t343*t75 2933 t345 = -1.8147659200319294d-2*t162*t209*t29*t75 2934 t346 = 9.073829600159644d-3*t114*t254*t29*t75 2935 t347 = -3.024609866719882d-3*t114*t282*t29*t75 2936 t348 = 60*t116*t215*t33 2937 t349 = 36*t116*t217*t34 2938 t350 = t33*t34*(1.709920934161365d+0*(5.33462001454663d-3*t1 2939 1 88*t48*t50*t98*t99+5.011795824473985d-2*t190*t48*t50*t75* 2940 2 t99+1.670598608157995d-2*t102*t162*t48*t50*t75*t99+1.4005 2941 3 57038530531d-3*t101*t189*t48*t50*t63*t64*t99+2.6673100072 2942 4 73315d-3*t101*t187*t48*t50*t98+2.667310007273315d-3*t304* 2943 5 t49*t98-3.34119721631599d-2*t162*t41*t43*t75*t94*t97-5.01 2944 6 1795824473985d-2*t181*t41*t43*t75*t97-5.568662027193316d- 2945 7 3*t282*t42*t75*t97+1.6705986081579946d-2*t254*t42*t75*t97 2946 8 -2.3268355398725185d-3*t183*t41*t43*t63*t64*t94*t96-4.431 2947 9 373767749538d-3*t181*t41*t43*t93*t96+7.756118466241728d-4 2948 : *t147*t183*t42*t64*t96-4.5816748203035834d-4*t138*t299*t4 2949 ; 2*t96+5.817088849681296d-4*t144*t145*t183*t42*t96-8.86274 2950 < 7535499076d-3*t182*t41*t43*t93*t94-1.002359164894797d-1*t 2951 = 184*t41*t43*t75*t94-4.431373767749538d-3*t298*t42*t93+2.1 2952 > 150894194591274d-1*t258*t64*t85*t87+7.931585322971725d-2* 2953 ? t254*t255*t85*t87+1.9035804775132145d-1*t138*t145*t85*t87 2954 @ +7.872580557945579d-2*t243*t291*t64*t87-3.498376867038983 2955 1 d-1*t172*t249*t87-2.6879375566081715d-1*t258*t64*t82*t84- 2956 2 1.007976583728064d-1*t254*t255*t82*t84-2.419143800947354d 2957 3 -1*t138*t145*t82*t84-1.0004780296492877d-1*t243*t287*t64* 2958 4 t84+4.445872822950419d-1*t169*t249*t84+2.5058979122369923 2959 5 d-2*t102*t187*t48*t50*t75+2.5058979122369923d-2*t306*t49* 2960 6 t75+2.784331013596658d-3*t102*t282*t49*t75-8.352993040789 2961 7 973d-3*t102*t254*t49*t75+1.670598608157995d-2*t162*t190*t 2962 8 49*t75-5.011795824473985d-2*t300*t42*t75-3.34119721631599 2963 9 d-2*t162*t184*t42*t75+1.400557038530531d-3*t188*t189*t49* 2964 : t63*t64-2.3268355398725185d-3*t182*t183*t42*t63*t64-4.668 2965 ; 523461768438d-4*t101*t147*t189*t49*t64-2.5218302197571857 2966 < d-1*t171*t243*t290*t64+1.97833457907796d-1*t243*t288*t289 2967 = *t64+4.7062486515309376d-4*t168*t243*t286*t64-5.421598446 2968 > 633554d-7*t243*t284*t285*t64+2.757778453988139d-4*t101*t1 2969 ? 38*t305*t49-3.501392596326328d-4*t101*t144*t145*t189*t49+ 2970 @ 4.802734052773798d-1*t170*t171*t249-8.962879611183625d-4* 2971 1 t167*t168*t249)+2.722148880047894d-2*t29*t343*t75+5.44429 2972 2 7760095788d-2*t110*t209*t28*t30*t75+2.722148880047894d-2* 2973 3 t114*t204*t28*t30*t75+1.8147659200319294d-2*t110*t114*t16 2974 4 2*t28*t30*t75+3.024609866719882d-3*t114*t282*t29*t75-9.07 2975 5 3829600159644d-3*t114*t254*t29*t75+1.8147659200319294d-2* 2976 6 t162*t209*t29*t75+1.9160425910065093d-4*t110*t112*t207*t2 2977 7 8*t30*t63*t64+1.9160425910065093d-4*t205*t207*t29*t63*t64 2978 8 +3.9662099574848336d-3*t107*t243*t321*t64-4.1445148651319 2979 9 325d-1*t194*t243*t318*t64+1.0606128115063691d+1*t243*t315 2980 : *t316*t64-6.386808636688365d-5*t112*t147*t207*t29*t64+1.0 2981 ; 655830899009261d-2*t105*t107*t258*t64+3.7727995569144196d 2982 < -5*t112*t138*t29*t339+3.6490335179177674d-4*t109*t29*t336 2983 = +7.298067035835535d-4*t109*t110*t205*t28*t30+3.6490335179 2984 > 177674d-4*t109*t112*t204*t28*t30-4.790106477516273d-5*t11 2985 ? 2*t144*t145*t207*t29+3.995936587128472d-3*t105*t107*t254* 2986 @ t255-1.762483986407818d-2*t107*t196*t249+7.89307801891314 2987 1 d-1*t193*t194*t249+9.590247809108335d-3*t105*t107*t138*t1 2988 2 45) 2989 t351 = -12*t118*t213*t33 2990 t352 = -120*t33*t53/t1**7 2991 t353 = -144*t118*t217*t53 2992 t354 = 24*t19*t34*t53 2993 t355 = 2.0d+0*t235*wght 2994 t356 = 3.847322101863072d+0*t103*t234 2995 t357 = 1.3333333333333333d+0*t129*(t312+2*t222)-2.9629629629 2996 1 62963d-1*t135*t226*t311+1.3333333333333333d+0*t126*(t309- 2997 2 2*t222)-2.962962962962963d-1*t134*t220*t308+4.44444444444 2998 3 4444d-1*t135*t227*t230+1.7777777777777776d+0*t128*t19*t22 2999 4 2*t227+4.444444444444444d-1*t134*t221*t225-1.777777777777 3000 5 7776d+0*t125*t19*t221*t222 3001 t358 = -12*t116*t217*t34 3002 t359 = 48*t118*t217*t53 3003 t360 = -24*t19*t34*t53 3004 t361 = -8*t129*t19*t34+8*t126*t19*t34-2.962962962962963d-1*t 3005 1 128*t239*t311-2.962962962962963d-1*t125*t237*t308+4.44444 3006 2 4444444444d-1*t128*t227*t240+4.444444444444444d-1*t125*t2 3007 3 21*t238+1.7777777777777776d+0*t135*t19*t222*t227-1.777777 3008 4 7777777776d+0*t134*t19*t221*t222-2.6666666666666666d+0*t1 3009 5 29*t222+2.6666666666666666d+0*t126*t222 3010 t362 = 1.3333333333333333d+0*t126*(t313+t309)+1.333333333333 3011 1 3333d+0*t129*(t312+t310)-2.962962962962963d-1*t135**3*t31 3012 2 1-2.962962962962963d-1*t134**3*t308+1.3333333333333333d+0 3013 3 *t135*t227*t240+1.3333333333333333d+0*t134*t221*t238 3014 fnc(iq) = 1.0d+0*t1*t62*wght+fnc(iq) 3015 Amat(iq,D1_RA) = 1.0d+0*t1*t131*wght+t132+Amat(iq,D1_RA) 3016 Amat(iq,D1_RB) = 1.0d+0*t1*t137*wght+t132+Amat(iq,D1_RB) 3017 Amat2(iq,D2_RA_RA) = 1.0d+0*t1*t232*wght+2.0d+0*t131*wght+Am 3018 1 at2(iq,D2_RA_RA) 3019 Amat2(iq,D2_RA_RB) = 1.0d+0*t1*t235*wght+1.0d+0*t137*wght+1. 3020 1 0d+0*t131*wght+Amat2(iq,D2_RA_RB) 3021 Amat2(iq,D2_RB_RB) = 1.0d+0*t1*t242*wght+2.0d+0*t137*wght+Am 3022 1 at2(iq,D2_RB_RB) 3023 Amat3(iq,D3_RA_RA_RA) = 1.0d+0*t1*(1.923661050931536d+0*t314 3024 1 *t61+1.1250000000000002d+0*t314*t54+1.1250000000000002d+0 3025 2 *t23*(240*t120*t215*t53+t354+t353+t352+t351+t350+t349+t34 3026 3 8+t347+t346+t345+t344+t342+t341+t340+12*t120*t213*t34+t33 3027 4 8+t337+t332+t331+t330+t329+t328+t327+t326+t325+t324+t323+ 3028 5 t322+t320+t319+t317-96*t116*t118*t120)+t307+t283+t281+t28 3029 6 0+t279+t276+t275+t274+t272+t271+t265+t264+t263+t262+t261+ 3030 7 t260+t259+t257+t256+t253+t252+t250+t248+t246+3.3750000000 3031 8 00001d+0*t121*t231+5.770983152794609d+0*t103*t231+3.37500 3032 9 0000000001d+0*t130*t219+5.770983152794609d+0*t130*t191)*w 3033 : ght+3.0d+0*t232*wght+Amat3(iq,D3_RA_RA_RA) 3034 Amat3(iq,D3_RA_RA_RB) = 1.0d+0*t1*(1.923661050931536d+0*t357 3035 1 *t61+1.1250000000000002d+0*t357*t54+1.1250000000000002d+0 3036 2 *t23*(80*t120*t215*t53+t360+t359+t358+t352+t351+t350+t348 3037 3 +t347+t346+t345+t344+t342+t341+t340+4*t120*t213*t34+t338+ 3038 4 t337+t332+t331+t330+t329+t328+t327+t326+t325+t324+t323+t3 3039 5 22+t320+t319+t317-32*t116*t118*t120)+t356+t307+t283+t281+ 3040 6 t280+t279+t276+t275+t274+t272+t271+t265+t264+t263+t262+t2 3041 7 61+t260+t259+t257+t256+t253+t252+t250+t248+t246+2.2500000 3042 8 000000003d+0*t121*t234+2.2500000000000003d+0*t130*t233+1. 3043 9 1250000000000002d+0*t133*t231+1.923661050931536d+0*t103*t 3044 : 231+1.1250000000000002d+0*t136*t219+1.923661050931536d+0* 3045 ; t136*t191+3.847322101863072d+0*t130*t191)*wght+1.0d+0*t23 3046 < 2*wght+t355+Amat3(iq,D3_RA_RA_RB) 3047 Amat3(iq,D3_RA_RB_RB) = 1.0d+0*t1*(1.923661050931536d+0*t361 3048 1 *t61+1.1250000000000002d+0*t361*t54+1.1250000000000002d+0 3049 2 *t23*(-80*t120*t215*t53+t359+t358+t354+t352+t351+t350+t34 3050 3 8+t347+t346+t345+t344+t342+t341+t340-4*t120*t213*t34+t338 3051 4 +t337+t332+t331+t330+t329+t328+t327+t326+t325+t324+t323+t 3052 5 322+t320+t319+t317+32*t116*t118*t120)+t356+t307+t283+t281 3053 6 +t280+t279+t276+t275+t274+t272+t271+t265+t264+t263+t262+t 3054 7 261+t260+t259+t257+t256+t253+t252+t250+t248+t246+1.125000 3055 8 0000000002d+0*t121*t241+1.923661050931536d+0*t103*t241+1. 