1C> \ingroup nwxc 2C> @{ 3C> 4C> \file nwxcm_c_pkzb99.F 5C> The nwxcm_c_pkzb99 functional 6C> 7C> @} 8C> 9C> \ingroup nwxc_priv 10C> @{ 11C> 12C> \brief Evaluate the nwxcm_c_pkzb99 functional [1] 13C> 14C> \f{eqnarray*}{ 15C> {\it t_1} &=& \rho_\beta+\rho_\alpha\\\\ 16C> {\it t_2} &=& {\it param}\left(1\right)\\\\ 17C> {\it t_3} &=& {{1}\over{\rho_\alpha}}\\\\ 18C> {\it t_4} &=& {{1}\over{{\it t_1}}}\\\\ 19C> {\it t_5} &=& {{1}\over{\rho_\beta}}\\\\ 20C> f &=& 1.0\,{\it t_1}\,\left({\it nwxc\_c\_mpbe}\left({\it t_2} 21C> , \rho_\alpha , \rho_\beta , \sigma_{\alpha\alpha} , 22C> \sigma_{\alpha\beta} , \sigma_{\beta\beta}\right)\, 23C> \left({{0.53\,\left(0.125\,{\it t_5}\,\sigma_{\beta\beta} 24C> +0.125\,{\it t_3}\,\sigma_{\alpha\alpha}\right)^2}\over{ 25C> \left(\tau_\beta+\tau_\alpha\right)^2}}+1.0\right) 26C> -{{0.02390625\,{\it nwxc\_c\_mpbe}\left({\it t_2} , 0.0 27C> , \rho_\beta , 0.0 , 0.0 , \sigma_{\beta\beta}\right)\,{ 28C> \it t_5}\,{\it t_4}\,\sigma_{\beta\beta}^2}\over{\tau_\beta^2}} 29C> -{{0.02390625\,{\it nwxc\_c\_mpbe}\left({\it t_2} 30C> , \rho_\alpha , 0.0 , \sigma_{\alpha\alpha} , 0.0 , 0.0\right) 31C> \,{\it t_3}\,{\it t_4}\,\sigma_{\alpha\alpha}^2} 32C> \over{\tau_\alpha^2}}\right)\\\\ 33C> g &=& 0\\\\ 34C> G &=& 0.0\\\\ 35C> \f} 36C> 37C> Code generated with Maxima 5.34.0 [2,3] 38C> driven by autoxc-Ds [4,5,6]. 39C> 40C> ### References ### 41C> 42C> [1] JP Perdew, S Kurth, A Zupan, P Blaha, Phys.Rev.Lett. 82 43C> , 2544 (1999) , DOI: 44C> <a href="https://doi.org/10.1103/PhysRevLett.82.2544 "> 45C> 10.1103/PhysRevLett.82.2544 </a> 46C> 47C> [2] Maxima, a computer algebra system, 48C> <a href="http://maxima.sourceforge.net/"> 49C> http://maxima.sourceforge.net/</a> 50C> 51C> [3] CLISP 2.49 (2010-07-07) 52C> 53C> [4] autoxc-Ds, revision 27701 2015-10-10 54C> 55C> [5] rewrap.py revision 27697 2015-10-10 56C> 57C> [6] call_subroutine.py revision 27339 2015-08-13 58C> 59 subroutine nwxcm_c_pkzb99(param,tol_rho,ipol,nq,wght, rho, 60 + rgamma,tau,fnc,Amat,Cmat,Mmat) 61c $Id: $ 62#ifdef NWXC_QUAD_PREC 63 implicit real(kind=selected_real_kind(30))(a-h,o-z),integer(i-n) 64 integer, parameter :: rk=selected_real_kind(30) 65#else 66 implicit real(kind=selected_real_kind(15))(a-h,o-z),integer(i-n) 67 integer, parameter :: rk=selected_real_kind(15) 68#endif 69#include "nwxc_param.fh" 70 double precision sr(NCOL_RHO) 71 double precision sg(NCOL_GAMMA) 72 double precision st(NCOL_TAU) 73 double precision s1f 74 double precision s1a(NCOL_AMAT) 75 double precision s1c(NCOL_CMAT) 76 double precision s1m(NCOL_MMAT) 77 double precision s2f 78 double precision s2a(NCOL_AMAT) 79 double precision s2c(NCOL_CMAT) 80 double precision s2m(NCOL_MMAT) 81 double precision s3f 82 double precision s3a(NCOL_AMAT) 83 double precision s3c(NCOL_CMAT) 84 double precision s3m(NCOL_MMAT) 85 double precision param(*) !< [Input] Parameters of functional 86 double precision tol_rho !< [Input] The lower limit on the 87 !< density 88 integer ipol !< [Input] The number of spin 89 !< channels 90 integer nq !< [Input] The number of points 91 double precision wght !< [Input] The weight of the 92 !< functional 93 double precision rho(nq,NCOL_RHO) !< [Input] The density 94 double precision rgamma(nq,NCOL_GAMMA) !< [Input] The norm of the 95 !< density gradients 96 double precision tau(nq,NCOL_TAU) !< [Input] The kinetic 97 !< energy density 98 double precision fnc(nq) !< [Output] The value of the 99 !< functional 100c 101c Sampling Matrices for the XC Kernel 102c 103 double precision Amat(nq,NCOL_AMAT) !< [Output] The derivative 104 !< wrt rho 105 double precision Cmat(nq,NCOL_CMAT) !< [Output] The derivative 106 !< wrt rgamma 107 double precision Mmat(nq,NCOL_MMAT) !< [Output] The derivative 108 !< wrt tau 109 integer iq 110 double precision tmp 111 double precision rhoa,rhob 112 double precision gammaaa,gammaab,gammabb 113 double precision taua,taub 114 double precision nwxcm_heaviside 115 external nwxcm_heaviside 116CDIR$ NOVECTOR 117 do iq = 1, nq 118 if (ipol.eq.1) then 119 rhoa = 0.5d0*rho(iq,R_T) 120 gammaaa = 0.25d0*rgamma(iq,G_TT) 121 taua = 0.5d0*tau(iq,T_T) 122 if (rhoa.gt.tol_rho) then 123 if (taua.gt.tol_rho) then 124 t1 = param(1) 125 sr(R_A) = 0.0d+0 126 sr(R_B) = rhoa 127 sg(G_AA) = 0.0d+0 128 sg(G_AB) = 0.0d+0 129 sg(G_BB) = gammaaa 130 s1f = 0.0d0 131 call dcopy(NCOL_AMAT,0.0d0,0,s1a,1) 132 call dcopy(NCOL_CMAT,0.0d0,0,s1c,1) 133 call nwxcm_c_mpbe(t1,tol_rho,2,1,1.0d0,sr,sg,s1f,s1a,s1c) 134 t2 = s1f 135 t3 = gammaaa**2 136 t4 = 1/rhoa**2 137 t5 = 1/taua**2 138 sr(R_A) = rhoa 139 sr(R_B) = 0.0d+0 140 sg(G_AA) = gammaaa 141 sg(G_AB) = 0.0d+0 142 sg(G_BB) = 0.0d+0 143 s2f = 0.0d0 144 call dcopy(NCOL_AMAT,0.0d0,0,s2a,1) 145 call dcopy(NCOL_CMAT,0.0d0,0,s2c,1) 146 call nwxcm_c_mpbe(t1,tol_rho,2,1,1.0d0,sr,sg,s2f,s2a,s2c) 147 t6 = s2f 148 sr(R_T) = 2.0d0*rhoa 149 sg(G_TT) = 4.0d0*gammaaa 150 s3f = 0.0d0 151 call dcopy(NCOL_AMAT,0.0d0,0,s3a,1) 152 call dcopy(NCOL_CMAT,0.0d0,0,s3c,1) 153 call nwxcm_c_mpbe(t1,tol_rho,ipol,1,1.0d0,sr,sg,s3f,s3a, 154 + s3c) 155 t7 = s3f 156 t8 = 8.28125d-3*t3*t4*t5+1.0d+0 157 t9 = s3f*t8-1.1953125d-2*t3*t4*t5*s2f-1.1953125d-2*s1f 158 + *t3*t4*t5 159 t10 = 1/rhoa**3 160 t11 = 1/taua**3 161 fnc(iq) = 2.0d+0*rhoa*t9*wght+fnc(iq) 162 Amat(iq,D1_RA) = 1.0d+0*t9*wght+2.0d+0*rhoa*(s3a(D1_RA) 163 + *t8-8.28125d-3*t10*t3*t5*s3f-1.1953125d-2*t3*t4*t5*s2a 164 + (D1_RA)+1.79296875d-2*t10*t3*t5*s2f+5.9765625d-3*t10 165 + *s1f*t3*t5)*wght+Amat(iq,D1_RA) 166 Cmat(iq,D1_GAA) = 2.0d+0*rhoa*(s3c(D1_GAA)*t8+8.28125d-3 167 + *gammaaa*t4*t5*s3f+5.0d-1*t4*t5*(-2.390625d-2*t3*s2c 168 + (D1_GAA)-4.78125d-2*gammaaa*s2f))*wght+Cmat(iq,D1_GAA) 169 Cmat(iq,D1_GAB) = 2.0d+0*rhoa*s3c(D1_GAB)*t8*wght+Cmat 170 + (iq,D1_GAB) 171 Mmat(iq,D1_TA) = 2.0d+0*rhoa*(2.390625d-2*t11*t3*t4*s2f 172 + -8.28125d-3*t11*t3*t4*s3f)*wght+Mmat(iq,D1_TA) 173 else 174 t1 = param(1) 175 t2 = 4.0d-50*rhoa 176 sr(R_A) = 0.0d+0 177 sr(R_B) = rhoa 178 sg(G_AA) = 0.0d+0 179 sg(G_AB) = 0.0d+0 180 sg(G_BB) = t2 181 s1f = 0.0d0 182 call dcopy(NCOL_AMAT,0.0d0,0,s1a,1) 183 call dcopy(NCOL_CMAT,0.0d0,0,s1c,1) 184 call nwxcm_c_mpbe(t1,tol_rho,2,1,1.0d0,sr,sg,s1f,s1a,s1c) 185 t3 = s1f 186 sr(R_A) = rhoa 187 sr(R_B) = 0.0d+0 188 sg(G_AA) = t2 189 sg(G_AB) = 0.0d+0 190 sg(G_BB) = 0.0d+0 191 s2f = 0.0d0 192 call dcopy(NCOL_AMAT,0.0d0,0,s2a,1) 193 call dcopy(NCOL_CMAT,0.0d0,0,s2c,1) 194 call nwxcm_c_mpbe(t1,tol_rho,2,1,1.0d0,sr,sg,s2f,s2a,s2c) 195 t4 = s2f 196 sr(R_T) = 2.0d0*rhoa 197 sg(G_TT) = 4.0d0*t2 198 s3f = 0.0d0 199 call dcopy(NCOL_AMAT,0.0d0,0,s3a,1) 200 call dcopy(NCOL_CMAT,0.0d0,0,s3c,1) 