3056 9 1250000000000002d+0*t130*t236+2.2500000000000003d+0*t133* 3057 : t234+2.2500000000000003d+0*t136*t233+3.847322101863072d+0 3058 ; *t136*t191+1.923661050931536d+0*t130*t191)*wght+1.0d+0*t2 3059 < 42*wght+t355+Amat3(iq,D3_RA_RB_RB) 3060 Amat3(iq,D3_RB_RB_RB) = 1.0d+0*t1*(1.923661050931536d+0*t362 3061 1 *t61+1.1250000000000002d+0*t362*t54+1.1250000000000002d+0 3062 2 *t23*(-240*t120*t215*t53+t360+t353+t352+t351+t350+t349+t3 3063 3 48+t347+t346+t345+t344+t342+t341+t340-12*t120*t213*t34+t3 3064 4 38+t337+t332+t331+t330+t329+t328+t327+t326+t325+t324+t323 3065 5 +t322+t320+t319+t317+96*t116*t118*t120)+t307+t283+t281+t2 3066 6 80+t279+t276+t275+t274+t272+t271+t265+t264+t263+t262+t261 3067 7 +t260+t259+t257+t256+t253+t252+t250+t248+t246+3.375000000 3068 8 000001d+0*t133*t241+5.770983152794609d+0*t103*t241+3.3750 3069 9 00000000001d+0*t136*t236+5.770983152794609d+0*t136*t191)* 3070 : wght+3.0d+0*t242*wght+Amat3(iq,D3_RB_RB_RB) 3071 elseif (rhoa.gt.tol_rho.and.rhob.le.tol_rho) then 3072 t1 = rhoa**3.333333333333333d-1 3073 t2 = t1**5.0d-1 3074 t3 = 1/t2 3075 t4 = 1/t1 3076 t5 = 6.203504908994001d-1*t4 3077 t6 = t5+2.935818660072219d+0*t3+1.29352d+1 3078 t7 = abs(t6) 3079 t8 = 1/t7 3080 t9 = abs(t4) 3081 t10 = log(6.203504908994001d-1*t8*t9) 3082 t11 = 7.876233178997433d-1*t3 3083 t12 = t11+1.0498d-1 3084 t13 = t12**2 3085 t14 = log(1.0d+0*t13*t8) 3086 t15 = 1.5752466357994865d+0*t3 3087 t16 = t15+3.72744d+0 3088 t17 = atan(6.15199081975908d+0/t16) 3089 t18 = t5+8.414573716781907d-1*t3+1.14813d+1 3090 t19 = abs(t18) 3091 t20 = 1/t19 3092 t21 = log(6.203504908994001d-1*t20*t9) 3093 t22 = t11+2.28344d-1 3094 t23 = t22**2 3095 t24 = log(1.0d+0*t20*t23) 3096 t25 = t15+1.0683499999999999d+0 3097 t26 = atan(6.692072046645942d+0/t25) 3098 t27 = t5+1.0295812011585444d+1*t3+4.2719799999999997d+1 3099 t28 = abs(t27) 3100 t29 = 1/t28 3101 t30 = log(6.203504908994001d-1*t29*t9) 3102 t31 = t5+1.5849422788428325d+1*t3+1.01578d+2 3103 t32 = abs(t31) 3104 t33 = 1/t32 3105 t34 = log(6.203504908994001d-1*t33*t9) 3106 t35 = t11+4.09286d-1 3107 t36 = t35**2 3108 t37 = log(1.0d+0*t29*t36) 3109 t38 = t11+7.43294d-1 3110 t39 = t38**2 3111 t40 = log(1.0d+0*t33*t39) 3112 t41 = t15+1.3072d+1 3113 t42 = atan(4.4899888641576796d-2/t41) 3114 t43 = t15+2.0123100000000002d+1 3115 t44 = atan(1.171685277708971d+0/t43) 3116 t45 = t5+5.560951426165704d+0*t3+1.8057800000000002d+1 3117 t46 = abs(t45) 3118 t47 = 1/t46 3119 t48 = t11+3.25d-1 3120 t49 = t48**2 3121 t50 = t15+7.06042d+0 3122 t51 = 9.99999999999999d-1*(1.554535d-2*log(6.203504908994001 3123 1 d-1*t47*t9)+5.249139316978092d-2*atan(4.7309269095601136d 3124 2 +0/t50)+2.2478670955426108d-3*log(1.0d+0*t47*t49)-6.18818 3125 3 0297906176d-1*t44+2.052197293770518d+1*t42-2.667310007273 3126 4 315d-3*t40+4.431373767749538d-3*t37-1.554535d-2*t34+3.109 3127 5 07d-2*t30-3.8783294878113006d-2*t17-9.690227711544375d-4* 3128 6 t14-3.10907d-2*t10)+5.848223622634643d-1*(1.0d+0*(1.70992 3129 7 0934161365d+0*(6.188180297906176d-1*t44-2.052197293770518 3130 8 d+1*t42+2.667310007273315d-3*t40-4.431373767749538d-3*t37 3131 9 +1.554535d-2*t34-3.10907d-2*t30)+5.458482358638966d-3*t26 3132 : +3.6490335179177674d-4*t24+1.688686394038963d-2*t21)-5.45 3133 ; 8482358638966d-3*t26-3.6490335179177674d-4*t24-1.68868639 3134 < 4038963d-2*t21)+3.8783294878113006d-2*t17+9.6902277115443 3135 = 75d-4*t14+3.10907d-2*t10 3136 t52 = 1/t9 3137 t53 = -2.067834969664667d-1/rhoa**1.3333333333333333d+0 3138 t54 = 1/t2**3 3139 t55 = 1/rhoa**6.666666666666667d-1 3140 t56 = t53-4.8930311001203647d-1*t54*t55 3141 t57 = 1/t6 3142 t58 = 1/rhoa**1.6666666666666666d+0 3143 t59 = -6.203504908994001d-1*t56*t57*t8*t9-2.067834969664667d 3144 1 -1*t52*t58*t8 3145 t60 = 1/t16**2 3146 t61 = 3.784699104639999d+1*t60+1 3147 t62 = 1/t61 3148 t63 = 1/t13 3149 t64 = -1.0d+0*t13*t56*t57*t8-2.625411059665811d-1*t12*t54*t5 3150 1 5*t8 3151 t65 = t53-9.26825237694284d-1*t54*t55 3152 t66 = 1/t45 3153 t67 = -6.203504908994001d-1*t47*t65*t66*t9-2.067834969664667 3154 1 d-1*t47*t52*t58 3155 t68 = t53-1.715968668597574d+0*t54*t55 3156 t69 = 1/t27 3157 t70 = -6.203504908994001d-1*t29*t68*t69*t9-2.067834969664667 3158 1 d-1*t29*t52*t58 3159 t71 = t53-2.641570464738054d+0*t54*t55 3160 t72 = 1/t31 3161 t73 = -6.203504908994001d-1*t33*t71*t72*t9-2.067834969664667 3162 1 d-1*t33*t52*t58 3163 t74 = 1/t50**2 3164 t75 = 2.238166942360001d+1*t74+1 3165 t76 = 1/t75 3166 t77 = 1/t41**2 3167 t78 = 2.016000000025997d-3*t77+1 3168 t79 = 1/t78 3169 t80 = 1/t43**2 3170 t81 = 1.3728463899999485d+0*t80+1 3171 t82 = 1/t81 3172 t83 = 1/t49 3173 t84 = -1.0d+0*t47*t49*t65*t66-2.625411059665811d-1*t47*t48*t 3174 1 54*t55 3175 t85 = 1/t36 3176 t86 = -1.0d+0*t29*t36*t68*t69-2.625411059665811d-1*t29*t35*t 3177 1 54*t55 3178 t87 = 1/t39 3179 t88 = -1.0d+0*t33*t39*t71*t72-2.625411059665811d-1*t33*t38*t 3180 1 54*t55 3181 t89 = t53-1.4024289527969844d-1*t54*t55 3182 t90 = 1/t18 3183 t91 = -6.203504908994001d-1*t20*t89*t9*t90-2.067834969664667 3184 1 d-1*t20*t52*t58 3185 t92 = 1/t25**2 3186 t93 = 4.4783828277500004d+1*t92+1 3187 t94 = 1/t93 3188 t95 = 1/t23 3189 t96 = -1.0d+0*t20*t23*t89*t90-2.625411059665811d-1*t20*t22*t 3190 1 54*t55 3191 t97 = 5.848223622634643d-1*(1.0d+0*(3.6490335179177674d-4*t1 3192 1 9*t95*t96+9.590247809108334d-3*t54*t55*t92*t94+2.72214888 3193 2 0047894d-2*t19*t52*t91+1.709920934161365d+0*(2.6673100072 3194 3 73315d-3*t32*t87*t88-4.431373767749538d-3*t28*t85*t86+1.9 3195 4 035804775132142d-1*t54*t55*t80*t82-2.4191438009473537d-1* 3196 5 t54*t55*t77*t79+2.5058979122369923d-2*t32*t52*t73-5.01179 3197 6 5824473985d-2*t28*t52*t70))-3.6490335179177674d-4*t19*t95 3198 7 *t96-9.590247809108334d-3*t54*t55*t92*t94-2.7221488800478 3199 8 94d-2*t19*t52*t91)+9.99999999999999d-1*(-2.66731000727331 3200 9 5d-3*t32*t87*t88+4.431373767749538d-3*t28*t85*t86+2.24786 3201 : 70955426108d-3*t46*t83*t84-1.9035804775132142d-1*t54*t55* 3202 ; t80*t82+2.4191438009473537d-1*t54*t55*t77*t79+6.519760588 3203 < 836059d-2*t54*t55*t74*t76-2.5058979122369923d-2*t32*t52*t 3204 = 73+5.011795824473985d-2*t28*t52*t70-9.690227711544375d-4* 3205 > t63*t64*t7-5.011795824473985d-2*t52*t59*t7+2.505897912236 3206 ? 9923d-2*t46*t52*t67-6.264085709464389d-2*t54*t55*t60*t62) 3207 @ +9.690227711544375d-4*t63*t64*t7+5.011795824473985d-2*t52 3208 1 *t59*t7+6.264085709464389d-2*t54*t55*t60*t62 3209 t98 = 1/t61**2 3210 t99 = 1/t16**5 3211 t100 = 1/rhoa**2.3333333333333334d+0 3212 t101 = 1/t16**3 3213 t102 = 1/rhoa**1.6666666666666669d+0 3214 t103 = t56**2 3215 t104 = 1/t6**2 3216 t105 = 2.7571132928862224d-1/rhoa**2.333333333333333d+0 3217 t106 = 1/t2**5 3218 t107 = 1/rhoa**1.3333333333333336d+0 3219 t108 = 3.262020733413577d-1*t102*t54+2.4465155500601823d-1*t 3220 1 106*t107+t105 3221 t109 = 1/rhoa**2.6666666666666666d+0 3222 t110 = -6.203504908994001d-1*t108*t57*t8*t9+1.24070098179880 3223 1 02d+0*t103*t104*t8*t9+4.135669939329334d-1*t52*t56*t57*t5 3224 2 8*t8+2.7571132928862224d-1*t109*t52*t8 3225 t111 = 1/rhoa**9.999999999999999d-1 3226 t112 = 1/t12**3 3227 t113 = 5.250822119331622d-1*t12*t54*t55*t56*t57*t8-1.0d+0*t1 3228 1 08*t13*t57*t8+1.7502740397772074d-1*t102*t12*t54*t8+2.0d+ 3229 2 0*t103*t104*t13*t8+1.3127055298329054d-1*t106*t107*t12*t8 3230 3 +3.446391616107778d-2*t100*t8 3231 t114 = 1/t93**2 3232 t115 = 1/t25**5 3233 t116 = 1/t25**3 3234 t117 = t89**2 3235 t118 = 1/t18**2 3236 t119 = 9.349526351979897d-2*t102*t54+7.012144763984922d-2*t1 3237 1 06*t107+t105 3238 t120 = -6.203504908994001d-1*t119*t20*t9*t90+4.1356699393293 3239 1 34d-1*t20*t52*t58*t89*t90+1.2407009817988002d+0*t117*t118 3240 2 *t20*t9+2.7571132928862224d-1*t109*t20*t52 3241 t121 = 1/t22**3 3242 t122 = 5.250822119331622d-1*t20*t22*t54*t55*t89*t90-1.0d+0*t 3243 1 119*t20*t23*t90+1.7502740397772074d-1*t102*t20*t22*t54+2. 3244 2 0d+0*t117*t118*t20*t23+1.3127055298329054d-1*t106*t107*t2 3245 3 0*t22+3.446391616107778d-2*t100*t20 3246 t123 = 1/t78**2 3247 t124 = 1/t41**5 3248 t125 = 1/t41**3 3249 t126 = 1/t81**2 3250 t127 = 1/t43**5 3251 t128 = 1/t43**3 3252 t129 = t68**2 3253 t130 = 1/t27**2 3254 t131 = 1.1439791123983827d+0*t102*t54+8.57984334298787d-1*t1 3255 1 06*t107+t105 3256 t132 = -6.203504908994001d-1*t131*t29*t69*t9+1.2407009817988 3257 1 002d+0*t129*t130*t29*t9+4.135669939329334d-1*t29*t52*t58* 3258 2 t68*t69+2.7571132928862224d-1*t109*t29*t52 3259 t133 = t71**2 3260 t134 = 1/t31**2 3261 t135 = 1.761046976492036d+0*t102*t54+1.320785232369027d+0*t1 3262 1 06*t107+t105 3263 t136 = -6.203504908994001d-1*t135*t33*t72*t9+1.2407009817988 3264 1 002d+0*t133*t134*t33*t9+4.135669939329334d-1*t33*t52*t58* 3265 2 t71*t72+2.7571132928862224d-1*t109*t33*t52 3266 t137 = 1/t35**3 3267 t138 = 1/t38**3 3268 t139 = 5.250822119331622d-1*t29*t35*t54*t55*t68*t69-1.0d+0*t 3269 1 131*t29*t36*t69+1.7502740397772074d-1*t102*t29*t35*t54+2. 3270 2 0d+0*t129*t130*t29*t36+1.3127055298329054d-1*t106*t107*t2 3271 3 9*t35+3.446391616107778d-2*t100*t29 3272 t140 = 5.250822119331622d-1*t33*t38*t54*t55*t71*t72-1.0d+0*t 3273 1 135*t33*t39*t72+1.7502740397772074d-1*t102*t33*t38*t54+2. 3274 2 0d+0*t133*t134*t33*t39+1.3127055298329054d-1*t106*t107*t3 3275 3 3*t38+3.446391616107778d-2*t100*t33 3276 t141 = 1/t75**2 3277 t142 = 1/t50**5 3278 t143 = 1/t50**3 3279 t144 = t65**2 3280 t145 = 1/t45**2 3281 t146 = 6.178834917961894d-1*t102*t54+4.63412618847142d-1*t10 3282 1 6*t107+t105 3283 t147 = -6.203504908994001d-1*t146*t47*t66*t9+1.2407009817988 3284 1 002d+0*t144*t145*t47*t9+4.135669939329334d-1*t47*t52*t58* 3285 2 t65*t66+2.7571132928862224d-1*t109*t47*t52 3286 t148 = 1/t48**3 3287 t149 = 5.250822119331622d-1*t47*t48*t54*t55*t65*t66-1.0d+0*t 3288 1 146*t47*t49*t66+1.7502740397772074d-1*t102*t47*t48*t54+2. 3289 2 0d+0*t144*t145*t47*t49+1.3127055298329054d-1*t106*t107*t4 3290 3 7*t48+3.446391616107778d-2*t100*t47 3291 t150 = 9.99999999999999d-1*(1.2448480831567728d+0*t100*t98*t 3292 1 99-2.667310007273315d-3*t31*t33*t71*t87*t88-7.00278519265 3293 2 2656d-4*t138*t32*t54*t55*t88-2.667310007273315d-3*t140*t3 3294 3 2*t87+4.431373767749538d-3*t27*t29*t68*t85*t86+1.16341776 3295 4 99362593d-3*t137*t28*t54*t55*t86+4.431373767749538d-3*t13 3296 5 9*t28*t85+2.2478670955426108d-3*t45*t47*t65*t83*t84+5.901 3297 6 575133296435d-4*t148*t46*t54*t55*t84+2.2478670955426108d- 3298 7 3*t149*t46*t83+1.2690536516754763d-1*t102*t54*t80*t82+9.5 3299 8 17902387566071d-2*t106*t107*t80*t82-9.995362477254237d-2* 3300 9 t100*t128*t82-9.690227711544375d-4*t56*t6*t63*t64*t8-5.01 3301 : 1795824473985d-2*t52*t56*t59*t6*t8-1.6127625339649027d-1* 3302 ; t102*t54*t77*t79-1.2095719004736769d-1*t106*t107*t77*t79+ 3303 < 1.270249377985834d-1*t100*t125*t79-4.3465070592240396d-2* 3304 = t102*t54*t74*t76-3.2598802944180294d-2*t106*t107*t74*t76+ 3305 > 3.4234103112606934d-2*t100*t143*t76-2.5058979122369923d-2 3306 ? *t31*t33*t52*t71*t73-8.352993040789976d-3*t111*t32*t52*t7 3307 @ 3+5.011795824473985d-2*t27*t29*t52*t68*t70+1.670598608157 3308 1 995d-2*t111*t28*t52*t70-2.544083100456872d-4*t112*t54*t55 3309 2 *t64*t7-9.690227711544375d-4*t113*t63*t7-1.67059860815799 3310 3 5d-2*t111*t52*t59*t7-5.011795824473985d-2*t110*t52*t7+2.5 3311 4 058979122369923d-2*t45*t47*t52*t65*t67+8.352993040789976d 3312 5 -3*t111*t46*t52*t67+4.176057139642926d-2*t102*t54*t60*t62 3313 6 +3.1320428547321943d-2*t106*t107*t60*t62-3.28915998006447 3314 7 2d-2*t100*t101*t62+2.5058979122369923d-2*t147*t46*t52-2.5 3315 8 058979122369923d-2*t136*t32*t52+5.011795824473985d-2*t132 3316 9 *t28*t52-7.662163788798045d-1*t100*t141*t142+1.3722097293 3317 : 63942d-1*t100*t126*t127-2.560822746052464d-4*t100*t123*t1 3318 ; 24)-1.2448480831567728d+0*t100*t98*t99+5.848223622634643d 3319 < -1*(1.0d+0*(3.6490335179177674d-4*t18*t20*t89*t95*t96+9.5 3320 = 80212955032547d-5*t121*t19*t54*t55*t96+3.6490335179177674 3321 > d-4*t122*t19*t95-6.393498539405557d-3*t102*t54*t92*t94-4. 3322 ? 795123904554167d-3*t106*t107*t92*t94+5.035668532593766d-3 3323 @ *t100*t116*t94+2.722148880047894d-2*t18*t20*t52*t89*t91+9 3324 1 .073829600159646d-3*t111*t19*t52*t91+1.709920934161365d+0 3325 2 *(2.667310007273315d-3*t31*t33*t71*t87*t88+7.002785192652 3326 3 656d-4*t138*t32*t54*t55*t88+2.667310007273315d-3*t140*t32 3327 4 *t87-4.431373767749538d-3*t27*t29*t68*t85*t86-1.163417769 3328 5 9362593d-3*t137*t28*t54*t55*t86-4.431373767749538d-3*t139 3329 6 *t28*t85-1.2690536516754763d-1*t102*t54*t80*t82-9.5179023 3330 7 87566071d-2*t106*t107*t80*t82+9.995362477254237d-2*t100*t 3331 8 128*t82+1.6127625339649027d-1*t102*t54*t77*t79+1.20957190 3332 9 04736769d-1*t106*t107*t77*t79-1.270249377985834d-1*t100*t 3333 : 125*t79+2.5058979122369923d-2*t31*t33*t52*t71*t73+8.35299 3334 ; 3040789976d-3*t111*t32*t52*t73-5.011795824473985d-2*t27*t 3335 < 29*t52*t68*t70-1.670598608157995d-2*t111*t28*t52*t70+2.50 3336 = 58979122369923d-2*t136*t32*t52-5.011795824473985d-2*t132* 3337 > t28*t52-1.372209729363942d-1*t100*t126*t127+2.56082274605 3338 ? 2464d-4*t100*t123*t124)+2.722148880047894d-2*t120*t19*t52 3339 @ -2.255165148260897d-1*t100*t114*t115)-3.6490335179177674d 3340 1 -4*t18*t20*t89*t95*t96-9.580212955032547d-5*t121*t19*t54* 3341 2 t55*t96-3.6490335179177674d-4*t122*t19*t95+6.393498539405 3342 3 557d-3*t102*t54*t92*t94+4.795123904554167d-3*t106*t107*t9 3343 4 2*t94-5.035668532593766d-3*t100*t116*t94-2.72214888004789 3344 5 4d-2*t18*t20*t52*t89*t91-9.073829600159646d-3*t111*t19*t5 3345 6 2*t91-2.722148880047894d-2*t120*t19*t52+2.255165148260897 3346 7 d-1*t100*t114*t115)+9.690227711544375d-4*t56*t6*t63*t64*t 3347 8 8+5.011795824473985d-2*t52*t56*t59*t6*t8+2.54408310045687 3348 9 2d-4*t112*t54*t55*t64*t7+9.690227711544375d-4*t113*t63*t7 3349 : +1.670598608157995d-2*t111*t52*t59*t7+5.011795824473985d- 3350 ; 2*t110*t52*t7-4.176057139642926d-2*t102*t54*t60*t62-3.132 3351 < 0428547321943d-2*t106*t107*t60*t62+3.289159980064472d-2*t 3352 = 100*t101*t62 3353 t151 = 1/rhoa**3.3333333333333337d+0 3354 t152 = 1/t61**3 3355 t153 = 1/t16**8 3356 t154 = 1/rhoa**3.0d+0 3357 t155 = 1/t16**6 3358 t156 = 1/t16**4 3359 t157 = 1/rhoa**2.666666666666667d+0 3360 t158 = 1/t12**4 3361 t159 = 1/t2**7 3362 t160 = 1/rhoa**2.0d+0 3363 t161 = 1/rhoa**1.9999999999999998d+0 3364 t162 = t56**3 3365 t163 = 1/t6**3 3366 t164 = -6.433264350067851d-1/rhoa**3.333333333333333d+0 3367 t165 = -5.436701222355962d-1*t157*t54+t164-2.038762958383485 3368 1 1d-1*t159*t160-4.893031100120365d-1*t100*t106 3369 t166 = 1/rhoa**3.6666666666666664d+0 3370 t167 = -6.203504908994001d-1*t165*t57*t8*t9+3.72210294539640 3371 1 05d+0*t104*t108*t56*t8*t9-3.7221029453964005d+0*t162*t163 3372 2 *t8*t9+6.203504908994001d-1*t108*t52*t57*t58*t8-1.2407009 3373 3 817988002d+0*t103*t104*t52*t58*t8-8.271339878658668d-1*t1 3374 4 09*t52*t56*t57*t8-6.433264350067852d-1*t166*t52*t8 3375 t168 = -5.250822119331622d-1*t102*t12*t54*t56*t57*t8-3.93811 3376 1 65894987163d-1*t106*t107*t12*t56*t57*t8-1.033917484832333 3377 2 5d-1*t100*t56*t57*t8+7.876233178997433d-1*t108*t12*t54*t5 3378 3 5*t57*t8-1.0d+0*t13*t165*t57*t8+6.0d+0*t104*t108*t13*t56* 3379 4 t8-1.5752466357994865d+0*t103*t104*t12*t54*t55*t8-2.91712 3380 5 3399628679d-1*t12*t157*t54*t8-6.0d+0*t13*t162*t163*t8-1.0 3381 6 939212748607545d-1*t12*t159*t160*t8-1.2062370656377223d-1 3382 7 *t151*t8-2.625411059665811d-1*t100*t106*t12*t8 3383 t169 = 1/t93**3 3384 t170 = 1/t25**8 3385 t171 = 1/t25**6 3386 t172 = 1/t25**4 3387 t173 = 1/t22**4 3388 t174 = t89**3 3389 t175 = 1/t18**3 3390 t176 = -1.5582543919966493d-1*t157*t54+t164-5.84345396998743 3391 1 4d-2*t159*t160-1.4024289527969844d-1*t100*t106 3392 t177 = -6.203504908994001d-1*t176*t20*t9*t90-8.2713398786586 3393 1 68d-1*t109*t20*t52*t89*t90+6.203504908994001d-1*t119*t20* 3394 2 t52*t58*t90+3.7221029453964005d+0*t118*t119*t20*t89*t9-3. 3395 3 7221029453964005d+0*t174*t175*t20*t9-1.2407009817988002d+ 3396 4 0*t117*t118*t20*t52*t58-6.433264350067852d-1*t166*t20*t52 3397 t178 = -5.250822119331622d-1*t102*t20*t22*t54*t89*t90-3.9381 3398 1 165894987163d-1*t106*t107*t20*t22*t89*t90-1.0339174848323 3399 2 335d-1*t100*t20*t89*t90+7.876233178997433d-1*t119*t20*t22 3400 3 *t54*t55*t90-1.0d+0*t176*t20*t23*t90+6.0d+0*t118*t119*t20 3401 4 *t23*t89-1.5752466357994865d+0*t117*t118*t20*t22*t54*t55- 3402 5 2.917123399628679d-1*t157*t20*t22*t54-6.0d+0*t174*t175*t2 3403 6 0*t23-1.0939212748607545d-1*t159*t160*t20*t22-2.625411059 3404 7 665811d-1*t100*t106*t20*t22-1.2062370656377223d-1*t151*t2 3405 8 0 3406 t179 = 1/t78**3 3407 t180 = 1/t41**8 3408 t181 = 1/t41**6 3409 t182 = 1/t41**4 3410 t183 = 1/t81**3 3411 t184 = 1/t43**8 3412 t185 = 1/t43**6 3413 t186 = 1/t43**4 3414 t187 = 1/t35**4 3415 t188 = 1/t38**4 3416 t189 = t68**3 3417 t190 = 1/t27**3 3418 t191 = -1.9066318539973046d+0*t157*t54+t164-7.14986945248989 3419 1 1d-1*t159*t160-1.715968668597574d+0*t100*t106 3420 t192 = -6.203504908994001d-1*t191*t29*t69*t9+3.7221029453964 3421 1 005d+0*t130*t131*t29*t68*t9-3.7221029453964005d+0*t189*t1 3422 2 90*t29*t9-8.271339878658668d-1*t109*t29*t52*t68*t69+6.203 3423 3 504908994001d-1*t131*t29*t52*t58*t69-1.2407009817988002d+ 3424 4 0*t129*t130*t29*t52*t58-6.433264350067852d-1*t166*t29*t52 3425 t193 = t71**3 3426 t194 = 1/t31**3 3427 t195 = -2.9350782941533937d+0*t157*t54+t164-1.10065436030752 3428 1 25d+0*t159*t160-2.6415704647380545d+0*t100*t106 3429 t196 = -6.203504908994001d-1*t195*t33*t72*t9+3.7221029453964 3430 1 005d+0*t134*t135*t33*t71*t9-3.7221029453964005d+0*t193*t1 3431 2 94*t33*t9-8.271339878658668d-1*t109*t33*t52*t71*t72+6.203 3432 3 504908994001d-1*t135*t33*t52*t58*t72-1.2407009817988002d+ 3433 4 0*t133*t134*t33*t52*t58-6.433264350067852d-1*t166*t33*t52 3434 t197 = -5.250822119331622d-1*t102*t29*t35*t54*t68*t69-3.9381 3435 1 165894987163d-1*t106*t107*t29*t35*t68*t69-1.0339174848323 3436 2 335d-1*t100*t29*t68*t69+7.876233178997433d-1*t131*t29*t35 3437 3 *t54*t55*t69-1.0d+0*t191*t29*t36*t69+6.0d+0*t130*t131*t29 3438 4 *t36*t68-1.5752466357994865d+0*t129*t130*t29*t35*t54*t55- 3439 5 2.917123399628679d-1*t157*t29*t35*t54-6.0d+0*t189*t190*t2 3440 6 9*t36-1.0939212748607545d-1*t159*t160*t29*t35-2.625411059 3441 7 665811d-1*t100*t106*t29*t35-1.2062370656377223d-1*t151*t2 3442 8 9 3443 t198 = -5.250822119331622d-1*t102*t33*t38*t54*t71*t72-3.9381 3444 1 165894987163d-1*t106*t107*t33*t38*t71*t72-1.0339174848323 3445 2 335d-1*t100*t33*t71*t72+7.876233178997433d-1*t135*t33*t38 3446 3 *t54*t55*t72-1.0d+0*t195*t33*t39*t72+6.0d+0*t134*t135*t33 3447 4 *t39*t71-1.5752466357994865d+0*t133*t134*t33*t38*t54*t55- 3448 5 2.917123399628679d-1*t157*t33*t38*t54-6.0d+0*t193*t194*t3 3449 6 3*t39-1.0939212748607545d-1*t159*t160*t33*t38-2.625411059 3450 7 665811d-1*t100*t106*t33*t38-1.2062370656377223d-1*t151*t3 3451 8 3 3452 t199 = t65**3 3453 t200 = 1/t45**3 3454 t201 = -1.0298058196603158d+0*t157*t54+t164-3.86177182372618 3455 1 33d-1*t159*t160-9.26825237694284d-1*t100*t106 3456 fnc(iq) = 1.0d+0*rhoa*t51*wght+fnc(iq) 3457 Amat(iq,D1_RA) = 1.0d+0*rhoa*t97*wght+1.0d+0*t51*wght+Amat(i 3458 1 q,D1_RA) 3459 Amat2(iq,D2_RA_RA) = 2.0d+0*t97*wght+1.0d+0*rhoa*t150*wght+A 3460 1 mat2(iq,D2_RA_RA) 3461 Amat3(iq,D3_RA_RA_RA) = 1.0d+0*rhoa*(9.99999999999999d-1*(-4 3462 1 .356968291048705d+0*t151*t98*t99+2.2877665475865033d+0*t1 3463 2 54*t155*t54*t98+2.5058979122369923d-2*t46*t52*(-6.2035049 3464 3 08994001d-1*t201*t47*t66*t9+3.7221029453964005d+0*t145*t1 3465 4 46*t47*t65*t9-3.7221029453964005d+0*t199*t200*t47*t9-8.27 3466 5 1339878658668d-1*t109*t47*t52*t65*t66+6.203504908994001d- 3467 6 1*t146*t47*t52*t58*t66-1.2407009817988002d+0*t144*t145*t4 3468 7 7*t52*t58-6.433264350067852d-1*t166*t47*t52)-2.6673100072 3469 8 73315d-3*t135*t31*t33*t87*t88-1.400557038530531d-3*t138*t 3470 9 31*t33*t54*t55*t71*t88+4.668523461768438d-4*t102*t138*t32 3471 : *t54*t88-2.757778453988139d-4*t100*t188*t32*t88+3.5013925 3472 ; 96326328d-4*t106*t107*t138*t32*t88-5.33462001454663d-3*t1 3473 < 40*t31*t33*t71*t87-2.667310007273315d-3*t198*t32*t87+4.43 3474 = 1373767749538d-3*t131*t27*t29*t85*t86+2.3268355398725185d 3475 > -3*t137*t27*t29*t54*t55*t68*t86-7.756118466241728d-4*t102 3476 ? *t137*t28*t54*t86+4.5816748203035834d-4*t100*t187*t28*t86 3477 @ -5.817088849681296d-4*t106*t107*t137*t28*t86+8.8627475354 3478 1 99076d-3*t139*t27*t29*t68*t85+4.431373767749538d-3*t197*t 3479 2 28*t85+2.2478670955426108d-3*t146*t45*t47*t83*t84+1.18031 3480 3 50266592868d-3*t148*t45*t47*t54*t55*t65*t84-3.93438342219 3481 4 7623d-4*t102*t148*t46*t54*t84+2.3241090936607786d-4*t100* 3482 5 t46*t84/t48**4-2.9507875666482175d-4*t106*t107*t148*t46*t 3483 6 84+2.2478670955426108d-3*t46*(-5.250822119331622d-1*t102* 3484 7 t47*t48*t54*t65*t66-3.9381165894987163d-1*t106*t107*t47*t 3485 8 48*t65*t66-1.0339174848323335d-1*t100*t47*t65*t66+7.87623 3486 9 3178997433d-1*t146*t47*t48*t54*t55*t66-1.0d+0*t201*t47*t4 3487 : 9*t66+6.0d+0*t145*t146*t47*t49*t65-1.5752466357994865d+0* 3488 ; t144*t145*t47*t48*t54*t55-2.917123399628679d-1*t157*t47*t 3489 < 48*t54-6.0d+0*t199*t200*t47*t49-1.0939212748607545d-1*t15 3490 = 9*t160*t47*t48-2.625411059665811d-1*t100*t106*t47*t48-1.2 3491 > 062370656377223d-1*t151*t47)*t83+4.4957341910852217d-3*t1 3492 ? 49*t45*t47*t65*t83-2.1150894194591274d-1*t157*t54*t80*t82 3493 @ -7.931585322971725d-2*t159*t160*t80*t82-1.903580477513214 3494 1 5d-1*t100*t106*t80*t82-7.872580557945579d-2*t154*t186*t54 3495 2 *t82+3.498376867038983d-1*t128*t151*t82-9.690227711544375 3496 3 d-4*t108*t6*t63*t64*t8-5.088166200913744d-4*t112*t54*t55* 3497 4 t56*t6*t64*t8-1.938045542308875d-3*t113*t56*t6*t63*t8-3.3 3498 5 4119721631599d-2*t111*t52*t56*t59*t6*t8-5.011795824473985 3499 6 d-2*t108*t52*t59*t6*t8-1.002359164894797d-1*t110*t52*t56* 3500 7 t6*t8+2.6879375566081715d-1*t157*t54*t77*t79+1.0079765837 3501 8 28064d-1*t159*t160*t77*t79+2.419143800947354d-1*t100*t106 3502 9 *t77*t79+1.0004780296492877d-1*t154*t182*t54*t79-4.445872 3503 : 822950419d-1*t125*t151*t79+7.244178432040066d-2*t157*t54* 3504 ; t74*t76+2.716566912015024d-2*t159*t160*t74*t76+6.51976058 3505 < 883606d-2*t100*t106*t74*t76+2.69635778788734d-2*t154*t54* 3506 = t76/t50**4-1.1981936089412427d-1*t143*t151*t76+1.80094815 3507 > 22035156d+1*t154*t54/(t50**8*t75**3)-1.670598608157995d-2 3508 ? *t111*t31*t33*t52*t71*t73-2.5058979122369923d-2*t135*t31* 3509 @ t33*t52*t73-2.784331013596658d-3*t161*t32*t52*t73+8.35299 3510 1 3040789973d-3*t160*t32*t52*t73-5.011795824473985d-2*t136* 3511 2 t31*t33*t52*t71+3.34119721631599d-2*t111*t27*t29*t52*t68* 3512 3 t70+5.011795824473985d-2*t131*t27*t29*t52*t70+5.568662027 3513 4 193316d-3*t161*t28*t52*t70-1.6705986081579946d-2*t160*t28 3514 5 *t52*t70+1.696055400304582d-4*t102*t112*t54*t64*t7-1.0018 3515 6 895862972538d-4*t100*t158*t64*t7+1.272041550228436d-4*t10 3516 7 6*t107*t112*t64*t7-9.690227711544375d-4*t168*t63*t7-5.568 3517 8 662027193316d-3*t161*t52*t59*t7+1.6705986081579946d-2*t16 3518 9 0*t52*t59*t7-5.088166200913744d-4*t112*t113*t54*t55*t7-5. 3519 : 011795824473985d-2*t167*t52*t7-3.34119721631599d-2*t110*t 3520 ; 111*t52*t7+1.002359164894797d-1*t132*t27*t29*t52*t68+1.67 3521 < 0598608157995d-2*t111*t45*t47*t52*t65*t67+2.5058979122369 3522 = 923d-2*t146*t45*t47*t52*t67+2.784331013596658d-3*t161*t46 3523 > *t52*t67-8.352993040789973d-3*t160*t46*t52*t67+5.01179582 3524 ? 4473985d-2*t147*t45*t47*t52*t65-6.96009523273821d-2*t157* 3525 @ t54*t60*t62-2.610035712276828d-2*t159*t160*t60*t62-6.2640 3526 1 8570946439d-2*t100*t106*t60*t62-2.590619096601433d-2*t154 3527 2 *t156*t54*t62+1.1512059930225654d-1*t101*t151*t62+1.18031 3528 3 50266592868d-3*t148*t149*t46*t54*t55-1.400557038530531d-3 3529 4 *t138*t140*t32*t54*t55+2.3268355398725185d-3*t137*t139*t2 3530 5 8*t54*t55-1.4081430686456894d+0*t141*t154*t54/t50**6+2.52 3531 6 18302197571857d-1*t126*t154*t185*t54-1.97833457907796d-1* 3532 7 t154*t183*t184*t54-4.7062486515309376d-4*t123*t154*t181*t 3533 8 54+5.421598446633554d-7*t154*t179*t180*t54-4.947718859586 3534 9 276d+1*t152*t153*t154*t54+1.670598608157995d-2*t111*t147* 3535 : t46*t52-2.5058979122369923d-2*t196*t32*t52-1.670598608157 3536 ; 995d-2*t111*t136*t32*t52+5.011795824473985d-2*t192*t28*t5 3537 < 2+3.34119721631599d-2*t111*t132*t28*t52+2.681757326079316 3538 = d+0*t141*t142*t151-4.802734052773798d-1*t126*t127*t151+8. 3539 > 962879611183625d-4*t123*t124*t151)+4.356968291048705d+0*t 3540 ? 151*t98*t99-2.2877665475865033d+0*t154*t155*t54*t98+5.848 3541 @ 223622634643d-1*(1.0d+0*(3.6490335179177674d-4*t119*t18*t 3542 1 20*t95*t96+1.9160425910065093d-4*t121*t18*t20*t54*t55*t89 3543 2 *t96-6.386808636688365d-5*t102*t121*t19*t54*t96+3.7727995 3544 3 569144196d-5*t100*t173*t19*t96-4.790106477516273d-5*t106* 3545 4 t107*t121*t19*t96+7.298067035835535d-4*t122*t18*t20*t89*t 3546 5 95+3.6490335179177674d-4*t178*t19*t95+1.0655830899009261d 3547 6 -2*t157*t54*t92*t94+3.995936587128472d-3*t159*t160*t92*t9 3548 7 4+9.590247809108335d-3*t100*t106*t92*t94+3.96620995748483 3549 8 36d-3*t154*t172*t54*t94-1.7624839864078184d-2*t116*t151*t 3550 9 94+1.8147659200319294d-2*t111*t18*t20*t52*t89*t91+2.72214 3551 : 8880047894d-2*t119*t18*t20*t52*t91+3.024609866719882d-3*t 3552 ; 161*t19*t52*t91-9.073829600159644d-3*t160*t19*t52*t91+5.4 3553 < 44297760095788d-2*t120*t18*t20*t52*t89+1.709920934161365d 3554 = +0*(2.667310007273315d-3*t135*t31*t33*t87*t88+1.400557038 3555 > 530531d-3*t138*t31*t33*t54*t55*t71*t88-4.668523461768438d 3556 ? -4*t102*t138*t32*t54*t88+2.757778453988139d-4*t100*t188*t 3557 @ 32*t88-3.501392596326328d-4*t106*t107*t138*t32*t88+5.3346 3558 1 2001454663d-3*t140*t31*t33*t71*t87+2.667310007273315d-3*t 3559 2 198*t32*t87-4.431373767749538d-3*t131*t27*t29*t85*t86-2.3 3560 3 268355398725185d-3*t137*t27*t29*t54*t55*t68*t86+7.7561184 3561 4 66241728d-4*t102*t137*t28*t54*t86-4.5816748203035834d-4*t 3562 5 100*t187*t28*t86+5.817088849681296d-4*t106*t107*t137*t28* 3563 6 t86-8.862747535499076d-3*t139*t27*t29*t68*t85-4.431373767 3564 7 749538d-3*t197*t28*t85+2.1150894194591274d-1*t157*t54*t80 3565 8 *t82+7.931585322971725d-2*t159*t160*t80*t82+1.90358047751 3566 9 32145d-1*t100*t106*t80*t82+7.872580557945579d-2*t154*t186 3567 : *t54*t82-3.498376867038983d-1*t128*t151*t82-2.68793755660 3568 ; 81715d-1*t157*t54*t77*t79-1.007976583728064d-1*t159*t160* 3569 < t77*t79-2.419143800947354d-1*t100*t106*t77*t79-1.00047802 3570 = 96492877d-1*t154*t182*t54*t79+4.445872822950419d-1*t125*t 3571 > 151*t79+1.670598608157995d-2*t111*t31*t33*t52*t71*t73+2.5 3572 ? 