201 call nwxcm_c_mpbe(t1,tol_rho,ipol,1,1.0d0,sr,sg,s3f,s3a, 202 + s3c) 203 t5 = s3f 204 t6 = 1.1325d+0*s3f-1.9125d-1*s2f-1.9125d-1*s1f 205 t7 = 1/rhoa 206 fnc(iq) = 2.0d+0*rhoa*t6*wght+fnc(iq) 207 Amat(iq,D1_RA) = 2.0d+0*rhoa*(-9.5625d-2*s2f*t7 208 + +9.5625d-2*s1f*t7+1.1325d+0*s3a(D1_RA)-1.9125d-1*s2a 209 + (D1_RA))*wght+1.0d+0*t6*wght+Amat(iq,D1_RA) 210 Cmat(iq,D1_GAA) = Cmat(iq,D1_GAA) 211 Cmat(iq,D1_GAB) = Cmat(iq,D1_GAB) 212 Mmat(iq,D1_TA) = Mmat(iq,D1_TA) 213 endif 214 endif ! rhoa.gt.tol_rho 215 else ! ipol.eq.1 216 rhoa = rho(iq,R_A) 217 rhob = rho(iq,R_B) 218 gammaaa = rgamma(iq,G_AA) 219 gammaab = rgamma(iq,G_AB) 220 gammabb = rgamma(iq,G_BB) 221 taua = tau(iq,T_A) 222 taub = tau(iq,T_B) 223 if (rhoa.gt.tol_rho.and.rhob.gt.tol_rho) then 224 if (taua.gt.tol_rho.and.taub.gt.tol_rho) then 225 t1 = rhob+rhoa 226 t2 = param(1) 227 sr(R_A) = rhoa 228 sr(R_B) = 0.0d+0 229 sg(G_AA) = gammaaa 230 sg(G_AB) = 0.0d+0 231 sg(G_BB) = 0.0d+0 232 s1f = 0.0d0 233 call dcopy(NCOL_AMAT,0.0d0,0,s1a,1) 234 call dcopy(NCOL_CMAT,0.0d0,0,s1c,1) 235 call nwxcm_c_mpbe(t2,tol_rho,2,1,1.0d0,sr,sg,s1f,s1a,s1c) 236 t3 = s1f 237 t4 = gammaaa**2 238 t5 = 1/rhoa 239 t6 = 1/t1 240 t7 = 1/taua**2 241 sr(R_A) = 0.0d+0 242 sr(R_B) = rhob 243 sg(G_AA) = 0.0d+0 244 sg(G_AB) = 0.0d+0 245 sg(G_BB) = gammabb 246 s2f = 0.0d0 247 call dcopy(NCOL_AMAT,0.0d0,0,s2a,1) 248 call dcopy(NCOL_CMAT,0.0d0,0,s2c,1) 249 call nwxcm_c_mpbe(t2,tol_rho,2,1,1.0d0,sr,sg,s2f,s2a,s2c) 250 t8 = s2f 251 t9 = gammabb**2 252 t10 = 1/rhob 253 t11 = 1/taub**2 254 sr(R_A) = rhoa 255 sr(R_B) = rhob 256 sg(G_AA) = gammaaa 257 sg(G_AB) = gammaab 258 sg(G_BB) = gammabb 259 s3f = 0.0d0 260 call dcopy(NCOL_AMAT,0.0d0,0,s3a,1) 261 call dcopy(NCOL_CMAT,0.0d0,0,s3c,1) 262 call nwxcm_c_mpbe(t2,tol_rho,ipol,1,1.0d0,sr,sg,s3f,s3a, 263 + s3c) 264 t12 = s3f 265 t13 = 1.25d-1*gammaaa*t5+1.25d-1*gammabb*t10 266 t14 = t13**2 267 t15 = taub+taua 268 t16 = 1/t15**2 269 t17 = 5.3d-1*t14*t16+1.0d+0 270 t18 = -2.390625d-2*t10*t11*t6*s2f*t9-2.390625d-2*s1f*t4 271 + *t5*t6*t7+s3f*t17 272 t19 = 1.0d+0*t18*wght 273 t20 = 1/t1**2 274 t21 = 2.390625d-2*t20*s1f*t4*t5*t7 275 t22 = 1/rhoa**2 276 t23 = 2.390625d-2*t10*t11*t20*s2f*t9 277 t24 = 1/rhob**2 278 t25 = -1.0600000000000001d+0*s3f*t14/t15**3 279 fnc(iq) = 1.0d+0*t1*t18*wght+fnc(iq) 280 Amat(iq,D1_RA) = 1.0d+0*t1*(-2.390625d-2*s1a(D1_RA)*t4 281 + *t5*t6*t7+2.390625d-2*t22*s1f*t4*t6*t7+t23-1.325d-1 282 + *gammaaa*s3f*t13*t16*t22+t21+s3a(D1_RA)*t17)*wght+t19 283 + +Amat(iq,D1_RA) 284 Amat(iq,D1_RB) = 1.0d+0*t1*(-2.390625d-2*t10*t11*t6*s2a 285 + (D1_RB)*t9+2.390625d-2*t11*t24*t6*s2f*t9-1.325d-1 286 + *gammabb*s3f*t13*t16*t24+t23+t21+s3a(D1_RB)*t17)*wght 287 + +t19+Amat(iq,D1_RB) 288 Cmat(iq,D1_GAA) = 1.0d+0*t1*((-2.390625d-2*s1c(D1_GAA) 289 + *t4-4.78125d-2*gammaaa*s1f)*t5*t6*t7+1.325d-1*s3f*t13 290 + *t16*t5+s3c(D1_GAA)*t17)*wght+Cmat(iq,D1_GAA) 291 Cmat(iq,D1_GAB) = 1.0d+0*t1*s3c(D1_GAB)*t17*wght+Cmat 292 + (iq,D1_GAB) 293 Cmat(iq,D1_GBB) = 1.0d+0*t1*(t10*t11*t6*(-2.390625d-2 294 + *s2c(D1_GBB)*t9-4.78125d-2*gammabb*s2f)+s3c(D1_GBB) 295 + *t17+1.325d-1*t10*s3f*t13*t16)*wght+Cmat(iq,D1_GBB) 296 Mmat(iq,D1_TA) = 1.0d+0*t1*(4.78125d-2*s1f*t4*t5*t6/taua 297 + **3+t25)*wght+Mmat(iq,D1_TA) 298 Mmat(iq,D1_TB) = 1.0d+0*t1*(4.78125d-2*t10*t6*s2f*t9 299 + /taub**3+t25)*wght+Mmat(iq,D1_TB) 300 elseif (taua.gt.tol_rho.and.taub.le.tol_rho) then 301 t1 = rhob+rhoa 302 t2 = param(1) 303 t3 = 4.0d-50*rhob 304 sr(R_A) = 0.0d+0 305 sr(R_B) = rhob 306 sg(G_AA) = 0.0d+0 307 sg(G_AB) = 0.0d+0 308 sg(G_BB) = t3 309 s1f = 0.0d0 310 call dcopy(NCOL_AMAT,0.0d0,0,s1a,1) 311 call dcopy(NCOL_CMAT,0.0d0,0,s1c,1) 312 call nwxcm_c_mpbe(t2,tol_rho,2,1,1.0d0,sr,sg,s1f,s1a,s1c) 313 t4 = s1f 314 t5 = 1/t1 315 sr(R_A) = rhoa 316 sr(R_B) = 0.0d+0 317 sg(G_AA) = gammaaa 318 sg(G_AB) = 0.0d+0 319 sg(G_BB) = 0.0d+0 320 s2f = 0.0d0 321 call dcopy(NCOL_AMAT,0.0d0,0,s2a,1) 322 call dcopy(NCOL_CMAT,0.0d0,0,s2c,1) 323 call nwxcm_c_mpbe(t2,tol_rho,2,1,1.0d0,sr,sg,s2f,s2a,s2c) 324 t6 = s2f 325 t7 = gammaaa**2 326 t8 = 1/rhoa 327 t9 = 1/taua**2 328 sr(R_A) = rhoa 329 sr(R_B) = rhob 330 sg(G_AA) = gammaaa 331 sg(G_AB) = 0 332 sg(G_BB) = t3 333 s3f = 0.0d0 334 call dcopy(NCOL_AMAT,0.0d0,0,s3a,1) 335 call dcopy(NCOL_CMAT,0.0d0,0,s3c,1) 336 call nwxcm_c_mpbe(t2,tol_rho,ipol,1,1.0d0,sr,sg,s3f,s3a, 337 + s3c) 338 t10 = s3f 339 t11 = 1.25d-1*gammaaa*t8+5.0d-51 340 t12 = t11**2 341 t13 = taua+1.0d-50 342 t14 = 1/t13**2 343 t15 = 5.3d-1*t12*t14+1.0d+0 344 t16 = -2.390625d-2*t5*s2f*t7*t8*t9-3.825d-1*rhob*s1f*t5 345 + +s3f*t15 346 t17 = 1.0d+0*t16*wght 347 t18 = 1/t1**2 348 t19 = 3.825d-1*rhob*t18*s1f 349 t20 = 2.390625d-2*t18*s2f*t7*t8*t9 350 t21 = 1/rhoa**2 351 fnc(iq) = 1.0d+0*t1*t16*wght+fnc(iq) 352 Amat(iq,D1_RA) = 1.0d+0*t1*(-2.390625d-2*t5*s2a(D1_RA) 353 + *t7*t8*t9+2.390625d-2*t21*t5*s2f*t7*t9-1.325d-1 354 + *gammaaa*s3f*t11*t14*t21+t20+t19+s3a(D1_RA)*t15)*wght 355 + +t17+Amat(iq,D1_RA) 356 Amat(iq,D1_RB) = 1.0d+0*t1*(-3.825d-1*rhob*s1a(D1_RB)*t5 357 + -3.825d-1*s1f*t5+t20+t19+s3a(D1_RB)*t15)*wght+t17+Amat 358 + (iq,D1_RB) 359 Cmat(iq,D1_GAA) = 1.0d+0*t1*(t5*(-2.390625d-2*s2c(D1_GAA 360 + )*t7-4.78125d-2*gammaaa*s2f)*t8*t9+1.325d-1*s3f*t11 361 + *t14*t8+s3c(D1_GAA)*t15)*wght+Cmat(iq,D1_GAA) 362 Cmat(iq,D1_GAB) = Cmat(iq,D1_GAB) 363 Cmat(iq,D1_GBB) = Cmat(iq,D1_GBB) 364 Mmat(iq,D1_TA) = 1.0d+0*t1*(4.78125d-2*t5*s2f*t7*t8/taua 365 + **3-1.0600000000000001d+0*s3f*t12/t13**3)*wght+Mmat 366 + (iq,D1_TA) 367 Mmat(iq,D1_TB) = Mmat(iq,D1_TB) 368 elseif (taua.le.tol_rho.and.taub.gt.tol_rho) then 369 t1 = rhob+rhoa 370 t2 = param(1) 371 t3 = 4.0d-50*rhoa 372 sr(R_A) = rhoa 373 sr(R_B) = 0.0d+0 374 sg(G_AA) = t3 375 sg(G_AB) = 0.0d+0 376 sg(G_BB) = 0.0d+0 377 s1f = 0.0d0 378 call dcopy(NCOL_AMAT,0.0d0,0,s1a,1) 379 call dcopy(NCOL_CMAT,0.0d0,0,s1c,1) 380 call nwxcm_c_mpbe(t2,tol_rho,2,1,1.0d0,sr,sg,s1f,s1a,s1c) 381 t4 = s1f 382 t5 = 1/t1 383 sr(R_A) = 0.0d+0 384 sr(R_B) = rhob 385 sg(G_AA) = 0.0d+0 386 sg(G_AB) = 0.0d+0 387 sg(G_BB) = gammabb 388 s2f = 0.0d0 389 call dcopy(NCOL_AMAT,0.0d0,0,s2a,1) 390 call dcopy(NCOL_CMAT,0.0d0,0,s2c,1) 391 call nwxcm_c_mpbe(t2,tol_rho,2,1,1.0d0,sr,sg,s2f,s2a,s2c) 392 t6 = s2f 393 t7 = gammabb**2 394 t8 = 1/rhob 395 t9 = 1/taub**2 396 sr(R_A) = rhoa 397 sr(R_B) = rhob 398 sg(G_AA) = t3 399 sg(G_AB) = 0 400 sg(G_BB) = gammabb 401 s3f = 0.0d0 402 call dcopy(NCOL_AMAT,0.0d0,0,s3a,1) 403 call dcopy(NCOL_CMAT,0.0d0,0,s3c,1) 404 call nwxcm_c_mpbe(t2,tol_rho,ipol,1,1.0d0,sr,sg,s3f,s3a, 405 + s3c) 406 t10 = s3f 407 t11 = 1.25d-1*gammabb*t8+5.0d-51 408 t12 = t11**2 409 t13 = taub+1.0d-50 410 