058979122369923d-2*t135*t31*t33*t52*t73+2.784331013596658 3573 @ d-3*t161*t32*t52*t73-8.352993040789973d-3*t160*t32*t52*t7 3574 1 3+5.011795824473985d-2*t136*t31*t33*t52*t71-3.34119721631 3575 2 599d-2*t111*t27*t29*t52*t68*t70-5.011795824473985d-2*t131 3576 3 *t27*t29*t52*t70-5.568662027193316d-3*t161*t28*t52*t70+1. 3577 4 6705986081579946d-2*t160*t28*t52*t70-1.002359164894797d-1 3578 5 *t132*t27*t29*t52*t68+1.400557038530531d-3*t138*t140*t32* 3579 6 t54*t55-2.3268355398725185d-3*t137*t139*t28*t54*t55-2.521 3580 7 8302197571857d-1*t126*t154*t185*t54+1.97833457907796d-1*t 3581 8 154*t183*t184*t54+4.7062486515309376d-4*t123*t154*t181*t5 3582 9 4-5.421598446633554d-7*t154*t179*t180*t54+2.5058979122369 3583 : 923d-2*t196*t32*t52+1.670598608157995d-2*t111*t136*t32*t5 3584 ; 2-5.011795824473985d-2*t192*t28*t52-3.34119721631599d-2*t 3585 < 111*t132*t28*t52+4.802734052773798d-1*t126*t127*t151-8.96 3586 = 2879611183625d-4*t123*t124*t151)+1.9160425910065093d-4*t1 3587 > 21*t122*t19*t54*t55-4.1445148651319325d-1*t114*t154*t171* 3588 ? t54+1.0606128115063691d+1*t154*t169*t170*t54+2.7221488800 3589 @ 47894d-2*t177*t19*t52+1.8147659200319294d-2*t111*t120*t19 3590 1 *t52+7.89307801891314d-1*t114*t115*t151)-3.64903351791776 3591 2 74d-4*t119*t18*t20*t95*t96-1.9160425910065093d-4*t121*t18 3592 3 *t20*t54*t55*t89*t96+6.386808636688365d-5*t102*t121*t19*t 3593 4 54*t96-3.7727995569144196d-5*t100*t173*t19*t96+4.79010647 3594 5 7516273d-5*t106*t107*t121*t19*t96-7.298067035835535d-4*t1 3595 6 22*t18*t20*t89*t95-3.6490335179177674d-4*t178*t19*t95-1.0 3596 7 655830899009261d-2*t157*t54*t92*t94-3.995936587128472d-3* 3597 8 t159*t160*t92*t94-9.590247809108335d-3*t100*t106*t92*t94- 3598 9 3.9662099574848336d-3*t154*t172*t54*t94+1.762483986407818 3599 : 4d-2*t116*t151*t94-1.8147659200319294d-2*t111*t18*t20*t52 3600 ; *t89*t91-2.722148880047894d-2*t119*t18*t20*t52*t91-3.0246 3601 < 09866719882d-3*t161*t19*t52*t91+9.073829600159644d-3*t160 3602 = *t19*t52*t91-5.444297760095788d-2*t120*t18*t20*t52*t89-1. 3603 > 9160425910065093d-4*t121*t122*t19*t54*t55+4.1445148651319 3604 ? 325d-1*t114*t154*t171*t54-1.0606128115063691d+1*t154*t169 3605 @ *t170*t54-2.722148880047894d-2*t177*t19*t52-1.81476592003 3606 1 19294d-2*t111*t120*t19*t52-7.89307801891314d-1*t114*t115* 3607 2 t151)+9.690227711544375d-4*t108*t6*t63*t64*t8+5.088166200 3608 3 913744d-4*t112*t54*t55*t56*t6*t64*t8+1.938045542308875d-3 3609 4 *t113*t56*t6*t63*t8+3.34119721631599d-2*t111*t52*t56*t59* 3610 5 t6*t8+5.011795824473985d-2*t108*t52*t59*t6*t8+1.002359164 3611 6 894797d-1*t110*t52*t56*t6*t8-1.696055400304582d-4*t102*t1 3612 7 12*t54*t64*t7+1.0018895862972538d-4*t100*t158*t64*t7-1.27 3613 8 2041550228436d-4*t106*t107*t112*t64*t7+9.690227711544375d 3614 9 -4*t168*t63*t7+5.568662027193316d-3*t161*t52*t59*t7-1.670 3615 : 5986081579946d-2*t160*t52*t59*t7+5.088166200913744d-4*t11 3616 ; 2*t113*t54*t55*t7+5.011795824473985d-2*t167*t52*t7+3.3411 3617 < 9721631599d-2*t110*t111*t52*t7+6.96009523273821d-2*t157*t 3618 = 54*t60*t62+2.610035712276828d-2*t159*t160*t60*t62+6.26408 3619 > 570946439d-2*t100*t106*t60*t62+2.590619096601433d-2*t154* 3620 ? t156*t54*t62-1.1512059930225654d-1*t101*t151*t62+4.947718 3621 @ 859586276d+1*t152*t153*t154*t54)*wght+3.0d+0*t150*wght+Am 3622 1 at3(iq,D3_RA_RA_RA) 3623 elseif (rhoa.le.tol_rho.and.rhob.gt.tol_rho) then 3624 t1 = rhob**3.333333333333333d-1 3625 t2 = t1**5.0d-1 3626 t3 = 1/t2 3627 t4 = 1/t1 3628 t5 = 6.203504908994001d-1*t4 3629 t6 = t5+2.935818660072219d+0*t3+1.29352d+1 3630 t7 = abs(t6) 3631 t8 = 1/t7 3632 t9 = abs(t4) 3633 t10 = log(6.203504908994001d-1*t8*t9) 3634 t11 = 7.876233178997433d-1*t3 3635 t12 = t11+1.0498d-1 3636 t13 = t12**2 3637 t14 = log(1.0d+0*t13*t8) 3638 t15 = 1.5752466357994865d+0*t3 3639 t16 = t15+3.72744d+0 3640 t17 = atan(6.15199081975908d+0/t16) 3641 t18 = t5+8.414573716781907d-1*t3+1.14813d+1 3642 t19 = abs(t18) 3643 t20 = 1/t19 3644 t21 = log(6.203504908994001d-1*t20*t9) 3645 t22 = t11+2.28344d-1 3646 t23 = t22**2 3647 t24 = log(1.0d+0*t20*t23) 3648 t25 = t15+1.0683499999999999d+0 3649 t26 = atan(6.692072046645942d+0/t25) 3650 t27 = t5+1.0295812011585444d+1*t3+4.2719799999999997d+1 3651 t28 = abs(t27) 3652 t29 = 1/t28 3653 t30 = log(6.203504908994001d-1*t29*t9) 3654 t31 = t5+1.5849422788428325d+1*t3+1.01578d+2 3655 t32 = abs(t31) 3656 t33 = 1/t32 3657 t34 = log(6.203504908994001d-1*t33*t9) 3658 t35 = t11+4.09286d-1 3659 t36 = t35**2 3660 t37 = log(1.0d+0*t29*t36) 3661 t38 = t11+7.43294d-1 3662 t39 = t38**2 3663 t40 = log(1.0d+0*t33*t39) 3664 t41 = t15+1.3072d+1 3665 t42 = atan(4.4899888641576796d-2/t41) 3666 t43 = t15+2.0123100000000002d+1 3667 t44 = atan(1.171685277708971d+0/t43) 3668 t45 = t5+5.560951426165704d+0*t3+1.8057800000000002d+1 3669 t46 = abs(t45) 3670 t47 = 1/t46 3671 t48 = t11+3.25d-1 3672 t49 = t48**2 3673 t50 = t15+7.06042d+0 3674 t51 = 9.99999999999999d-1*(1.554535d-2*log(6.203504908994001 3675 1 d-1*t47*t9)+5.249139316978092d-2*atan(4.7309269095601136d 3676 2 +0/t50)+2.2478670955426108d-3*log(1.0d+0*t47*t49)-6.18818 3677 3 0297906176d-1*t44+2.052197293770518d+1*t42-2.667310007273 3678 4 315d-3*t40+4.431373767749538d-3*t37-1.554535d-2*t34+3.109 3679 5 07d-2*t30-3.8783294878113006d-2*t17-9.690227711544375d-4* 3680 6 t14-3.10907d-2*t10)+5.848223622634643d-1*(1.0d+0*(1.70992 3681 7 0934161365d+0*(6.188180297906176d-1*t44-2.052197293770518 3682 8 d+1*t42+2.667310007273315d-3*t40-4.431373767749538d-3*t37 3683 9 +1.554535d-2*t34-3.10907d-2*t30)+5.458482358638966d-3*t26 3684 : +3.6490335179177674d-4*t24+1.688686394038963d-2*t21)-5.45 3685 ; 8482358638966d-3*t26-3.6490335179177674d-4*t24-1.68868639 3686 < 4038963d-2*t21)+3.8783294878113006d-2*t17+9.6902277115443 3687 = 75d-4*t14+3.10907d-2*t10 3688 t52 = 1/t9 3689 t53 = -2.067834969664667d-1/rhob**1.3333333333333333d+0 3690 t54 = 1/t2**3 3691 t55 = 1/rhob**6.666666666666667d-1 3692 t56 = t53-4.8930311001203647d-1*t54*t55 3693 t57 = 1/t6 3694 t58 = 1/rhob**1.6666666666666666d+0 3695 t59 = -6.203504908994001d-1*t56*t57*t8*t9-2.067834969664667d 3696 1 -1*t52*t58*t8 3697 t60 = 1/t16**2 3698 t61 = 3.784699104639999d+1*t60+1 3699 t62 = 1/t61 3700 t63 = 1/t13 3701 t64 = -1.0d+0*t13*t56*t57*t8-2.625411059665811d-1*t12*t54*t5 3702 1 5*t8 3703 t65 = t53-9.26825237694284d-1*t54*t55 3704 t66 = 1/t45 3705 t67 = -6.203504908994001d-1*t47*t65*t66*t9-2.067834969664667 3706 1 d-1*t47*t52*t58 3707 t68 = t53-1.715968668597574d+0*t54*t55 3708 t69 = 1/t27 3709 t70 = -6.203504908994001d-1*t29*t68*t69*t9-2.067834969664667 3710 1 d-1*t29*t52*t58 3711 t71 = t53-2.641570464738054d+0*t54*t55 3712 t72 = 1/t31 3713 t73 = -6.203504908994001d-1*t33*t71*t72*t9-2.067834969664667 3714 1 d-1*t33*t52*t58 3715 t74 = 1/t50**2 3716 t75 = 2.238166942360001d+1*t74+1 3717 t76 = 1/t75 3718 t77 = 1/t41**2 3719 t78 = 2.016000000025997d-3*t77+1 3720 t79 = 1/t78 3721 t80 = 1/t43**2 3722 t81 = 1.3728463899999485d+0*t80+1 3723 t82 = 1/t81 3724 t83 = 1/t49 3725 t84 = -1.0d+0*t47*t49*t65*t66-2.625411059665811d-1*t47*t48*t 3726 1 54*t55 3727 t85 = 1/t36 3728 t86 = -1.0d+0*t29*t36*t68*t69-2.625411059665811d-1*t29*t35*t 3729 1 54*t55 3730 t87 = 1/t39 3731 t88 = -1.0d+0*t33*t39*t71*t72-2.625411059665811d-1*t33*t38*t 3732 1 54*t55 3733 t89 = t53-1.4024289527969844d-1*t54*t55 3734 t90 = 1/t18 3735 t91 = -6.203504908994001d-1*t20*t89*t9*t90-2.067834969664667 3736 1 d-1*t20*t52*t58 3737 t92 = 1/t25**2 3738 t93 = 4.4783828277500004d+1*t92+1 3739 t94 = 1/t93 3740 t95 = 1/t23 3741 t96 = -1.0d+0*t20*t23*t89*t90-2.625411059665811d-1*t20*t22*t 3742 1 54*t55 3743 t97 = 5.848223622634643d-1*(1.0d+0*(3.6490335179177674d-4*t1 3744 1 9*t95*t96+9.590247809108334d-3*t54*t55*t92*t94+2.72214888 3745 2 0047894d-2*t19*t52*t91+1.709920934161365d+0*(2.6673100072 3746 3 73315d-3*t32*t87*t88-4.431373767749538d-3*t28*t85*t86+1.9 3747 4 035804775132142d-1*t54*t55*t80*t82-2.4191438009473537d-1* 3748 5 t54*t55*t77*t79+2.5058979122369923d-2*t32*t52*t73-5.01179 3749 6 5824473985d-2*t28*t52*t70))-3.6490335179177674d-4*t19*t95 3750 7 *t96-9.590247809108334d-3*t54*t55*t92*t94-2.7221488800478 3751 8 94d-2*t19*t52*t91)+9.99999999999999d-1*(-2.66731000727331 3752 9 5d-3*t32*t87*t88+4.431373767749538d-3*t28*t85*t86+2.24786 3753 : 70955426108d-3*t46*t83*t84-1.9035804775132142d-1*t54*t55* 3754 ; t80*t82+2.4191438009473537d-1*t54*t55*t77*t79+6.519760588 3755 < 836059d-2*t54*t55*t74*t76-2.5058979122369923d-2*t32*t52*t 3756 = 73+5.011795824473985d-2*t28*t52*t70-9.690227711544375d-4* 3757 > t63*t64*t7-5.011795824473985d-2*t52*t59*t7+2.505897912236 3758 ? 9923d-2*t46*t52*t67-6.264085709464389d-2*t54*t55*t60*t62) 3759 @ +9.690227711544375d-4*t63*t64*t7+5.011795824473985d-2*t52 3760 1 *t59*t7+6.264085709464389d-2*t54*t55*t60*t62 3761 t98 = 1/t61**2 3762 t99 = 1/t16**5 3763 t100 = 1/rhob**2.3333333333333334d+0 3764 t101 = 1/t16**3 3765 t102 = 1/rhob**1.6666666666666669d+0 3766 t103 = t56**2 3767 t104 = 1/t6**2 3768 t105 = 2.7571132928862224d-1/rhob**2.333333333333333d+0 3769 t106 = 1/t2**5 3770 t107 = 1/rhob**1.3333333333333336d+0 3771 t108 = 3.262020733413577d-1*t102*t54+2.4465155500601823d-1*t 3772 1 106*t107+t105 3773 t109 = 1/rhob**2.6666666666666666d+0 3774 t110 = -6.203504908994001d-1*t108*t57*t8*t9+1.24070098179880 3775 1 02d+0*t103*t104*t8*t9+4.135669939329334d-1*t52*t56*t57*t5 3776 2 8*t8+2.7571132928862224d-1*t109*t52*t8 3777 t111 = 1/rhob**9.999999999999999d-1 3778 t112 = 1/t12**3 3779 t113 = 5.250822119331622d-1*t12*t54*t55*t56*t57*t8-1.0d+0*t1 3780 1 08*t13*t57*t8+1.7502740397772074d-1*t102*t12*t54*t8+2.0d+ 3781 2 0*t103*t104*t13*t8+1.3127055298329054d-1*t106*t107*t12*t8 3782 3 +3.446391616107778d-2*t100*t8 3783 t114 = 1/t93**2 3784 t115 = 1/t25**5 3785 t116 = 1/t25**3 3786 t117 = t89**2 3787 t118 = 1/t18**2 3788 t119 = 9.349526351979897d-2*t102*t54+7.012144763984922d-2*t1 3789 1 06*t107+t105 3790 t120 = -6.203504908994001d-1*t119*t20*t9*t90+4.1356699393293 3791 1 34d-1*t20*t52*t58*t89*t90+1.2407009817988002d+0*t117*t118 3792 2 *t20*t9+2.7571132928862224d-1*t109*t20*t52 3793 t121 = 1/t22**3 3794 t122 = 5.250822119331622d-1*t20*t22*t54*t55*t89*t90-1.0d+0*t 3795 1 119*t20*t23*t90+1.7502740397772074d-1*t102*t20*t22*t54+2. 3796 2 0d+0*t117*t118*t20*t23+1.3127055298329054d-1*t106*t107*t2 3797 3 0*t22+3.446391616107778d-2*t100*t20 3798 t123 = 1/t78**2 3799 t124 = 1/t41**5 3800 t125 = 1/t41**3 3801 t126 = 1/t81**2 3802 t127 = 1/t43**5 3803 t128 = 1/t43**3 3804 t129 = t68**2 3805 t130 = 1/t27**2 3806 t131 = 1.1439791123983827d+0*t102*t54+8.57984334298787d-1*t1 3807 1 06*t107+t105 3808 t132 = -6.203504908994001d-1*t131*t29*t69*t9+1.2407009817988 3809 1 002d+0*t129*t130*t29*t9+4.135669939329334d-1*t29*t52*t58* 3810 2 t68*t69+2.7571132928862224d-1*t109*t29*t52 3811 t133 = t71**2 3812 t134 = 1/t31**2 3813 t135 = 1.761046976492036d+0*t102*t54+1.320785232369027d+0*t1 3814 1 06*t107+t105 3815 t136 = -6.203504908994001d-1*t135*t33*t72*t9+1.2407009817988 3816 1 002d+0*t133*t134*t33*t9+4.135669939329334d-1*t33*t52*t58* 3817 2 t71*t72+2.7571132928862224d-1*t109*t33*t52 3818 t137 = 1/t35**3 3819 t138 = 1/t38**3 3820 t139 = 5.250822119331622d-1*t29*t35*t54*t55*t68*t69-1.0d+0*t 3821 1 131*t29*t36*t69+1.7502740397772074d-1*t102*t29*t35*t54+2. 3822 2 0d+0*t129*t130*t29*t36+1.3127055298329054d-1*t106*t107*t2 3823 3 9*t35+3.446391616107778d-2*t100*t29 3824 t140 = 5.250822119331622d-1*t33*t38*t54*t55*t71*t72-1.0d+0*t 3825 1 135*t33*t39*t72+1.7502740397772074d-1*t102*t33*t38*t54+2. 3826 2 0d+0*t133*t134*t33*t39+1.3127055298329054d-1*t106*t107*t3 3827 3 3*t38+3.446391616107778d-2*t100*t33 3828 t141 = 1/t75**2 3829 t142 = 1/t50**5 3830 t143 = 1/t50**3 3831 t144 = t65**2 3832 t145 = 1/t45**2 3833 t146 = 6.178834917961894d-1*t102*t54+4.63412618847142d-1*t10 3834 1 6*t107+t105 3835 t147 = -6.203504908994001d-1*t146*t47*t66*t9+1.2407009817988 3836 1 002d+0*t144*t145*t47*t9+4.135669939329334d-1*t47*t52*t58* 3837 2 t65*t66+2.7571132928862224d-1*t109*t47*t52 3838 t148 = 1/t48**3 3839 t149 = 5.250822119331622d-1*t47*t48*t54*t55*t65*t66-1.0d+0*t 3840 1 146*t47*t49*t66+1.7502740397772074d-1*t102*t47*t48*t54+2. 3841 2 0d+0*t144*t145*t47*t49+1.3127055298329054d-1*t106*t107*t4 3842 3 7*t48+3.446391616107778d-2*t100*t47 3843 t150 = 9.99999999999999d-1*(1.2448480831567728d+0*t100*t98*t 3844 1 99-2.667310007273315d-3*t31*t33*t71*t87*t88-7.00278519265 3845 2 2656d-4*t138*t32*t54*t55*t88-2.667310007273315d-3*t140*t3 3846 3 2*t87+4.431373767749538d-3*t27*t29*t68*t85*t86+1.16341776 3847 4 99362593d-3*t137*t28*t54*t55*t86+4.431373767749538d-3*t13 3848 5 9*t28*t85+2.2478670955426108d-3*t45*t47*t65*t83*t84+5.901 3849 6 575133296435d-4*t148*t46*t54*t55*t84+2.2478670955426108d- 3850 7 3*t149*t46*t83+1.2690536516754763d-1*t102*t54*t80*t82+9.5 3851 8 17902387566071d-2*t106*t107*t80*t82-9.995362477254237d-2* 3852 9 t100*t128*t82-9.690227711544375d-4*t56*t6*t63*t64*t8-5.01 3853 : 1795824473985d-2*t52*t56*t59*t6*t8-1.6127625339649027d-1* 3854 ; t102*t54*t77*t79-1.2095719004736769d-1*t106*t107*t77*t79+ 3855 < 1.270249377985834d-1*t100*t125*t79-4.3465070592240396d-2* 3856 = t102*t54*t74*t76-3.2598802944180294d-2*t106*t107*t74*t76+ 3857 > 3.4234103112606934d-2*t100*t143*t76-2.5058979122369923d-2 3858 ? *t31*t33*t52*t71*t73-8.352993040789976d-3*t111*t32*t52*t7 3859 @ 3+5.011795824473985d-2*t27*t29*t52*t68*t70+1.670598608157 3860 1 995d-2*t111*t28*t52*t70-2.544083100456872d-4*t112*t54*t55 3861 2 *t64*t7-9.690227711544375d-4*t113*t63*t7-1.67059860815799 3862 3 5d-2*t111*t52*t59*t7-5.011795824473985d-2*t110*t52*t7+2.5 3863 4 058979122369923d-2*t45*t47*t52*t65*t67+8.352993040789976d 3864 5 -3*t111*t46*t52*t67+4.176057139642926d-2*t102*t54*t60*t62 3865 6 +3.1320428547321943d-2*t106*t107*t60*t62-3.28915998006447 3866 7 2d-2*t100*t101*t62+2.5058979122369923d-2*t147*t46*t52-2.5 3867 8 058979122369923d-2*t136*t32*t52+5.011795824473985d-2*t132 3868 9 *t28*t52-7.662163788798045d-1*t100*t141*t142+1.3722097293 3869 : 63942d-1*t100*t126*t127-2.560822746052464d-4*t100*t123*t1 3870 ; 24)-1.2448480831567728d+0*t100*t98*t99+5.848223622634643d 3871 < -1*(1.0d+0*(3.6490335179177674d-4*t18*t20*t89*t95*t96+9.5 3872 = 80212955032547d-5*t121*t19*t54*t55*t96+3.6490335179177674 3873 > d-4*t122*t19*t95-6.393498539405557d-3*t102*t54*t92*t94-4. 3874 ? 795123904554167d-3*t106*t107*t92*t94+5.035668532593766d-3 3875 @ *t100*t116*t94+2.722148880047894d-2*t18*t20*t52*t89*t91+9 3876 1 .073829600159646d-3*t111*t19*t52*t91+1.709920934161365d+0 3877 2 *(2.667310007273315d-3*t31*t33*t71*t87*t88+7.002785192652 3878 3 656d-4*t138*t32*t54*t55*t88+2.667310007273315d-3*t140*t32 3879 4 *t87-4.431373767749538d-3*t27*t29*t68*t85*t86-1.163417769 3880 5 9362593d-3*t137*t28*t54*t55*t86-4.431373767749538d-3*t139 3881 6 *t28*t85-1.2690536516754763d-1*t102*t54*t80*t82-9.5179023 3882 7 87566071d-2*t106*t107*t80*t82+9.995362477254237d-2*t100*t 3883 8 128*t82+1.6127625339649027d-1*t102*t54*t77*t79+1.20957190 3884 9 04736769d-1*t106*t107*t77*t79-1.270249377985834d-1*t100*t 3885 : 125*t79+2.5058979122369923d-2*t31*t33*t52*t71*t73+8.35299 3886 ; 3040789976d-3*t111*t32*t52*t73-5.011795824473985d-2*t27*t 3887 < 29*t52*t68*t70-1.670598608157995d-2*t111*t28*t52*t70+2.50 3888 = 58979122369923d-2*t136*t32*t52-5.011795824473985d-2*t132* 3889 > t28*t52-1.372209729363942d-1*t100*t126*t127+2.56082274605 3890 ? 