t14 = 1/t13**2 411 t15 = 5.3d-1*t12*t14+1.0d+0 412 t16 = -2.390625d-2*t5*s2f*t7*t8*t9-3.825d-1*rhoa*s1f*t5 413 + +s3f*t15 414 t17 = 1.0d+0*t16*wght 415 t18 = 1/t1**2 416 t19 = 3.825d-1*rhoa*t18*s1f 417 t20 = 2.390625d-2*t18*s2f*t7*t8*t9 418 t21 = 1/rhob**2 419 fnc(iq) = 1.0d+0*t1*t16*wght+fnc(iq) 420 Amat(iq,D1_RA) = 1.0d+0*t1*(-3.825d-1*rhoa*s1a(D1_RA)*t5 421 + -3.825d-1*s1f*t5+t20+t19+s3a(D1_RA)*t15)*wght+t17+Amat 422 + (iq,D1_RA) 423 Amat(iq,D1_RB) = 1.0d+0*t1*(-2.390625d-2*t5*s2a(D1_RB) 424 + *t7*t8*t9+2.390625d-2*t21*t5*s2f*t7*t9-1.325d-1 425 + *gammabb*s3f*t11*t14*t21+t20+t19+s3a(D1_RB)*t15)*wght 426 + +t17+Amat(iq,D1_RB) 427 Cmat(iq,D1_GAA) = Cmat(iq,D1_GAA) 428 Cmat(iq,D1_GAB) = Cmat(iq,D1_GAB) 429 Cmat(iq,D1_GBB) = 1.0d+0*t1*(t5*(-2.390625d-2*s2c(D1_GBB 430 + )*t7-4.78125d-2*gammabb*s2f)*t8*t9+1.325d-1*s3f*t11 431 + *t14*t8+s3c(D1_GBB)*t15)*wght+Cmat(iq,D1_GBB) 432 Mmat(iq,D1_TA) = Mmat(iq,D1_TA) 433 Mmat(iq,D1_TB) = 1.0d+0*t1*(4.78125d-2*t5*s2f*t7*t8/taub 434 + **3-1.0600000000000001d+0*s3f*t12/t13**3)*wght+Mmat 435 + (iq,D1_TB) 436 else 437 t1 = rhob+rhoa 438 t2 = param(1) 439 t3 = 4.0d-50*rhoa 440 t4 = 4.0d-50*rhob 441 sr(R_A) = rhoa 442 sr(R_B) = rhob 443 sg(G_AA) = t3 444 sg(G_AB) = 0 445 sg(G_BB) = t4 446 s1f = 0.0d0 447 call dcopy(NCOL_AMAT,0.0d0,0,s1a,1) 448 call dcopy(NCOL_CMAT,0.0d0,0,s1c,1) 449 call nwxcm_c_mpbe(t2,tol_rho,ipol,1,1.0d0,sr,sg,s1f,s1a, 450 + s1c) 451 t5 = s1f 452 sr(R_A) = rhoa 453 sr(R_B) = 0.0d+0 454 sg(G_AA) = t3 455 sg(G_AB) = 0.0d+0 456 sg(G_BB) = 0.0d+0 457 s2f = 0.0d0 458 call dcopy(NCOL_AMAT,0.0d0,0,s2a,1) 459 call dcopy(NCOL_CMAT,0.0d0,0,s2c,1) 460 call nwxcm_c_mpbe(t2,tol_rho,2,1,1.0d0,sr,sg,s2f,s2a,s2c) 461 t6 = s2f 462 t7 = 1/t1 463 sr(R_A) = 0.0d+0 464 sr(R_B) = rhob 465 sg(G_AA) = 0.0d+0 466 sg(G_AB) = 0.0d+0 467 sg(G_BB) = t4 468 s3f = 0.0d0 469 call dcopy(NCOL_AMAT,0.0d0,0,s3a,1) 470 call dcopy(NCOL_CMAT,0.0d0,0,s3c,1) 471 call nwxcm_c_mpbe(t2,tol_rho,2,1,1.0d0,sr,sg,s3f,s3a,s3c) 472 t8 = s3f 473 t9 = -3.825d-1*rhob*t7*s3f-3.825d-1*rhoa*s2f*t7 474 + +1.1325d+0*s1f 475 t10 = 1/t1**2 476 t11 = 3.825d-1*rhoa*t10*s2f 477 t12 = 3.825d-1*rhob*t10*s3f 478 t13 = 1.0d+0*t9*wght 479 fnc(iq) = 1.0d+0*t1*t9*wght+fnc(iq) 480 Amat(iq,D1_RA) = 1.0d+0*t1*(-3.825d-1*rhoa*s2a(D1_RA)*t7 481 + -3.825d-1*s2f*t7+1.1325d+0*s1a(D1_RA)+t12+t11)*wght 482 + +t13+Amat(iq,D1_RA) 483 Amat(iq,D1_RB) = 1.0d+0*t1*(-3.825d-1*rhob*t7*s3a(D1_RB) 484 + -3.825d-1*t7*s3f+1.1325d+0*s1a(D1_RB)+t12+t11)*wght 485 + +t13+Amat(iq,D1_RB) 486 Cmat(iq,D1_GAA) = Cmat(iq,D1_GAA) 487 Cmat(iq,D1_GAB) = Cmat(iq,D1_GAB) 488 Cmat(iq,D1_GBB) = Cmat(iq,D1_GBB) 489 Mmat(iq,D1_TA) = Mmat(iq,D1_TA) 490 Mmat(iq,D1_TB) = Mmat(iq,D1_TB) 491 endif 492 elseif (rhoa.gt.tol_rho.and.rhob.le.tol_rho) then 493 if (taua.gt.tol_rho.and.taub.gt.tol_rho) then 494 fnc(iq) = fnc(iq) 495 Amat(iq,D1_RA) = Amat(iq,D1_RA) 496 Cmat(iq,D1_GAA) = Cmat(iq,D1_GAA) 497 Mmat(iq,D1_TA) = Mmat(iq,D1_TA) 498 Mmat(iq,D1_TB) = Mmat(iq,D1_TB) 499 elseif (taua.gt.tol_rho.and.taub.le.tol_rho) then 500 fnc(iq) = fnc(iq) 501 Amat(iq,D1_RA) = Amat(iq,D1_RA) 502 Cmat(iq,D1_GAA) = Cmat(iq,D1_GAA) 503 Mmat(iq,D1_TA) = Mmat(iq,D1_TA) 504 Mmat(iq,D1_TB) = Mmat(iq,D1_TB) 505 elseif (taua.le.tol_rho.and.taub.gt.tol_rho) then 506 fnc(iq) = fnc(iq) 507 Amat(iq,D1_RA) = Amat(iq,D1_RA) 508 Cmat(iq,D1_GAA) = Cmat(iq,D1_GAA) 509 Mmat(iq,D1_TA) = Mmat(iq,D1_TA) 510 Mmat(iq,D1_TB) = Mmat(iq,D1_TB) 511 else 512 fnc(iq) = fnc(iq) 513 Amat(iq,D1_RA) = Amat(iq,D1_RA) 514 Cmat(iq,D1_GAA) = Cmat(iq,D1_GAA) 515 Mmat(iq,D1_TA) = Mmat(iq,D1_TA) 516 Mmat(iq,D1_TB) = Mmat(iq,D1_TB) 517 endif 518 elseif (rhoa.le.tol_rho.and.rhob.gt.tol_rho) then 519 if (taua.gt.tol_rho.and.taub.gt.tol_rho) then 520 fnc(iq) = fnc(iq) 521 Amat(iq,D1_RB) = Amat(iq,D1_RB) 522 Cmat(iq,D1_GBB) = Cmat(iq,D1_GBB) 523 Mmat(iq,D1_TB) = Mmat(iq,D1_TB) 524 Mmat(iq,D1_TA) = Mmat(iq,D1_TA) 525 elseif (taua.gt.tol_rho.and.taub.le.tol_rho) then 526 fnc(iq) = fnc(iq) 527 Amat(iq,D1_RB) = Amat(iq,D1_RB) 528 Cmat(iq,D1_GBB) = Cmat(iq,D1_GBB) 529 Mmat(iq,D1_TB) = Mmat(iq,D1_TB) 530 Mmat(iq,D1_TA) = Mmat(iq,D1_TA) 531 elseif (taua.le.tol_rho.and.taub.gt.tol_rho) then 532 fnc(iq) = fnc(iq) 533 Amat(iq,D1_RB) = Amat(iq,D1_RB) 534 Cmat(iq,D1_GBB) = Cmat(iq,D1_GBB) 535 Mmat(iq,D1_TB) = Mmat(iq,D1_TB) 536 Mmat(iq,D1_TA) = Mmat(iq,D1_TA) 537 else 538 fnc(iq) = fnc(iq) 539 Amat(iq,D1_RB) = Amat(iq,D1_RB) 540 Cmat(iq,D1_GBB) = Cmat(iq,D1_GBB) 541 Mmat(iq,D1_TB) = Mmat(iq,D1_TB) 542 Mmat(iq,D1_TA) = Mmat(iq,D1_TA) 543 endif 544 endif ! rhoa.gt.tol_rho.and.rhob.gt.tol_rho 545 endif ! ipol.eq.1 546 enddo ! iq 547 end subroutine nwxcm_c_pkzb99 548C> 549C> \brief Evaluate the nwxcm_c_pkzb99 functional [1] 550C> 551C> \f{eqnarray*}{ 552C> {\it t_1} &=& \rho_\beta+\rho_\alpha\\\\ 553C> {\it t_2} &=& {\it param}\left(1\right)\\\\ 554C> {\it t_3} &=& {{1}\over{\rho_\alpha}}\\\\ 555C> {\it t_4} &=& {{1}\over{{\it t_1}}}\\\\ 556C> {\it t_5} &=& {{1}\over{\rho_\beta}}\\\\ 557C> f &=& 1.0\,{\it t_1}\,\left({\it nwxc\_c\_mpbe}\left({\it t_2} 558C> , \rho_\alpha , \rho_\beta , \sigma_{\alpha\alpha} , 559C> \sigma_{\alpha\beta} , \sigma_{\beta\beta}\right)\, 560C> \left({{0.53\,\left(0.125\,{\it t_5}\,\sigma_{\beta\beta} 561C> +0.125\,{\it t_3}\,\sigma_{\alpha\alpha}\right)^2}\over{ 562C> \left(\tau_\beta+\tau_\alpha\right)^2}}+1.0\right) 563C> -{{0.02390625\,{\it nwxc\_c\_mpbe}\left({\it t_2} , 0.0 564C> , \rho_\beta , 0.0 , 0.0 , \sigma_{\beta\beta}\right)\,{ 565C> \it t_5}\,{\it t_4}\,\sigma_{\beta\beta}^2}\over{\tau_\beta^2}} 566C> -{{0.02390625\,{\it nwxc\_c\_mpbe}\left({\it t_2} 567C> , \rho_\alpha , 0.0 , \sigma_{\alpha\alpha} , 0.0 , 0.0\right) 568C> \,{\it t_3}\,{\it t_4}\,\sigma_{\alpha\alpha}^2} 569C> \over{\tau_\alpha^2}}\right)\\\\ 570C> g &=& 0\\\\ 571C> G &=& 0.0\\\\ 572C> \f} 573C> 574C> Code generated with Maxima 5.34.0 [2,3] 575C> driven by autoxc-Ds [4,5,6]. 