2464d-4*t100*t123*t124)+2.722148880047894d-2*t120*t19*t52 3891 @ -2.255165148260897d-1*t100*t114*t115)-3.6490335179177674d 3892 1 -4*t18*t20*t89*t95*t96-9.580212955032547d-5*t121*t19*t54* 3893 2 t55*t96-3.6490335179177674d-4*t122*t19*t95+6.393498539405 3894 3 557d-3*t102*t54*t92*t94+4.795123904554167d-3*t106*t107*t9 3895 4 2*t94-5.035668532593766d-3*t100*t116*t94-2.72214888004789 3896 5 4d-2*t18*t20*t52*t89*t91-9.073829600159646d-3*t111*t19*t5 3897 6 2*t91-2.722148880047894d-2*t120*t19*t52+2.255165148260897 3898 7 d-1*t100*t114*t115)+9.690227711544375d-4*t56*t6*t63*t64*t 3899 8 8+5.011795824473985d-2*t52*t56*t59*t6*t8+2.54408310045687 3900 9 2d-4*t112*t54*t55*t64*t7+9.690227711544375d-4*t113*t63*t7 3901 : +1.670598608157995d-2*t111*t52*t59*t7+5.011795824473985d- 3902 ; 2*t110*t52*t7-4.176057139642926d-2*t102*t54*t60*t62-3.132 3903 < 0428547321943d-2*t106*t107*t60*t62+3.289159980064472d-2*t 3904 = 100*t101*t62 3905 t151 = 1/rhob**3.3333333333333337d+0 3906 t152 = 1/t61**3 3907 t153 = 1/t16**8 3908 t154 = 1/rhob**3.0d+0 3909 t155 = 1/t16**6 3910 t156 = 1/t16**4 3911 t157 = 1/rhob**2.666666666666667d+0 3912 t158 = 1/t12**4 3913 t159 = 1/t2**7 3914 t160 = 1/rhob**2.0d+0 3915 t161 = 1/rhob**1.9999999999999998d+0 3916 t162 = t56**3 3917 t163 = 1/t6**3 3918 t164 = -6.433264350067851d-1/rhob**3.333333333333333d+0 3919 t165 = -5.436701222355962d-1*t157*t54+t164-2.038762958383485 3920 1 1d-1*t159*t160-4.893031100120365d-1*t100*t106 3921 t166 = 1/rhob**3.6666666666666664d+0 3922 t167 = -6.203504908994001d-1*t165*t57*t8*t9+3.72210294539640 3923 1 05d+0*t104*t108*t56*t8*t9-3.7221029453964005d+0*t162*t163 3924 2 *t8*t9+6.203504908994001d-1*t108*t52*t57*t58*t8-1.2407009 3925 3 817988002d+0*t103*t104*t52*t58*t8-8.271339878658668d-1*t1 3926 4 09*t52*t56*t57*t8-6.433264350067852d-1*t166*t52*t8 3927 t168 = -5.250822119331622d-1*t102*t12*t54*t56*t57*t8-3.93811 3928 1 65894987163d-1*t106*t107*t12*t56*t57*t8-1.033917484832333 3929 2 5d-1*t100*t56*t57*t8+7.876233178997433d-1*t108*t12*t54*t5 3930 3 5*t57*t8-1.0d+0*t13*t165*t57*t8+6.0d+0*t104*t108*t13*t56* 3931 4 t8-1.5752466357994865d+0*t103*t104*t12*t54*t55*t8-2.91712 3932 5 3399628679d-1*t12*t157*t54*t8-6.0d+0*t13*t162*t163*t8-1.0 3933 6 939212748607545d-1*t12*t159*t160*t8-1.2062370656377223d-1 3934 7 *t151*t8-2.625411059665811d-1*t100*t106*t12*t8 3935 t169 = 1/t93**3 3936 t170 = 1/t25**8 3937 t171 = 1/t25**6 3938 t172 = 1/t25**4 3939 t173 = 1/t22**4 3940 t174 = t89**3 3941 t175 = 1/t18**3 3942 t176 = -1.5582543919966493d-1*t157*t54+t164-5.84345396998743 3943 1 4d-2*t159*t160-1.4024289527969844d-1*t100*t106 3944 t177 = -6.203504908994001d-1*t176*t20*t9*t90-8.2713398786586 3945 1 68d-1*t109*t20*t52*t89*t90+6.203504908994001d-1*t119*t20* 3946 2 t52*t58*t90+3.7221029453964005d+0*t118*t119*t20*t89*t9-3. 3947 3 7221029453964005d+0*t174*t175*t20*t9-1.2407009817988002d+ 3948 4 0*t117*t118*t20*t52*t58-6.433264350067852d-1*t166*t20*t52 3949 t178 = -5.250822119331622d-1*t102*t20*t22*t54*t89*t90-3.9381 3950 1 165894987163d-1*t106*t107*t20*t22*t89*t90-1.0339174848323 3951 2 335d-1*t100*t20*t89*t90+7.876233178997433d-1*t119*t20*t22 3952 3 *t54*t55*t90-1.0d+0*t176*t20*t23*t90+6.0d+0*t118*t119*t20 3953 4 *t23*t89-1.5752466357994865d+0*t117*t118*t20*t22*t54*t55- 3954 5 2.917123399628679d-1*t157*t20*t22*t54-6.0d+0*t174*t175*t2 3955 6 0*t23-1.0939212748607545d-1*t159*t160*t20*t22-2.625411059 3956 7 665811d-1*t100*t106*t20*t22-1.2062370656377223d-1*t151*t2 3957 8 0 3958 t179 = 1/t78**3 3959 t180 = 1/t41**8 3960 t181 = 1/t41**6 3961 t182 = 1/t41**4 3962 t183 = 1/t81**3 3963 t184 = 1/t43**8 3964 t185 = 1/t43**6 3965 t186 = 1/t43**4 3966 t187 = 1/t35**4 3967 t188 = 1/t38**4 3968 t189 = t68**3 3969 t190 = 1/t27**3 3970 t191 = -1.9066318539973046d+0*t157*t54+t164-7.14986945248989 3971 1 1d-1*t159*t160-1.715968668597574d+0*t100*t106 3972 t192 = -6.203504908994001d-1*t191*t29*t69*t9+3.7221029453964 3973 1 005d+0*t130*t131*t29*t68*t9-3.7221029453964005d+0*t189*t1 3974 2 90*t29*t9-8.271339878658668d-1*t109*t29*t52*t68*t69+6.203 3975 3 504908994001d-1*t131*t29*t52*t58*t69-1.2407009817988002d+ 3976 4 0*t129*t130*t29*t52*t58-6.433264350067852d-1*t166*t29*t52 3977 t193 = t71**3 3978 t194 = 1/t31**3 3979 t195 = -2.9350782941533937d+0*t157*t54+t164-1.10065436030752 3980 1 25d+0*t159*t160-2.6415704647380545d+0*t100*t106 3981 t196 = -6.203504908994001d-1*t195*t33*t72*t9+3.7221029453964 3982 1 005d+0*t134*t135*t33*t71*t9-3.7221029453964005d+0*t193*t1 3983 2 94*t33*t9-8.271339878658668d-1*t109*t33*t52*t71*t72+6.203 3984 3 504908994001d-1*t135*t33*t52*t58*t72-1.2407009817988002d+ 3985 4 0*t133*t134*t33*t52*t58-6.433264350067852d-1*t166*t33*t52 3986 t197 = -5.250822119331622d-1*t102*t29*t35*t54*t68*t69-3.9381 3987 1 165894987163d-1*t106*t107*t29*t35*t68*t69-1.0339174848323 3988 2 335d-1*t100*t29*t68*t69+7.876233178997433d-1*t131*t29*t35 3989 3 *t54*t55*t69-1.0d+0*t191*t29*t36*t69+6.0d+0*t130*t131*t29 3990 4 *t36*t68-1.5752466357994865d+0*t129*t130*t29*t35*t54*t55- 3991 5 2.917123399628679d-1*t157*t29*t35*t54-6.0d+0*t189*t190*t2 3992 6 9*t36-1.0939212748607545d-1*t159*t160*t29*t35-2.625411059 3993 7 665811d-1*t100*t106*t29*t35-1.2062370656377223d-1*t151*t2 3994 8 9 3995 t198 = -5.250822119331622d-1*t102*t33*t38*t54*t71*t72-3.9381 3996 1 165894987163d-1*t106*t107*t33*t38*t71*t72-1.0339174848323 3997 2 335d-1*t100*t33*t71*t72+7.876233178997433d-1*t135*t33*t38 3998 3 *t54*t55*t72-1.0d+0*t195*t33*t39*t72+6.0d+0*t134*t135*t33 3999 4 *t39*t71-1.5752466357994865d+0*t133*t134*t33*t38*t54*t55- 4000 5 2.917123399628679d-1*t157*t33*t38*t54-6.0d+0*t193*t194*t3 4001 6 3*t39-1.0939212748607545d-1*t159*t160*t33*t38-2.625411059 4002 7 665811d-1*t100*t106*t33*t38-1.2062370656377223d-1*t151*t3 4003 8 3 4004 t199 = t65**3 4005 t200 = 1/t45**3 4006 t201 = -1.0298058196603158d+0*t157*t54+t164-3.86177182372618 4007 1 33d-1*t159*t160-9.26825237694284d-1*t100*t106 4008 fnc(iq) = 1.0d+0*rhob*t51*wght+fnc(iq) 4009 Amat(iq,D1_RB) = 1.0d+0*rhob*t97*wght+1.0d+0*t51*wght+Amat(i 4010 1 q,D1_RB) 4011 Amat2(iq,D2_RB_RB) = 2.0d+0*t97*wght+1.0d+0*rhob*t150*wght+A 4012 1 mat2(iq,D2_RB_RB) 4013 Amat3(iq,D3_RB_RB_RB) = 1.0d+0*rhob*(9.99999999999999d-1*(-4 4014 1 .356968291048705d+0*t151*t98*t99+2.2877665475865033d+0*t1 4015 2 54*t155*t54*t98+2.5058979122369923d-2*t46*t52*(-6.2035049 4016 3 08994001d-1*t201*t47*t66*t9+3.7221029453964005d+0*t145*t1 4017 4 46*t47*t65*t9-3.7221029453964005d+0*t199*t200*t47*t9-8.27 4018 5 1339878658668d-1*t109*t47*t52*t65*t66+6.203504908994001d- 4019 6 1*t146*t47*t52*t58*t66-1.2407009817988002d+0*t144*t145*t4 4020 7 7*t52*t58-6.433264350067852d-1*t166*t47*t52)-2.6673100072 4021 8 73315d-3*t135*t31*t33*t87*t88-1.400557038530531d-3*t138*t 4022 9 31*t33*t54*t55*t71*t88+4.668523461768438d-4*t102*t138*t32 4023 : *t54*t88-2.757778453988139d-4*t100*t188*t32*t88+3.5013925 4024 ; 96326328d-4*t106*t107*t138*t32*t88-5.33462001454663d-3*t1 4025 < 40*t31*t33*t71*t87-2.667310007273315d-3*t198*t32*t87+4.43 4026 = 1373767749538d-3*t131*t27*t29*t85*t86+2.3268355398725185d 4027 > -3*t137*t27*t29*t54*t55*t68*t86-7.756118466241728d-4*t102 4028 ? *t137*t28*t54*t86+4.5816748203035834d-4*t100*t187*t28*t86 4029 @ -5.817088849681296d-4*t106*t107*t137*t28*t86+8.8627475354 4030 1 99076d-3*t139*t27*t29*t68*t85+4.431373767749538d-3*t197*t 4031 2 28*t85+2.2478670955426108d-3*t146*t45*t47*t83*t84+1.18031 4032 3 50266592868d-3*t148*t45*t47*t54*t55*t65*t84-3.93438342219 4033 4 7623d-4*t102*t148*t46*t54*t84+2.3241090936607786d-4*t100* 4034 5 t46*t84/t48**4-2.9507875666482175d-4*t106*t107*t148*t46*t 4035 6 84+2.2478670955426108d-3*t46*(-5.250822119331622d-1*t102* 4036 7 t47*t48*t54*t65*t66-3.9381165894987163d-1*t106*t107*t47*t 4037 8 48*t65*t66-1.0339174848323335d-1*t100*t47*t65*t66+7.87623 4038 9 3178997433d-1*t146*t47*t48*t54*t55*t66-1.0d+0*t201*t47*t4 4039 : 9*t66+6.0d+0*t145*t146*t47*t49*t65-1.5752466357994865d+0* 4040 ; t144*t145*t47*t48*t54*t55-2.917123399628679d-1*t157*t47*t 4041 < 48*t54-6.0d+0*t199*t200*t47*t49-1.0939212748607545d-1*t15 4042 = 9*t160*t47*t48-2.625411059665811d-1*t100*t106*t47*t48-1.2 4043 > 062370656377223d-1*t151*t47)*t83+4.4957341910852217d-3*t1 4044 ? 49*t45*t47*t65*t83-2.1150894194591274d-1*t157*t54*t80*t82 4045 @ -7.931585322971725d-2*t159*t160*t80*t82-1.903580477513214 4046 1 5d-1*t100*t106*t80*t82-7.872580557945579d-2*t154*t186*t54 4047 2 *t82+3.498376867038983d-1*t128*t151*t82-9.690227711544375 4048 3 d-4*t108*t6*t63*t64*t8-5.088166200913744d-4*t112*t54*t55* 4049 4 t56*t6*t64*t8-1.938045542308875d-3*t113*t56*t6*t63*t8-3.3 4050 5 4119721631599d-2*t111*t52*t56*t59*t6*t8-5.011795824473985 4051 6 d-2*t108*t52*t59*t6*t8-1.002359164894797d-1*t110*t52*t56* 4052 7 t6*t8+2.6879375566081715d-1*t157*t54*t77*t79+1.0079765837 4053 8 28064d-1*t159*t160*t77*t79+2.419143800947354d-1*t100*t106 4054 9 *t77*t79+1.0004780296492877d-1*t154*t182*t54*t79-4.445872 4055 : 822950419d-1*t125*t151*t79+7.244178432040066d-2*t157*t54* 4056 ; t74*t76+2.716566912015024d-2*t159*t160*t74*t76+6.51976058 4057 < 883606d-2*t100*t106*t74*t76+2.69635778788734d-2*t154*t54* 4058 = t76/t50**4-1.1981936089412427d-1*t143*t151*t76+1.80094815 4059 > 22035156d+1*t154*t54/(t50**8*t75**3)-1.670598608157995d-2 4060 ? *t111*t31*t33*t52*t71*t73-2.5058979122369923d-2*t135*t31* 4061 @ t33*t52*t73-2.784331013596658d-3*t161*t32*t52*t73+8.35299 4062 1 3040789973d-3*t160*t32*t52*t73-5.011795824473985d-2*t136* 4063 2 t31*t33*t52*t71+3.34119721631599d-2*t111*t27*t29*t52*t68* 4064 3 t70+5.011795824473985d-2*t131*t27*t29*t52*t70+5.568662027 4065 4 193316d-3*t161*t28*t52*t70-1.6705986081579946d-2*t160*t28 4066 5 *t52*t70+1.696055400304582d-4*t102*t112*t54*t64*t7-1.0018 4067 6 895862972538d-4*t100*t158*t64*t7+1.272041550228436d-4*t10 4068 7 6*t107*t112*t64*t7-9.690227711544375d-4*t168*t63*t7-5.568 4069 8 662027193316d-3*t161*t52*t59*t7+1.6705986081579946d-2*t16 4070 9 0*t52*t59*t7-5.088166200913744d-4*t112*t113*t54*t55*t7-5. 4071 : 011795824473985d-2*t167*t52*t7-3.34119721631599d-2*t110*t 4072 ; 111*t52*t7+1.002359164894797d-1*t132*t27*t29*t52*t68+1.67 4073 < 0598608157995d-2*t111*t45*t47*t52*t65*t67+2.5058979122369 4074 = 923d-2*t146*t45*t47*t52*t67+2.784331013596658d-3*t161*t46 4075 > *t52*t67-8.352993040789973d-3*t160*t46*t52*t67+5.01179582 4076 ? 4473985d-2*t147*t45*t47*t52*t65-6.96009523273821d-2*t157* 4077 @ t54*t60*t62-2.610035712276828d-2*t159*t160*t60*t62-6.2640 4078 1 8570946439d-2*t100*t106*t60*t62-2.590619096601433d-2*t154 4079 2 *t156*t54*t62+1.1512059930225654d-1*t101*t151*t62+1.18031 4080 3 50266592868d-3*t148*t149*t46*t54*t55-1.400557038530531d-3 4081 4 *t138*t140*t32*t54*t55+2.3268355398725185d-3*t137*t139*t2 4082 5 8*t54*t55-1.4081430686456894d+0*t141*t154*t54/t50**6+2.52 4083 6 18302197571857d-1*t126*t154*t185*t54-1.97833457907796d-1* 4084 7 t154*t183*t184*t54-4.7062486515309376d-4*t123*t154*t181*t 4085 8 54+5.421598446633554d-7*t154*t179*t180*t54-4.947718859586 4086 9 276d+1*t152*t153*t154*t54+1.670598608157995d-2*t111*t147* 4087 : t46*t52-2.5058979122369923d-2*t196*t32*t52-1.670598608157 4088 ; 995d-2*t111*t136*t32*t52+5.011795824473985d-2*t192*t28*t5 4089 < 2+3.34119721631599d-2*t111*t132*t28*t52+2.681757326079316 4090 = d+0*t141*t142*t151-4.802734052773798d-1*t126*t127*t151+8. 4091 > 962879611183625d-4*t123*t124*t151)+4.356968291048705d+0*t 4092 ? 151*t98*t99-2.2877665475865033d+0*t154*t155*t54*t98+5.848 4093 @ 223622634643d-1*(1.0d+0*(3.6490335179177674d-4*t119*t18*t 4094 1 20*t95*t96+1.9160425910065093d-4*t121*t18*t20*t54*t55*t89 4095 2 *t96-6.386808636688365d-5*t102*t121*t19*t54*t96+3.7727995 4096 3 569144196d-5*t100*t173*t19*t96-4.790106477516273d-5*t106* 4097 4 t107*t121*t19*t96+7.298067035835535d-4*t122*t18*t20*t89*t 4098 5 95+3.6490335179177674d-4*t178*t19*t95+1.0655830899009261d 4099 6 -2*t157*t54*t92*t94+3.995936587128472d-3*t159*t160*t92*t9 4100 7 4+9.590247809108335d-3*t100*t106*t92*t94+3.96620995748483 4101 8 36d-3*t154*t172*t54*t94-1.7624839864078184d-2*t116*t151*t 4102 9 94+1.8147659200319294d-2*t111*t18*t20*t52*t89*t91+2.72214 4103 : 8880047894d-2*t119*t18*t20*t52*t91+3.024609866719882d-3*t 4104 ; 161*t19*t52*t91-9.073829600159644d-3*t160*t19*t52*t91+5.4 4105 < 44297760095788d-2*t120*t18*t20*t52*t89+1.709920934161365d 4106 = +0*(2.667310007273315d-3*t135*t31*t33*t87*t88+1.400557038 4107 > 530531d-3*t138*t31*t33*t54*t55*t71*t88-4.668523461768438d 4108 ? -4*t102*t138*t32*t54*t88+2.757778453988139d-4*t100*t188*t 4109 @ 32*t88-3.501392596326328d-4*t106*t107*t138*t32*t88+5.3346 4110 1 2001454663d-3*t140*t31*t33*t71*t87+2.667310007273315d-3*t 4111 2 198*t32*t87-4.431373767749538d-3*t131*t27*t29*t85*t86-2.3 4112 3 268355398725185d-3*t137*t27*t29*t54*t55*t68*t86+7.7561184 4113 4 66241728d-4*t102*t137*t28*t54*t86-4.5816748203035834d-4*t 4114 5 100*t187*t28*t86+5.817088849681296d-4*t106*t107*t137*t28* 4115 6 t86-8.862747535499076d-3*t139*t27*t29*t68*t85-4.431373767 4116 7 749538d-3*t197*t28*t85+2.1150894194591274d-1*t157*t54*t80 4117 8 *t82+7.931585322971725d-2*t159*t160*t80*t82+1.90358047751 4118 9 32145d-1*t100*t106*t80*t82+7.872580557945579d-2*t154*t186 4119 : *t54*t82-3.498376867038983d-1*t128*t151*t82-2.68793755660 4120 ; 81715d-1*t157*t54*t77*t79-1.007976583728064d-1*t159*t160* 4121 < t77*t79-2.419143800947354d-1*t100*t106*t77*t79-1.00047802 4122 = 96492877d-1*t154*t182*t54*t79+4.445872822950419d-1*t125*t 4123 > 151*t79+1.670598608157995d-2*t111*t31*t33*t52*t71*t73+2.5 4124 ? 058979122369923d-2*t135*t31*t33*t52*t73+2.784331013596658 4125 @ d-3*t161*t32*t52*t73-8.352993040789973d-3*t160*t32*t52*t7 4126 1 3+5.011795824473985d-2*t136*t31*t33*t52*t71-3.34119721631 4127 2 599d-2*t111*t27*t29*t52*t68*t70-5.011795824473985d-2*t131 4128 3 *t27*t29*t52*t70-5.568662027193316d-3*t161*t28*t52*t70+1. 4129 4 6705986081579946d-2*t160*t28*t52*t70-1.002359164894797d-1 4130 5 *t132*t27*t29*t52*t68+1.400557038530531d-3*t138*t140*t32* 4131 6 t54*t55-2.3268355398725185d-3*t137*t139*t28*t54*t55-2.521 4132 7 8302197571857d-1*t126*t154*t185*t54+1.97833457907796d-1*t 4133 8 154*t183*t184*t54+4.7062486515309376d-4*t123*t154*t181*t5 4134 9 4-5.421598446633554d-7*t154*t179*t180*t54+2.5058979122369 4135 : 923d-2*t196*t32*t52+1.670598608157995d-2*t111*t136*t32*t5 4136 ; 2-5.011795824473985d-2*t192*t28*t52-3.34119721631599d-2*t 4137 < 111*t132*t28*t52+4.802734052773798d-1*t126*t127*t151-8.96 4138 = 2879611183625d-4*t123*t124*t151)+1.9160425910065093d-4*t1 4139 > 21*t122*t19*t54*t55-4.1445148651319325d-1*t114*t154*t171* 4140 ? t54+1.0606128115063691d+1*t154*t169*t170*t54+2.7221488800 4141 @ 47894d-2*t177*t19*t52+1.8147659200319294d-2*t111*t120*t19 4142 1 *t52+7.89307801891314d-1*t114*t115*t151)-3.64903351791776 4143 2 74d-4*t119*t18*t20*t95*t96-1.9160425910065093d-4*t121*t18 4144 3 *t20*t54*t55*t89*t96+6.386808636688365d-5*t102*t121*t19*t 4145 4 54*t96-3.7727995569144196d-5*t100*t173*t19*t96+4.79010647 4146 5 7516273d-5*t106*t107*t121*t19*t96-7.298067035835535d-4*t1 4147 6 22*t18*t20*t89*t95-3.6490335179177674d-4*t178*t19*t95-1.0 4148 7 655830899009261d-2*t157*t54*t92*t94-3.995936587128472d-3* 4149 8 t159*t160*t92*t94-9.590247809108335d-3*t100*t106*t92*t94- 4150 9 3.9662099574848336d-3*t154*t172*t54*t94+1.762483986407818 4151 : 4d-2*t116*t151*t94-1.8147659200319294d-2*t111*t18*t20*t52 4152 ; *t89*t91-2.722148880047894d-2*t119*t18*t20*t52*t91-3.0246 4153 < 09866719882d-3*t161*t19*t52*t91+9.073829600159644d-3*t160 4154 = *t19*t52*t91-5.444297760095788d-2*t120*t18*t20*t52*t89-1. 4155 > 9160425910065093d-4*t121*t122*t19*t54*t55+4.1445148651319 4156 ? 325d-1*t114*t154*t171*t54-1.0606128115063691d+1*t154*t169 4157 @ *t170*t54-2.722148880047894d-2*t177*t19*t52-1.81476592003 4158 1 19294d-2*t111*t120*t19*t52-7.89307801891314d-1*t114*t115* 4159 2 t151)+9.690227711544375d-4*t108*t6*t63*t64*t8+5.088166200 4160 3 913744d-4*t112*t54*t55*t56*t6*t64*t8+1.938045542308875d-3 4161 4 *t113*t56*t6*t63*t8+3.34119721631599d-2*t111*t52*t56*t59* 4162 5 t6*t8+5.011795824473985d-2*t108*t52*t59*t6*t8+1.002359164 4163 6 894797d-1*t110*t52*t56*t6*t8-1.696055400304582d-4*t102*t1 4164 7 12*t54*t64*t7+1.0018895862972538d-4*t100*t158*t64*t7-1.27 4165 8 2041550228436d-4*t106*t107*t112*t64*t7+9.690227711544375d 4166 9 -4*t168*t63*t7+5.568662027193316d-3*t161*t52*t59*t7-1.670 4167 : 5986081579946d-2*t160*t52*t59*t7+5.088166200913744d-4*t11 4168 ; 2*t113*t54*t55*t7+5.011795824473985d-2*t167*t52*t7+3.3411 4169 < 9721631599d-2*t110*t111*t52*t7+6.96009523273821d-2*t157*t 4170 = 54*t60*t62+2.610035712276828d-2*t159*t160*t60*t62+6.26408 4171 > 570946439d-2*t100*t106*t60*t62+2.590619096601433d-2*t154* 4172 ? t156*t54*t62-1.1512059930225654d-1*t101*t151*t62+4.947718 4173 @ 859586276d+1*t152*t153*t154*t54)*wght+3.0d+0*t150*wght+Am 4174 1 at3(iq,D3_RB_RB_RB) 4175 endif ! rhoa.gt.tol_rho.and.rhob.gt.tol_rho 4176 endif ! ipol.eq.1 4177 enddo ! iq 4178 end 4179C> @} 4180