576C> 577C> ### References ### 578C> 579C> [1] JP Perdew, S Kurth, A Zupan, P Blaha, Phys.Rev.Lett. 82 580C> , 2544 (1999) , DOI: 581C> <a href="https://doi.org/10.1103/PhysRevLett.82.2544 "> 582C> 10.1103/PhysRevLett.82.2544 </a> 583C> 584C> [2] Maxima, a computer algebra system, 585C> <a href="http://maxima.sourceforge.net/"> 586C> http://maxima.sourceforge.net/</a> 587C> 588C> [3] CLISP 2.49 (2010-07-07) 589C> 590C> [4] autoxc-Ds, revision 27701 2015-10-10 591C> 592C> [5] rewrap.py revision 27697 2015-10-10 593C> 594C> [6] call_subroutine.py revision 27339 2015-08-13 595C> 596 subroutine nwxcm_c_pkzb99_d2(param,tol_rho,ipol,nq,wght, rho, 597 + rgamma,tau,fnc,Amat,Amat2,Cmat,Cmat2,Mmat,Mmat2) 598c $Id: $ 599#ifdef NWXC_QUAD_PREC 600 implicit real(kind=selected_real_kind(30))(a-h,o-z),integer(i-n) 601 integer, parameter :: rk=selected_real_kind(30) 602#else 603 implicit real(kind=selected_real_kind(15))(a-h,o-z),integer(i-n) 604 integer, parameter :: rk=selected_real_kind(15) 605#endif 606#include "nwxc_param.fh" 607 double precision sr(NCOL_RHO) 608 double precision sg(NCOL_GAMMA) 609 double precision st(NCOL_TAU) 610 double precision s1f 611 double precision s1a(NCOL_AMAT) 612 double precision s1c(NCOL_CMAT) 613 double precision s1m(NCOL_MMAT) 614 double precision s1a2(NCOL_AMAT2) 615 double precision s1c2(NCOL_CMAT2) 616 double precision s1m2(NCOL_MMAT2) 617 double precision s2f 618 double precision s2a(NCOL_AMAT) 619 double precision s2c(NCOL_CMAT) 620 double precision s2m(NCOL_MMAT) 621 double precision s2a2(NCOL_AMAT2) 622 double precision s2c2(NCOL_CMAT2) 623 double precision s2m2(NCOL_MMAT2) 624 double precision s3f 625 double precision s3a(NCOL_AMAT) 626 double precision s3c(NCOL_CMAT) 627 double precision s3m(NCOL_MMAT) 628 double precision s3a2(NCOL_AMAT2) 629 double precision s3c2(NCOL_CMAT2) 630 double precision s3m2(NCOL_MMAT2) 631 double precision param(*) !< [Input] Parameters of functional 632 double precision tol_rho !< [Input] The lower limit on the 633 !< density 634 integer ipol !< [Input] The number of spin 635 !< channels 636 integer nq !< [Input] The number of points 637 double precision wght !< [Input] The weight of the 638 !< functional 639 double precision rho(nq,NCOL_RHO) !< [Input] The density 640 double precision rgamma(nq,NCOL_GAMMA) !< [Input] The norm of the 641 !< density gradients 642 double precision tau(nq,NCOL_TAU) !< [Input] The kinetic 643 !< energy density 644 double precision fnc(nq) !< [Output] The value of the 645 !< functional 646c 647c Sampling Matrices for the XC Kernel 648c 649 double precision Amat(nq,NCOL_AMAT) !< [Output] The derivative 650 !< wrt rho 651 double precision Cmat(nq,NCOL_CMAT) !< [Output] The derivative 652 !< wrt rgamma 653 double precision Mmat(nq,NCOL_MMAT) !< [Output] The derivative 654 !< wrt tau 655c 656c Sampling Matrices for the XC Kernel 657c 658 double precision Amat2(nq,NCOL_AMAT2) !< [Output] The 2nd 659 !< derivative wrt rho 660 double precision Cmat2(nq,NCOL_CMAT2) !< [Output] The 2nd 661 !< derivative wrt rgamma 662 !< and possibly rho 663 double precision Mmat2(nq,NCOL_MMAT2) !< [Output] The 2nd 664 !< derivative wrt tau and 665 !< possibly rho or rgamma 666 integer iq 667 double precision tmp 668 double precision rhoa,rhob 669 double precision gammaaa,gammaab,gammabb 670 double precision taua,taub 671 double precision nwxcm_heaviside 672 external nwxcm_heaviside 673CDIR$ NOVECTOR 674 do iq = 1, nq 675 if (ipol.eq.1) then 676 rhoa = 0.5d0*rho(iq,R_T) 677 gammaaa = 0.25d0*rgamma(iq,G_TT) 678 taua = 0.5d0*tau(iq,T_T) 679 if (rhoa.gt.tol_rho) then 680 if (taua.gt.tol_rho) then 681 t1 = param(1) 682 sr(R_A) = 0.0d+0 683 sr(R_B) = rhoa 684 sg(G_AA) = 0.0d+0 685 sg(G_AB) = 0.0d+0 686 sg(G_BB) = gammaaa 687 s1f = 0.0d0 688 call dcopy(NCOL_AMAT,0.0d0,0,s1a,1) 689 call dcopy(NCOL_AMAT2,0.0d0,0,s1a2,1) 690 call dcopy(NCOL_CMAT,0.0d0,0,s1c,1) 691 call dcopy(NCOL_CMAT2,0.0d0,0,s1c2,1) 692 call nwxcm_c_mpbe_d2(t1,tol_rho,2,1,1.0d0,sr,sg,s1f,s1a, 693 + s1a2,s1c,s1c2) 694 t2 = s1f 695 t3 = gammaaa**2 696 t4 = 1/rhoa**2 697 t5 = 1/taua**2 698 sr(R_A) = rhoa 699 sr(R_B) = 0.0d+0 700 sg(G_AA) = gammaaa 701 sg(G_AB) = 0.0d+0 702 sg(G_BB) = 0.0d+0 703 s2f = 0.0d0 704 call dcopy(NCOL_AMAT,0.0d0,0,s2a,1) 705 call dcopy(NCOL_AMAT2,0.0d0,0,s2a2,1) 706 call dcopy(NCOL_CMAT,0.0d0,0,s2c,1) 707 call dcopy(NCOL_CMAT2,0.0d0,0,s2c2,1) 708 call nwxcm_c_mpbe_d2(t1,tol_rho,2,1,1.0d0,sr,sg,s2f,s2a, 709 + s2a2,s2c,s2c2) 710 t6 = s2f 711 sr(R_T) = 2.0d0*rhoa 712 sg(G_TT) = 4.0d0*gammaaa 713 s3f = 0.0d0 714 call dcopy(NCOL_AMAT,0.0d0,0,s3a,1) 715 call dcopy(NCOL_AMAT2,0.0d0,0,s3a2,1) 716 call dcopy(NCOL_CMAT,0.0d0,0,s3c,1) 717 call dcopy(NCOL_CMAT2,0.0d0,0,s3c2,1) 718 call nwxcm_c_mpbe_d2(t1,tol_rho,ipol,1,1.0d0,sr,sg,s3f, 719 + s3a,s3a2,s3c,s3c2) 720 t7 = s3f 721 t8 = 8.28125d-3*t3*t4*t5+1.0d+0 722 t9 = s3f*t8-1.1953125d-2*t3*t4*t5*s2f-1.1953125d-2*s1f 723 + *t3*t4*t5 724 t10 = 1/rhoa**3 725 t11 = -8.28125d-3*t10*t3*t5*s3f 726 t12 = s2a(D1_RA) 727 t13 = s3a(D1_RA) 728 t14 = t13*t8 729 t15 = 1.79296875d-2*t10*t3*t5*s2f-1.1953125d-2*t12*t3*t4 730 + *t5+5.9765625d-3*t10*s1f*t3*t5+t14+t11 731 t16 = 8.28125d-3*gammaaa*t4*t5*s3f 732 t17 = s2c(D1_GAA) 733 t18 = -4.78125d-2*gammaaa*s2f-2.390625d-2*t17*t3 734 t19 = s3c(D1_GAA) 735 t20 = t19*t8 736 t21 = s3c(D1_GAB) 737 t22 = 1/taua**3 738 t23 = -8.28125d-3*t22*t3*t4*s3f 739 t24 = 2.390625d-2*t22*t3*t4*s2f+t23 740 t25 = 1/rhoa**4 741 t26 = -1.6562500000000002d-2*t10*t13*t3*t5 742 t27 = s1a(D1_RA) 743 t28 = -8.28125d-3*t10*t19*t3*t5 744 t29 = 8.28125d-3*gammaaa*t13*t4*t5 745 t30 = s1c(D1_GAA) 746 t31 = 4.140625d-3*t4*t5*s3f 747 t32 = 1.6562500000000002d-2*gammaaa*t19*t4*t5 748 t33 = 8.28125d-3*t10*t22*t3*s3f 749 t34 = -8.28125d-3*t13*t22*t3*t4 750 t35 = -8.28125d-3*gammaaa*t22*t4*s3f 751 t36 = -8.28125d-3*t19*t22*t3*t4 752 t37 = 1/rhoa 753 t38 = 1/taua**4 754 fnc(iq) = 2.0d+0*rhoa*t9*wght+fnc(iq) 755 Amat(iq,D1_RA) = 1.0d+0*t9*wght+2.0d+0*rhoa*t15*wght 756 + +Amat(iq,D1_RA) 757 Cmat(iq,D1_GAA) = 2.0d+0*rhoa*(5.0d-1*t18*t4*t5+t20+t16) 758 + *wght+Cmat(iq,D1_GAA) 759 Cmat(iq,D1_GAB) = 2.0d+0*rhoa*t21*t8*wght+Cmat(iq,D1_GAB) 760 Mmat(iq,D1_TA) = 2.0d+0*rhoa*t24*wght+Mmat(iq,D1_TA) 761 Amat2(iq,D2_RA_RA) = 2.0d+0*rhoa*(s3a2(D2_RA_RA)*t8 762 + +2.0703125000000003d-2*t25*t3*t5*s3f-1.1953125d-2*t3 763 + *t4*t5*s2a2(D2_RA_RA)-4.1835937500000003d-2*t25*t3*t5 764 + *s2f-5.9765625d-3*s1f*t25*t3*t5+3.5859375d-2*t10*t12 765 + *t3*t5+t26)*wght+2.0d+0*t15*wght+Amat2(iq,D2_RA_RA) 766 Amat2(iq,D2_RA_RB) = 2.0d+0*rhoa*(s3a2(D2_RA_RB)*t8 767 + +4.140625d-3*t25*t3*t5*s3f-1.1953125d-2*t25*t3*t5*s2f 768 + +5.9765625d-3*t10*t27*t3*t5-1.1953125d-2*s1f*t25*t3*t5 769 + +5.9765625d-3*t10*t12*t3*t5+t26)*wght+1.0d+0* 770 + (5.9765625d-3*t10*t3*t5*s2f-1.1953125d-2*t27*t3*t4*t5 771 + +1.79296875d-2*t10*s1f*t3*t5+t14+t11)*wght+1.0d+0*t15 772 + *wght+Amat2(iq,D2_RA_RB) 773 Cmat2(iq,D2_RA_GAA) = 2.0d+0*rhoa*(s3c2(D2_RA_GAA)*t8 774 + -1.2421875d-2*gammaaa*t10*t5*s3f-1.1953125d-2*t3*t4*t5 775 + *s2c2(D2_RA_GAA)+3.5859375d-2*gammaaa*t10*t5*s2f 776 + -2.390625d-2*gammaaa*t12*t4*t5+1.79296875d-2*t10*t17 777 + *t3*t5+t29+t28)*wght+1.0d+0*(-2.390625d-2*gammaaa*t4 778 + *t5*s2f-1.1953125d-2*t17*t3*t4*t5+t20+t16)*wght+Cmat2 779 + (iq,D2_RA_GAA) 780 Cmat2(iq,D2_RA_GAB) = 2.0d+0*rhoa*(s3c2(D2_RA_GAB)*t8 781 + -8.28125d-3*t10*t21*t3*t5)*wght+1.0d+0*t21*t8*wght 782 + +Cmat2(iq,D2_RA_GAB) 783 Cmat2(iq,D2_RA_GBB) = 2.0d+0*rhoa*(s3c2(D2_RA_GBB)*t8 784 + -4.140625d-3*gammaaa*t10*t5*s3f+5.9765625d-3*t10*t3 785 + *t30*t5+1.1953125d-2*gammaaa*t10*s1f*t5+t29+t28)*wght 786 + +1.0d+0*(-1.1953125d-2*t3*t30*t4*t5-2.390625d-2 787 + *gammaaa*s1f*t4*t5+t20+t16)*wght+Cmat2(iq,D2_RA_GBB) 788 Cmat2(iq,D2_GAA_GAA) = 2.0d+0*rhoa*(s3c2(D2_GAA_GAA)*t8 789 + +5.0d-1*t4*t5*(-2.390625d-2*t3*s2c2(D2_GAA_GAA) 790 + -4.78125d-2*s2f-9.5625d-2*gammaaa*t17)+t32+t31)*wght 791 + +Cmat2(iq,D2_GAA_GAA) 792 Cmat2(iq,D2_GAA_GAB) = 2.0d+0*rhoa*(s3c2(D2_GAA_GAB)*t8 793 + +8.28125d-3*gammaaa*t21*t4*t5)*wght+Cmat2(iq,D2_GAA_GAB) 794 Cmat2(iq,D2_GAA_GBB) = 2.0d+0*rhoa*(s3c2(D2_GAA_GBB)*t8 795 + +t32+t31)*wght+Cmat2(iq,D2_GAA_GBB) 796 Cmat2(iq,D2_GAB_GAB) = 2.0d+0*rhoa*s3c2(D2_GAB_GAB)*t8 797 + *wght+Cmat2(iq,D2_GAB_GAB) 798 Mmat2(iq,D2_RA_TA) = 2.0d+0*rhoa*(-3.5859375d-2*t10*t22 799 + *t3*s2f+2.390625d-2*t12*t22*t3*t4+t34+t33)*wght+1.0d+0 800 + *t24*wght+Mmat2(iq,D2_RA_TA) 801 Mmat2(iq,D2_RA_TB) = 1.0d+0*(2.390625d-2*s1f*t22*t3*t4 802 + +t23)*wght+2.0d+0*rhoa*(t34+t33-1.1953125d-2*t10*s1f 803 + *t22*t3)*wght+Mmat2(iq,D2_RA_TB) 804 Mmat2(iq,D2_GAA_TA) = 2.0d+0*rhoa*(-t18*t22*t4+t36+t35) 805 + *wght+Mmat2(iq,D2_GAA_TA) 806 Mmat2(iq,D2_GAA_TB) = 2.0d+0*rhoa*(t36+t35)*wght+Mmat2 807 + (iq,D2_GAA_TB) 808 Mmat2(iq,D2_GAB_TA) = Mmat2(iq,D2_GAB_TA) 809 + -1.6562500000000002d-2*t21*t22*t3*t37*wght 810 Mmat2(iq,D2_TA_TA) = 2.0d+0*rhoa*(1.2421875d-2*t3*t38*t4 811 + *s3f-7.171875d-2*t3*t38*t4*s2f)*wght+Mmat2(iq,D2_TA_TA) 812 Mmat2(iq,D2_TA_TB) = 2.484375d-2*t3*t37*t38*s3f*wght 813 + +Mmat2(iq,D2_TA_TB) 814 else 815 t1 = param(1) 816 t2 = 4.0d-50*rhoa 817 sr(R_A) = 0.0d+0 818 sr(R_B) = rhoa 819 sg(G_AA) = 0.0d+0 820 sg(G_AB) = 0.0d+0 821 sg(G_BB) = t2 822 s1f = 0.0d0 823 call dcopy(NCOL_AMAT,0.0d0,0,s1a,1) 824 call dcopy(NCOL_AMAT2,0.0d0,0,s1a2,1) 825 call dcopy(NCOL_CMAT,0.0d0,0,s1c,1) 826 call dcopy(NCOL_CMAT2,0.0d0,0,s1c2,1) 827 call nwxcm_c_mpbe_d2(t1,tol_rho,2,1,1.0d0,sr,sg,s1f,s1a, 828 + s1a2,s1c,s1c2) 829 t3 = s1f 830 sr(R_A) = rhoa 831 sr(R_B) = 0.0d+0 832 sg(G_AA) = t2 833 sg(G_AB) = 0.0d+0 834 sg(G_BB) = 0.0d+0 835 s2f = 0.0d0 836 call dcopy(NCOL_AMAT,0.0d0,0,s2a,1) 837 call dcopy(NCOL_AMAT2,0.0d0,0,s2a2,1) 838 call dcopy(NCOL_CMAT,0.0d0,0,s2c,1) 839 call dcopy(NCOL_CMAT2,0.0d0,0,s2c2,1) 840 call nwxcm_c_mpbe_d2(t1,tol_rho,2,1,1.0d0,sr,sg,s2f,s2a, 841 + s2a2,s2c,s2c2) 842 t4 = s2f 843 sr(R_T) = 2.0d0*rhoa 844 sg(G_TT) = 4.0d0*t2 845 s3f = 0.0d0 846 call dcopy(NCOL_AMAT,0.0d0,0,s3a,1) 847 call dcopy(NCOL_AMAT2,0.0d0,0,s3a2,1) 848 call dcopy(NCOL_CMAT,0.0d0,0,s3c,1) 849 call dcopy(NCOL_CMAT2,0.0d0,0,s3c2,1) 850 call nwxcm_c_mpbe_d2(t1,tol_rho,ipol,1,1.0d0,sr,sg,s3f, 851 + s3a,s3a2,s3c,s3c2) 852 t5 = s3f 853 t6 = 1.1325d+0*s3f-1.9125d-1*s2f-1.9125d-1*s1f 854 t7 = s2a(D1_RA) 855 t8 = 1.1325d+0*s3a(D1_RA) 856 t9 = 1/rhoa 857 t10 = -9.5625d-2*s2f*t9+9.5625d-2*s1f*t9+t8-1.9125d-1*t7 858 t11 = 1/rhoa**2 859 t12 = s1a(D1_RA) 860 fnc(iq) = 2.0d+0*rhoa*t6*wght+fnc(iq) 861 Amat(iq,D1_RA) = 1.0d+0*t6*wght+2.0d+0*rhoa*t10*wght 862 + +Amat(iq,D1_RA) 863 Cmat(iq,D1_GAA) = Cmat(iq,D1_GAA) 864 Cmat(iq,D1_GAB) = Cmat(iq,D1_GAB) 865 Mmat(iq,D1_TA) = Mmat(iq,D1_TA) 866 Amat2(iq,D2_RA_RA) = 2.0d+0*rhoa*(-1.9125d-1*t7*t9 867 + +1.1325d+0*s3a2(D2_RA_RA)-1.9125d-1*s2a2(D2_RA_RA) 868 + +9.5625d-2*t11*s2f-9.5625d-2*t11*s1f)*wght+2.0d+0*t10 869 + *wght+Amat2(iq,D2_RA_RA) 870 Amat2(iq,D2_RA_RB) = 2.0d+0*rhoa*(9.5625d-2*t7*t9 871 + +9.5625d-2*t12*t9+1.1325d+0*s3a2(D2_RA_RB))*wght 872 + +1.0d+0*(9.5625d-2*s2f*t9-9.5625d-2*s1f*t9+t8 873 + -1.9125d-1*t12)*wght+1.0d+0*t10*wght+Amat2(iq,D2_RA_RB) 874 Cmat2(iq,D2_RA_GAA) = Cmat2(iq,D2_RA_GAA) 875 Cmat2(iq,D2_RA_GAB) = Cmat2(iq,D2_RA_GAB) 876 Cmat2(iq,D2_RA_GBB) = Cmat2(iq,D2_RA_GBB) 877 Cmat2(iq,D2_GAA_GAA) = Cmat2(iq,D2_GAA_GAA) 878 Cmat2(iq,D2_GAA_GAB) = Cmat2(iq,D2_GAA_GAB) 879 Cmat2(iq,D2_GAA_GBB) = Cmat2(iq,D2_GAA_GBB) 880 Cmat2(iq,D2_GAB_GAB) = Cmat2(iq,D2_GAB_GAB) 881 Mmat2(iq,D2_RA_TA) = Mmat2(iq,D2_RA_TA) 882 Mmat2(iq,D2_RA_TB) = Mmat2(iq,D2_RA_TB) 883 Mmat2(iq,D2_GAA_TA) = Mmat2(iq,D2_GAA_TA) 884 Mmat2(iq,D2_GAA_TB) = Mmat2(iq,D2_GAA_TB) 885 Mmat2(iq,D2_GAB_TA) = Mmat2(iq,D2_GAB_TA) 886 Mmat2(iq,D2_TA_TA) = Mmat2(iq,D2_TA_TA) 887 Mmat2(iq,D2_TA_TB) = Mmat2(iq,D2_TA_TB) 888 endif 889 endif ! rhoa.gt.tol_rho 890 else ! ipol.eq.1 891 rhoa = rho(iq,R_A) 892 rhob = rho(iq,R_B) 893 gammaaa = rgamma(iq,G_AA) 894 gammaab = rgamma(iq,G_AB) 895 gammabb = rgamma(iq,G_BB) 896 taua = tau(iq,T_A) 897 taub = tau(iq,T_B) 898 if (rhoa.gt.tol_rho.and.rhob.gt.tol_rho) then 899 if (taua.gt.tol_rho.and.taub.gt.tol_rho) then 900 t1 = rhob+rhoa 901 t2 = param(1) 902 sr(R_A) = rhoa 903 sr(R_B) = 0.0d+0 904 sg(G_AA) = gammaaa 905 sg(G_AB) = 0.0d+0 906 sg(G_BB) = 0.0d+0 907 s1f = 0.0d0 908 call dcopy(NCOL_AMAT,0.0d0,0,s1a,1) 909 call dcopy(NCOL_AMAT2,0.0d0,0,s1a2,1) 910 call dcopy(NCOL_CMAT,0.0d0,0,s1c,1) 911 call dcopy(NCOL_CMAT2,0.0d0,0,s1c2,1) 912 call nwxcm_c_mpbe_d2(t2,tol_rho,2,1,1.0d0,sr,sg,s1f,s1a, 913 + s1a2,s1c,s1c2) 914 t3 = s1f 915 t4 = gammaaa**2 916 t5 = 1/rhoa 917 t6 = 1/t1 918 t7 = 1/taua**2 919 sr(R_A) = 0.0d+0 920 sr(R_B) = rhob 921 sg(G_AA) = 0.0d+0 922 sg(G_AB) = 0.0d+0 923 sg(G_BB) = gammabb 924 s2f = 0.0d0 925 call dcopy(NCOL_AMAT,0.0d0,0,s2a,1) 926 call dcopy(NCOL_AMAT2,0.0d0,0,s2a2,1) 927 call dcopy(NCOL_CMAT,0.0d0,0,s2c,1) 928 call dcopy(NCOL_CMAT2,0.0d0,0,s2c2,1) 929 call nwxcm_c_mpbe_d2(t2,tol_rho,2,1,1.0d0,sr,sg,s2f,s2a, 930 + s2a2,s2c,s2c2) 931 t8 = s2f 932 t9 = gammabb**2 933 t10 = 1/rhob 934 t11 = 1/taub**2 935 sr(R_A) = rhoa 936 sr(R_B) = rhob 937 sg(G_AA) = gammaaa 938 sg(G_AB) = gammaab 939 sg(G_BB) = gammabb 940 s3f = 0.0d0 941 call dcopy(NCOL_AMAT,0.0d0,0,s3a,1) 942 call dcopy(NCOL_AMAT2,0.0d0,0,s3a2,1) 943 call dcopy(NCOL_CMAT,0.0d0,0,s3c,1) 944 call dcopy(NCOL_CMAT2,0.0d0,0,s3c2,1) 945 call nwxcm_c_mpbe_d2(t2,tol_rho,ipol,1,1.0d0,sr,sg,s3f, 946 + s3a,s3a2,s3c,s3c2) 947 t12 = s3f 948 t13 = 1.25d-1*gammaaa*t5+1.25d-1*gammabb*t10 949 t14 = t13**2 950 t15 = taub+taua 951 t16 = 1/t15**2 952 t17 = 5.3d-1*t14*t16+1.0d+0 953 t18 = -2.390625d-2*t10*t11*t6*s2f*t9-2.390625d-2*s1f*t4 954 + *t5*t6*t7+s3f*t17 955 t19 = 1.0d+0*t18*wght 956 t20 = 1/t1**2 957 t21 = 2.390625d-2*t20*s1f*t4*t5*t7 958 t22 = 1/rhoa**2 959 t23 = s1a(D1_RA) 960 t24 = 2.390625d-2*t10*t11*t20*s2f*t9 961 t25 = s3a(D1_RA) 962 t26 = -2.390625d-2*t23*t4*t5*t6*t7+2.390625d-2*t22*s1f 963 + *t4*t6*t7+t17*t25+t24-1.325d-1*gammaaa*s3f*t13*t16*t22 964 + +t21 965 t27 = 1/rhob**2 966 t28 = s2a(D1_RB) 967 t29 = s3a(D1_RB) 968 t30 = 2.390625d-2*t11*t27*t6*s2f*t9-2.390625d-2*t10*t11 969 + *t28*t6*t9+t17*t29-1.325d-1*gammabb*s3f*t13*t16*t27 970 + +t24+t21 971 t31 = s1c(D1_GAA) 972 t32 = -2.390625d-2*t31*t4-4.78125d-2*gammaaa*s1f 973 t33 = 1.325d-1*s3f*t13*t16*t5 974 t34 = s3c(D1_GAA) 975 t35 = t17*t34 976 t36 = s3c(D1_GAB) 977 t37 = s2c(D1_GBB) 978 t38 = -2.390625d-2*t37*t9-4.78125d-2*gammabb*s2f 979 t39 = 1.325d-1*t10*s3f*t13*t16 980 t40 = s3c(D1_GBB) 981 t41 = t17*t40 982 t42 = 1/taua**3 983 t43 = 1/t15**3 984 t44 = -1.0600000000000001d+0*s3f*t14*t43 985 t45 = 4.78125d-2*s1f*t4*t42*t5*t6+t44 986 t46 = 1/taub**3 987 t47 = 4.78125d-2*t10*t46*t6*s2f*t9+t44 988 t48 = 1/t1**3 989 t49 = -4.78125d-2*s1f*t4*t48*t5*t7 990 t50 = 1/rhoa**3 991 t51 = -4.78125d-2*t10*t11*t48*s2f*t9 992 t52 = 1/rhob**3 993 t53 = 1.0d+0*(-2.390625d-2*t31*t4*t5*t6*t7-4.78125d-2 994 + *gammaaa*s1f*t5*t6*t7+t35+t33)*wght 995 t54 = 4.78125d-2*gammaaa*t20*s1f*t5*t7 996 t55 = 2.390625d-2*t20*t31*t4*t5*t7 997 t56 = 1.0d+0*t17*t36*wght 998 t57 = 1.0d+0*(-2.390625d-2*t10*t11*t37*t6*t9-4.78125d-2 999 + *gammabb*t10*t11*t6*s2f+t41+t39)*wght 1000 t58 = 4.78125d-2*gammabb*t10*t11*t20*s2f 1001 t59 = 2.390625d-2*t10*t11*t20*t37*t9 1002 t60 = 1.0d+0*t45*wght 1003 t61 = -4.78125d-2*t20*s1f*t4*t42*t5 1004 t62 = -1.0600000000000001d+0*t14*t25*t43 1005 t63 = 2.65d-1*gammaaa*s3f*t13*t22*t43 1006 t64 = 1.0d+0*t47*wght 1007 t65 = -4.78125d-2*t10*t20*t46*s2f*t9 1008 t66 = -1.0600000000000001d+0*t14*t29*t43 1009 t67 = 2.65d-1*gammabb*s3f*t13*t27*t43 1010 t68 = -1.0600000000000001d+0*t14*t34*t43 1011 t69 = -2.65d-1*s3f*t13*t43*t5 1012 t70 = -1.0600000000000001d+0*t1*t14*t36*t43*wght 1013 t71 = -1.0600000000000001d+0*t14*t40*t43 1014 t72 = -2.65d-1*t10*s3f*t13*t43 1015 t73 = 1/t15**4 1016 t74 = 3.18d+0*s3f*t14*t73 1017 fnc(iq) = 1.0d+0*t1*t18*wght+fnc(iq) 1018 Amat(iq,D1_RA) = 1.0d+0*t1*t26*wght+t19+Amat(iq,D1_RA) 1019 Amat(iq,D1_RB) = 1.0d+0*t1*t30*wght+t19+Amat(iq,D1_RB) 1020 Cmat(iq,D1_GAA) = 1.0d+0*t1*(t32*t5*t6*t7+t35+t33)*wght 1021 + +Cmat(iq,D1_GAA) 1022 Cmat(iq,D1_GAB) = 1.0d+0*t1*t17*t36*wght+Cmat(iq,D1_GAB) 1023 Cmat(iq,D1_GBB) = 1.0d+0*t1*(t10*t11*t38*t6+t41+t39) 1024 + *wght+Cmat(iq,D1_GBB) 1025 Mmat(iq,D1_TA) = 1.0d+0*t1*t45*wght+Mmat(iq,D1_TA) 1026 Mmat(iq,D1_TB) = 1.0d+0*t1*t47*wght+Mmat(iq,D1_TB) 1027 Amat2(iq,D2_RA_RA) = 1.0d+0*t1*(-4.78125d-2*s1f*t4*t50 1028 + *t6*t7-2.390625d-2*s1a2(D2_RA_RA)*t4*t5*t6*t7 1029 + +4.78125d-2*t22*t23*t4*t6*t7+4.78125d-2*t20*t23*t4*t5 1030 + *t7-4.78125d-2*t20*t22*s1f*t4*t7+t51+2.65d-1*gammaaa 1031 + *s3f*t13*t16*t50+t49+1.6562500000000002d-2*s3f*t16*t4 1032 + /rhoa**4-2.65d-1*gammaaa*t13*t16*t22*t25+s3a2(D2_RA_RA 1033 + )*t17)*wght+2.0d+0*t26*wght+Amat2(iq,D2_RA_RA) 1034 Amat2(iq,D2_RA_RB) = 1.0d+0*t1*(-2.390625d-2*t11*t20*t27 1035 + *s2f*t9+2.390625d-2*t10*t11*t20*t28*t9+2.390625d-2*t20 1036 + *t23*t4*t5*t7-2.390625d-2*t20*t22*s1f*t4*t7+t51+t49 1037 + -1.325d-1*gammaaa*t13*t16*t22*t29-1.325d-1*gammabb*t13 1038 + *t16*t25*t27+1.6562500000000002d-2*gammaaa*gammabb*s3f 1039 + *t16*t22*t27+s3a2(D2_RA_RB)*t17)*wght+1.0d+0*t30*wght 1040 + +1.0d+0*t26*wght+Amat2(iq,D2_RA_RB) 1041 Amat2(iq,D2_RB_RB) = 1.0d+0*t1*(-2.390625d-2*t10*t11*t6 1042 + *s2a2(D2_RB_RB)*t9-4.78125d-2*t11*t52*t6*s2f*t9 1043 + -4.78125d-2*t11*t20*t27*s2f*t9+4.78125d-2*t11*t27*t28 1044 + *t6*t9+4.78125d-2*t10*t11*t20*t28*t9 1045 + +1.6562500000000002d-2*s3f*t16*t9/rhob**4+2.65d-1 1046 + *gammabb*s3f*t13*t16*t52+t51+t49-2.65d-1*gammabb*t13 1047 + *t16*t27*t29+s3a2(D2_RB_RB)*t17)*wght+2.0d+0*t30*wght 1048 + +Amat2(iq,D2_RB_RB) 1049 Cmat2(iq,D2_RA_GAA) = 1.0d+0*t1*(-2.390625d-2*s1c2 1050 + (D2_RA_GAA)*t4*t5*t6*t7-4.78125d-2*gammaaa*t23*t5*t6 1051 + *t7+2.390625d-2*t22*t31*t4*t6*t7+4.78125d-2*gammaaa 1052 + *t22*s1f*t6*t7+t55+t54-1.6562500000000002d-2*gammaaa 1053 + *s3f*t16*t50+1.325d-1*t13*t16*t25*t5-1.325d-1*gammaaa 1054 + *t13*t16*t22*t34-1.325d-1*s3f*t13*t16*t22+s3c2 1055 + (D2_RA_GAA)*t17)*wght+t53+Cmat2(iq,D2_RA_GAA) 1056 Cmat2(iq,D2_RA_GAB) = 1.0d+0*t1*(s3c2(D2_RA_GAB)*t17 1057 + -1.325d-1*gammaaa*t13*t16*t22*t36)*wght+t56+Cmat2(iq, 1058 + D2_RA_GAB) 1059 Cmat2(iq,D2_RA_GBB) = 1.0d+0*t1*(t59+t58-1.325d-1 1060 + *gammaaa*t13*t16*t22*t40+1.325d-1*t10*t13*t16*t25 1061 + -1.6562500000000002d-2*gammaaa*t10*s3f*t16*t22+s3c2 1062 + (D2_RA_GBB)*t17)*wght+t57+Cmat2(iq,D2_RA_GBB) 1063 Cmat2(iq,D2_RB_GAA) = 1.0d+0*t1*(t55+t54+1.325d-1*t13 1064 + *t16*t29*t5-1.6562500000000002d-2*gammabb*s3f*t16*t27 1065 + *t5-1.325d-1*gammabb*t13*t16*t27*t34+s3c2(D2_RB_GAA) 1066 + *t17)*wght+t53+Cmat2(iq,D2_RB_GAA) 1067 Cmat2(iq,D2_RB_GAB) = 1.0d+0*t1*(s3c2(D2_RB_GAB)*t17 1068 + -1.325d-1*gammabb*t13*t16*t27*t36)*wght+t56+Cmat2(iq, 1069 + D2_RB_GAB) 1070 Cmat2(iq,D2_RB_GBB) = 1.0d+0*t1*(-2.390625d-2*t10*t11*t6 1071 + *s2c2(D2_RB_GBB)*t9+2.390625d-2*t11*t27*t37*t6*t9 1072 + +4.78125d-2*gammabb*t11*t27*t6*s2f-4.78125d-2*gammabb 1073 + *t10*t11*t28*t6+t59+t58-1.6562500000000002d-2*gammabb 1074 + *s3f*t16*t52-1.325d-1*gammabb*t13*t16*t27*t40+1.325d-1 1075 + *t10*t13*t16*t29-1.325d-1*s3f*t13*t16*t27+s3c2 1076 + (D2_RB_GBB)*t17)*wght+t57+Cmat2(iq,D2_RB_GBB) 1077 Cmat2(iq,D2_GAA_GAA) = 1.0d+0*t1*((-2.390625d-2*s1c2 1078 + (D2_GAA_GAA)*t4-9.5625d-2*gammaaa*t31-4.78125d-2*s1f) 1079 + *t5*t6*t7+2.65d-1*t13*t16*t34*t5+1.6562500000000002d-2 1080 + *s3f*t16*t22+s3c2(D2_GAA_GAA)*t17)*wght+Cmat2(iq, 1081 + D2_GAA_GAA) 1082 Cmat2(iq,D2_GAA_GAB) = 1.0d+0*t1*(1.325d-1*t13*t16*t36 1083 + *t5+s3c2(D2_GAA_GAB)*t17)*wght+Cmat2(iq,D2_GAA_GAB) 1084 Cmat2(iq,D2_GAA_GBB) = 1.0d+0*t1*(1.325d-1*t13*t16*t40 1085 + *t5+1.6562500000000002d-2*t10*s3f*t16*t5+1.325d-1*t10 1086 + *t13*t16*t34+s3c2(D2_GAA_GBB)*t17)*wght+Cmat2(iq, 1087 + D2_GAA_GBB) 1088 Cmat2(iq,D2_GAB_GAB) = 1.0d+0*t1*s3c2(D2_GAB_GAB)*t17 1089 + *wght+Cmat2(iq,D2_GAB_GAB) 1090 Cmat2(iq,D2_GAB_GBB) = 1.325d-1*t1*t10*t13*t16*t36*wght 1091 + +1.0d+0*t1*s3c2(D2_GAB_GBB)*t17*wght+Cmat2(iq, 1092 + D2_GAB_GBB) 1093 Cmat2(iq,D2_GBB_GBB) = 1.0d+0*t1*(t10*t11*t6*( 1094 + -2.390625d-2*s2c2(D2_GBB_GBB)*t9-4.78125d-2*s2f 1095 + -9.5625d-2*gammabb*t37)+2.65d-1*t10*t13*t16*t40 1096 + +1.6562500000000002d-2*s3f*t16*t27+s3c2(D2_GBB_GBB) 1097 + *t17)*wght+Cmat2(iq,D2_GBB_GBB) 1098 Mmat2(iq,D2_RA_TA) = 1.0d+0*t1*(t63+t62+t61+4.78125d-2 1099 + *t23*t4*t42*t5*t6-4.78125d-2*t22*s1f*t4*t42*t6)*wght 1100 + +t60+Mmat2(iq,D2_RA_TA) 1101 Mmat2(iq,D2_RA_TB) = 1.0d+0*t1*(t65+t63+t62)*wght+t64 1102 + +Mmat2(iq,D2_RA_TB) 1103 Mmat2(iq,D2_RB_TA) = 1.0d+0*t1*(t67+t66+t61)*wght+t60 1104 + +Mmat2(iq,D2_RB_TA) 1105 Mmat2(iq,D2_RB_TB) = 1.0d+0*t1*(-4.78125d-2*t27*t46*t6 1106 + *s2f*t9+4.78125d-2*t10*t28*t46*t6*t9+t67+t66+t65)*wght 1107 + +t64+Mmat2(iq,D2_RB_TB) 1108 Mmat2(iq,D2_GAA_TA) = 1.0d+0*t1*(t69+t68-2*t32*t42*t5*t6 1109 + )*wght+Mmat2(iq,D2_GAA_TA) 1110 Mmat2(iq,D2_GAA_TB) = 1.0d+0*t1*(t69+t68)*wght+Mmat2(iq, 1111 + D2_GAA_TB) 1112 Mmat2(iq,D2_GAB_TA) = t70+Mmat2(iq,D2_GAB_TA) 1113 Mmat2(iq,D2_GAB_TB) = t70+Mmat2(iq,D2_GAB_TB) 1114 Mmat2(iq,D2_GBB_TA) = 1.0d+0*t1*(t72+t71)*wght+Mmat2(iq, 1115 + D2_GBB_TA) 1116 Mmat2(iq,D2_GBB_TB) = 1.0d+0*t1*(t72+t71-2*t10*t38*t46 1117 + *t6)*wght+Mmat2(iq,D2_GBB_TB) 1118 Mmat2(iq,D2_TA_TA) = 1.0d+0*t1*(t74-1.434375d-1*s1f*t4 1119 + *t5*t6/taua**4)*wght+Mmat2(iq,D2_TA_TA) 1120 Mmat2(iq,D2_TA_TB) = 3.18d+0*t1*s3f*t14*t73*wght+Mmat2 1121 + (iq,D2_TA_TB) 1122 Mmat2(iq,D2_TB_TB) = 1.0d+0*t1*(t74-1.434375d-1*t10*t6 1123 + *s2f*t9/taub**4)*wght+Mmat2(iq,D2_TB_TB) 1124 elseif (taua.gt.tol_rho.and.taub.le.tol_rho) then 1125 t1 = rhob+rhoa 1126 t2 = param(1) 1127 t3 = 4.0d-50*rhob 1128 sr(R_A) = 0.0d+0 1129 sr(R_B) = rhob 1130 sg(G_AA) = 0.0d+0 1131 sg(G_AB) = 0.0d+0 1132 sg(G_BB) = t3 1133 s1f = 0.0d0 1134 call dcopy(NCOL_AMAT,0.0d0,0,s1a,1) 1135 call dcopy(NCOL_AMAT2,0.0d0,0,s1a2,1) 1136 call dcopy(NCOL_CMAT,0.0d0,0,s1c,1) 1137 call dcopy(NCOL_CMAT2,0.0d0,0,s1c2,1) 1138 call nwxcm_c_mpbe_d2(t2,tol_rho,2,1,1.0d0,sr,sg,s1f,s1a, 1139 + s1a2,s1c,s1c2) 1140 t4 = s1f 1141 t5 = 1/t1 1142 sr(R_A) = rhoa 1143 sr(R_B) = 0.0d+0 1144 sg(G_AA) = gammaaa 1145 sg(G_AB) = 0.0d+0 1146 sg(G_BB) = 0.0d+0 1147 s2f = 0.0d0 1148 call dcopy(NCOL_AMAT,0.0d0,0,s2a,1) 1149 call dcopy(NCOL_AMAT2,0.0d0,0,s2a2,1) 1150 call dcopy(NCOL_CMAT,0.0d0,0,s2c,1) 1151 call dcopy(NCOL_CMAT2,0.0d0,0,s2c2,1) 1152 call nwxcm_c_mpbe_d2(t2,tol_rho,2,1,1.0d0,sr,sg,s2f,s2a, 1153 + s2a2,s2c,s2c2) 1154 t6 = s2f 1155 t7 = gammaaa**2 1156 t8 = 1/rhoa 1157 t9 = 1/taua**2 1158 sr(R_A) = rhoa 1159 sr(R_B) = rhob 1160 sg(G_AA) = gammaaa 1161 sg(G_AB) = 0 1162 sg(G_BB) = t3 1163 s3f = 0.0d0 1164 call dcopy(NCOL_AMAT,0.0d0,0,s3a,1) 1165 call dcopy(NCOL_AMAT2,0.0d0,0,s3a2,1) 1166 call dcopy(NCOL_CMAT,0.0d0,0,s3c,1) 1167 call dcopy(NCOL_CMAT2,0.0d0,0,s3c2,1) 1168 call nwxcm_c_mpbe_d2(t2,tol_rho,ipol,1,1.0d0,sr,sg,s3f, 1169 + s3a,s3a2,s3c,s3c2) 1170 t10 = s3f 1171 t11 = 1.25d-1*gammaaa*t8+5.0d-51 1172 t12 = t11**2 1173 t13 = taua+1.0d-50 1174 t14 = 1/t13**2 1175 t15 = 5.3d-1*t12*t14+1.0d+0 1176 t16 = -2.390625d-2*t5*s2f*t7*t8*t9-3.825d-1*rhob*s1f*t5 1177 + +s3f*t15 1178 t17 = 1.0d+0*t16*wght 1179 t18 = 1/t1**2 1180 t19 = 3.825d-1*rhob*t18*s1f 1181 t20 = 2.390625d-2*t18*s2f*t7*t8*t9 1182 t21 = 1/rhoa**2 1183 t22 = s2a(D1_RA) 1184 t23 = s3a(D1_RA) 1185 t24 = -2.390625d-2*t22*t5*t7*t8*t9+2.390625d-2*t21*t5 1186 + *s2f*t7*t9+t15*t23-1.325d-1*gammaaa*s3f*t11*t14*t21 1187 + +t20+t19 1188 t25 = s1a(D1_RB) 1189 t26 = s3a(D1_RB) 1190 t27 = -3.825d-1*s1f*t5-3.825d-1*rhob*t25*t5+t15*t26+t20 1191 + +t19 1192 t28 = s2c(D1_GAA) 1193 t29 = -2.390625d-2*t28*t7-4.78125d-2*gammaaa*s2f 1194 t30 = 1.325d-1*s3f*t11*t14*t8 1195 t31 = s3c(D1_GAA) 1196 t32 = t15*t31 1197 t33 = 1/taua**3 1198 t34 = 1/t13**3 1199 t35 = 4.78125d-2*t33*t5*s2f*t7*t8-1.0600000000000001d+0 1200 + *s3f*t12*t34 1201 t36 = 1/t1**3 1202 t37 = -7.65d-1*rhob*t36*s1f 1203 t38 = -4.78125d-2*t36*s2f*t7*t8*t9 1204 t39 = 1/rhoa**3 1205 t40 = 1.0d+0*(-2.390625d-2*t28*t5*t7*t8*t9-4.78125d-2 1206 + *gammaaa*t5*s2f*t8*t9+t32+t30)*wght 1207 t41 = 4.78125d-2*gammaaa*t18*s2f*t8*t9 1208 t42 = 2.390625d-2*t18*t28*t7*t8*t9 1209 t43 = 1.0d+0*t35*wght 1210 t44 = -4.78125d-2*t18*t33*s2f*t7*t8 1211 fnc(iq) = 1.0d+0*t1*t16*wght+fnc(iq) 1212 Amat(iq,D1_RA) = 1.0d+0*t1*t24*wght+t17+Amat(iq,D1_RA) 1213 Amat(iq,D1_RB) = 1.0d+0*t1*t27*wght+t17+Amat(iq,D1_RB) 1214 Cmat(iq,D1_GAA) = 1.0d+0*t1*(t29*t5*t8*t9+t32+t30)*wght 1215 + +Cmat(iq,D1_GAA) 1216 Cmat(iq,D1_GAB) = Cmat(iq,D1_GAB) 1217 Cmat(iq,D1_GBB) = Cmat(iq,D1_GBB) 1218 Mmat(iq,D1_TA) = 1.0d+0*t1*t35*wght+Mmat(iq,D1_TA) 1219 Mmat(iq,D1_TB) = Mmat(iq,D1_TB) 1220 Amat2(iq,D2_RA_RA) = 1.0d+0*t1*(-2.390625d-2*t5*s2a2 1221 + (D2_RA_RA)*t7*t8*t9+4.78125d-2*t18*t22*t7*t8*t9 1222 + -4.78125d-2*t39*t5*s2f*t7*t9-4.78125d-2*t18*t21*s2f*t7 1223 + *t9+4.78125d-2*t21*t22*t5*t7*t9+1.6562500000000002d-2 1224 + *s3f*t14*t7/rhoa**4+2.65d-1*gammaaa*s3f*t11*t14*t39 1225 + +t38+t37-2.65d-1*gammaaa*t11*t14*t21*t23+s3a2(D2_RA_RA 1226 + )*t15)*wght+2.0d+0*t24*wght+Amat2(iq,D2_RA_RA) 1227 Amat2(iq,D2_RA_RB) = 1.0d+0*t1*(2.390625d-2*t18*t22*t7 1228 + *t8*t9-2.390625d-2*t18*t21*s2f*t7*t9+3.825d-1*t18*s1f 1229 + +t38+t37-1.325d-1*gammaaa*t11*t14*t21*t26+3.825d-1 1230 + *rhob*t18*t25+s3a2(D2_RA_RB)*t15)*wght+1.0d+0*t27*wght 1231 + +1.0d+0*t24*wght+Amat2(iq,D2_RA_RB) 1232 Amat2(iq,D2_RB_RB) = 1.0d+0*t1*(-3.825d-1*rhob*s1a2 1233 + (D2_RB_RB)*t5-7.65d-1*t25*t5+7.65d-1*t18*s1f+t38+t37 1234 + +7.65d-1*rhob*t18*t25+s3a2(D2_RB_RB)*t15)*wght+2.0d+0 1235 + *t27*wght+Amat2(iq,D2_RB_RB) 1236 Cmat2(iq,D2_RA_GAA) = 1.0d+0*t1*(-2.390625d-2*t5*s2c2 1237 + (D2_RA_GAA)*t7*t8*t9-4.78125d-2*gammaaa*t22*t5*t8*t9 1238 + +2.390625d-2*t21*t28*t5*t7*t9+4.78125d-2*gammaaa*t21 1239 + *t5*s2f*t9+1.325d-1*t11*t14*t23*t8+t42+t41 1240 + -1.6562500000000002d-2*gammaaa*s3f*t14*t39-1.325d-1 1241 + *gammaaa*t11*t14*t21*t31-1.325d-1*s3f*t11*t14*t21+s3c2 1242 + (D2_RA_GAA)*t15)*wght+t40+Cmat2(iq,D2_RA_GAA) 1243 Cmat2(iq,D2_RA_GAB) = Cmat2(iq,D2_RA_GAB) 1244 Cmat2(iq,D2_RA_GBB) = Cmat2(iq,D2_RA_GBB) 1245 Cmat2(iq,D2_RB_GAA) = 1.0d+0*t1*(1.325d-1*t11*t14*t26*t8 1246 + +t42+t41+s3c2(D2_RB_GAA)*t15)*wght+t40+Cmat2(iq, 1247 + D2_RB_GAA) 1248 Cmat2(iq,D2_RB_GAB) = Cmat2(iq,D2_RB_GAB) 1249 Cmat2(iq,D2_RB_GBB) = Cmat2(iq,D2_RB_GBB) 1250 Cmat2(iq,D2_GAA_GAA) = 1.0d+0*t1*(t5*(-2.390625d-2*s2c2 1251 + (D2_GAA_GAA)*t7-4.78125d-2*s2f-9.5625d-2*gammaaa*t28) 1252 + *t8*t9+2.65d-1*t11*t14*t31*t8+1.6562500000000002d-2 1253 + *s3f*t14*t21+s3c2(D2_GAA_GAA)*t15)*wght+Cmat2(iq, 1254 + D2_GAA_GAA) 1255 Cmat2(iq,D2_GAA_GAB) = Cmat2(iq,D2_GAA_GAB) 1256 Cmat2(iq,D2_GAA_GBB) = Cmat2(iq,D2_GAA_GBB) 1257 Cmat2(iq,D2_GAB_GAB) = Cmat2(iq,D2_GAB_GAB) 1258 Cmat2(iq,D2_GAB_GBB) = Cmat2(iq,D2_GAB_GBB) 1259 Cmat2(iq,D2_GBB_GBB) = Cmat2(iq,D2_GBB_GBB) 1260 Mmat2(iq,D2_RA_TA) = 1.0d+0*t1*(4.78125d-2*t22*t33*t5*t7 1261 + *t8-4.78125d-2*t21*t33*t5*s2f*t7+t44 1262 + -1.0600000000000001d+0*t12*t23*t34+2.65d-1*gammaaa*s3f 1263 + *t11*t21*t34)*wght+t43+Mmat2(iq,D2_RA_TA) 1264 Mmat2(iq,D2_RA_TB) = Mmat2(iq,D2_RA_TB) 1265 Mmat2(iq,D2_RB_TA) = 1.0d+0*t1*(t44 1266 + -1.0600000000000001d+0*t12*t26*t34)*wght+t43+Mmat2(iq, 1267 + D2_RB_TA) 1268 Mmat2(iq,D2_RB_TB) = Mmat2(iq,D2_RB_TB) 1269 Mmat2(iq,D2_GAA_TA) = 1.0d+0*t1*(-2*t29*t33*t5*t8 1270 + -2.65d-1*s3f*t11*t34*t8-1.0600000000000001d+0*t12*t31 1271 + *t34)*wght+Mmat2(iq,D2_GAA_TA) 1272 Mmat2(iq,D2_GAA_TB) = Mmat2(iq,D2_GAA_TB) 1273 Mmat2(iq,D2_GAB_TA) = Mmat2(iq,D2_GAB_TA) 1274 Mmat2(iq,D2_GAB_TB) = Mmat2(iq,D2_GAB_TB) 1275 Mmat2(iq,D2_GBB_TA) = Mmat2(iq,D2_GBB_TA) 1276 Mmat2(iq,D2_GBB_TB) = Mmat2(iq,D2_GBB_TB) 1277 Mmat2(iq,D2_TA_TA) = 1.0d+0*t1*(3.18d+0*s3f*t12/t13**4 1278 + -1.434375d-1*t5*s2f*t7*t8/taua**4)*wght+Mmat2(iq, 1279 + D2_TA_TA) 1280 Mmat2(iq,D2_TA_TB) = Mmat2(iq,D2_TA_TB) 1281 Mmat2(iq,D2_TB_TB) = Mmat2(iq,D2_TB_TB) 1282 elseif (taua.le.tol_rho.and.taub.gt.tol_rho) then 1283 t1 = rhob+rhoa 1284 t2 = param(1) 1285 t3 = 4.0d-50*rhoa 1286 sr(R_A) = rhoa 1287 sr(R_B) = 0.0d+0 1288 sg(G_AA) = t3 1289 sg(G_AB) = 0.0d+0 1290 sg(G_BB) = 0.0d+0 1291 s1f = 0.0d0 1292 call dcopy(NCOL_AMAT,0.0d0,0,s1a,1) 1293 call dcopy(NCOL_AMAT2,0.0d0,0,s1a2,1) 1294 call dcopy(NCOL_CMAT,0.0d0,0,s1c,1) 1295 call dcopy(NCOL_CMAT2,0.0d0,0,s1c2,1) 1296 call nwxcm_c_mpbe_d2(t2,tol_rho,2,1,1.0d0,sr,sg,s1f,s1a, 1297 + s1a2,s1c,s1c2) 1298 t4 = s1f 1299 t5 = 1/t1 1300 sr(R_A) = 0.0d+0 1301 sr(R_B) = rhob 1302 sg(G_AA) = 0.0d+0 1303 sg(G_AB) = 0.0d+0 1304 sg(G_BB) = gammabb 1305 s2f = 0.0d0 1306 call dcopy(NCOL_AMAT,0.0d0,0,s2a,1) 1307 call dcopy(NCOL_AMAT2,0.0d0,0,s2a2,1) 1308 call dcopy(NCOL_CMAT,0.0d0,0,s2c,1) 1309 call dcopy(NCOL_CMAT2,0.0d0,0,s2c2,1) 1310 call nwxcm_c_mpbe_d2(t2,tol_rho,2,1,1.0d0,sr,sg,s2f,s2a, 1311 + s2a2,s2c,s2c2) 1312 t6 = s2f 1313 t7 = gammabb**2 1314 t8 = 1/rhob 1315 t9 = 1/taub**2 1316 sr(R_A) = rhoa 1317 sr(R_B) = rhob 1318 sg(G_AA) = t3 1319 sg(G_AB) = 0 1320 sg(G_BB) = gammabb 1321 s3f = 0.0d0 1322 call dcopy(NCOL_AMAT,0.0d0,0,s3a,1) 1323 call dcopy(NCOL_AMAT2,0.0d0,0,s3a2,1) 1324 call dcopy(NCOL_CMAT,0.0d0,0,s3c,1) 1325 call dcopy(NCOL_CMAT2,0.0d0,0,s3c2,1) 1326 call nwxcm_c_mpbe_d2(t2,tol_rho,ipol,1,1.0d0,sr,sg,s3f, 1327 + s3a,s3a2,s3c,s3c2) 1328 t10 = s3f 1329 t11 = 1.25d-1*gammabb*t8+5.0d-51 1330 t12 = t11**2 1331 t13 = taub+1.0d-50 1332 t14 = 1/t13**2 1333 t15 = 5.3d-1*t12*t14+1.0d+0 1334 t16 = -2.390625d-2*t5*s2f*t7*t8*t9-3.825d-1*rhoa*s1f*t5 1335 + +s3f*t15 1336 t17 = 1.0d+0*t16*wght 1337 t18 = 1/t1**2 1338 t19 = 3.825d-1*rhoa*t18*s1f 1339 t20 = s1a(D1_RA) 1340 t21 = 2.390625d-2*t18*s2f*t7*t8*t9 1341 t22 = s3a(D1_RA) 1342 t23 = -3.825d-1*s1f*t5-3.825d-1*rhoa*t20*t5+t15*t22+t21 1343 + +t19 1344 t24 = 1/rhob**2 1345 t25 = s2a(D1_RB) 1346 t26 = s3a(D1_RB) 1347 t27 = -2.390625d-2*t25*t5*t7*t8*t9+2.390625d-2*t24*t5 1348 + *s2f*t7*t9+t15*t26-1.325d-1*gammabb*s3f*t11*t14*t24 1349 + +t21+t19 1350 t28 = s2c(D1_GBB) 1351 t29 = -2.390625d-2*t28*t7-4.78125d-2*gammabb*s2f 1352 t30 = 1.325d-1*s3f*t11*t14*t8 1353 t31 = s3c(D1_GBB) 1354 t32 = t15*t31 1355 t33 = 1/taub**3 1356 t34 = 1/t13**3 1357 t35 = 4.78125d-2*t33*t5*s2f*t7*t8-1.0600000000000001d+0 1358 + *s3f*t12*t34 1359 t36 = 1/t1**3 1360 t37 = -7.65d-1*rhoa*t36*s1f 1361 t38 = -4.78125d-2*t36*s2f*t7*t8*t9 1362 t39 = 1/rhob**3 1363 t40 = 1.0d+0*(-2.390625d-2*t28*t5*t7*t8*t9-4.78125d-2 1364 + *gammabb*t5*s2f*t8*t9+t32+t30)*wght 1365 t41 = 4.78125d-2*gammabb*t18*s2f*t8*t9 1366 t42 = 2.390625d-2*t18*t28*t7*t8*t9 1367 t43 = 1.0d+0*t35*wght 1368 t44 = -4.78125d-2*t18*t33*s2f*t7*t8 1369 fnc(iq) = 1.0d+0*t1*t16*wght+fnc(iq) 1370 Amat(iq,D1_RA) = 1.0d+0*t1*t23*wght+t17+Amat(iq,D1_RA) 1371 Amat(iq,D1_RB) = 1.0d+0*t1*t27*wght+t17+Amat(iq,D1_RB) 1372 Cmat(iq,D1_GAA) = Cmat(iq,D1_GAA) 1373 Cmat(iq,D1_GAB) = Cmat(iq,D1_GAB) 1374 Cmat(iq,D1_GBB) = 1.0d+0*t1*(t29*t5*t8*t9+t32+t30)*wght 1375 + +Cmat(iq,D1_GBB) 1376 Mmat(iq,D1_TA) = Mmat(iq,D1_TA) 1377 Mmat(iq,D1_TB) = 1.0d+0*t1*t35*wght+Mmat(iq,D1_TB) 1378 Amat2(iq,D2_RA_RA) = 1.0d+0*t1*(-3.825d-1*rhoa*s1a2 1379 + (D2_RA_RA)*t5-7.65d-1*t20*t5+7.65d-1*t18*s1f+t38+t37 1380 + +7.65d-1*rhoa*t18*t20+s3a2(D2_RA_RA)*t15)*wght+2.0d+0 1381 + *t23*wght+Amat2(iq,D2_RA_RA) 1382 Amat2(iq,D2_RA_RB) = 1.0d+0*t1*(2.390625d-2*t18*t25*t7 1383 + *t8*t9-2.390625d-2*t18*t24*s2f*t7*t9+3.825d-1*t18*s1f 1384 + +t38+t37-1.325d-1*gammabb*t11*t14*t22*t24+3.825d-1 1385 + *rhoa*t18*t20+s3a2(D2_RA_RB)*t15)*wght+1.0d+0*t27*wght 1386 + +1.0d+0*t23*wght+Amat2(iq,D2_RA_RB) 1387 Amat2(iq,D2_RB_RB) = 1.0d+0*t1*(-2.390625d-2*t5*s2a2 1388 + (D2_RB_RB)*t7*t8*t9+4.78125d-2*t18*t25*t7*t8*t9 1389 + -4.78125d-2*t39*t5*s2f*t7*t9-4.78125d-2*t18*t24*s2f*t7 1390 + *t9+4.78125d-2*t24*t25*t5*t7*t9+1.6562500000000002d-2 1391 + *s3f*t14*t7/rhob**4+2.65d-1*gammabb*s3f*t11*t14*t39 1392 + +t38+t37-2.65d-1*gammabb*t11*t14*t24*t26+s3a2(D2_RB_RB 1393 + )*t15)*wght+2.0d+0*t27*wght+Amat2(iq,D2_RB_RB) 1394 Cmat2(iq,D2_RA_GAA) = Cmat2(iq,D2_RA_GAA) 1395 Cmat2(iq,D2_RA_GAB) = Cmat2(iq,D2_RA_GAB) 1396 Cmat2(iq,D2_RA_GBB) = 1.0d+0*t1*(1.325d-1*t11*t14*t22*t8 1397 + +t42+t41+s3c2(D2_RA_GBB)*t15)*wght+t40+Cmat2(iq, 1398 + D2_RA_GBB) 1399 Cmat2(iq,D2_RB_GAA) = Cmat2(iq,D2_RB_GAA) 1400 Cmat2(iq,D2_RB_GAB) = Cmat2(iq,D2_RB_GAB) 1401 Cmat2(iq,D2_RB_GBB) = 1.0d+0*t1*(-2.390625d-2*t5*s2c2 1402 + (D2_RB_GBB)*t7*t8*t9-4.78125d-2*gammabb*t25*t5*t8*t9 1403 + +2.390625d-2*t24*t28*t5*t7*t9+4.78125d-2*gammabb*t24 1404 + *t5*s2f*t9+1.325d-1*t11*t14*t26*t8+t42+t41 1405 + -1.6562500000000002d-2*gammabb*s3f*t14*t39-1.325d-1 1406 + *gammabb*t11*t14*t24*t31-1.325d-1*s3f*t11*t14*t24+s3c2 1407 + (D2_RB_GBB)*t15)*wght+t40+Cmat2(iq,D2_RB_GBB) 1408 Cmat2(iq,D2_GAA_GAA) = Cmat2(iq,D2_GAA_GAA) 1409 Cmat2(iq,D2_GAA_GAB) = Cmat2(iq,D2_GAA_GAB) 1410 Cmat2(iq,D2_GAA_GBB) = Cmat2(iq,D2_GAA_GBB) 1411 Cmat2(iq,D2_GAB_GAB) = Cmat2(iq,D2_GAB_GAB) 1412 Cmat2(iq,D2_GAB_GBB) = Cmat2(iq,D2_GAB_GBB) 1413 Cmat2(iq,D2_GBB_GBB) = 1.0d+0*t1*(t5*(-2.390625d-2*s2c2 1414 + (D2_GBB_GBB)*t7-4.78125d-2*s2f-9.5625d-2*gammabb*t28) 1415 + *t8*t9+2.65d-1*t11*t14*t31*t8+1.6562500000000002d-2 1416 + *s3f*t14*t24+s3c2(D2_GBB_GBB)*t15)*wght+Cmat2(iq, 1417 + D2_GBB_GBB) 1418 Mmat2(iq,D2_RA_TA) = Mmat2(iq,D2_RA_TA) 1419 Mmat2(iq,D2_RA_TB) = 1.0d+0*t1*(t44 1420 + -1.0600000000000001d+0*t12*t22*t34)*wght+t43+Mmat2(iq, 1421 + D2_RA_TB) 1422 Mmat2(iq,D2_RB_TA) = Mmat2(iq,D2_RB_TA) 1423 Mmat2(iq,D2_RB_TB) = 1.0d+0*t1*(4.78125d-2*t25*t33*t5*t7 1424 + *t8-4.78125d-2*t24*t33*t5*s2f*t7+t44 1425 + -1.0600000000000001d+0*t12*t26*t34+2.65d-1*gammabb*s3f 1426 + *t11*t24*t34)*wght+t43+Mmat2(iq,D2_RB_TB) 1427 Mmat2(iq,D2_GAA_TA) = Mmat2(iq,D2_GAA_TA) 1428 Mmat2(iq,D2_GAA_TB) = Mmat2(iq,D2_GAA_TB) 1429 Mmat2(iq,D2_GAB_TA) = Mmat2(iq,D2_GAB_TA) 1430 Mmat2(iq,D2_GAB_TB) = Mmat2(iq,D2_GAB_TB) 1431 Mmat2(iq,D2_GBB_TA) = Mmat2(iq,D2_GBB_TA) 1432 Mmat2(iq,D2_GBB_TB) = 1.0d+0*t1*(-2*t29*t33*t5*t8 1433 + -2.65d-1*s3f*t11*t34*t8-1.0600000000000001d+0*t12*t31 1434 + *t34)*wght+Mmat2(iq,D2_GBB_TB) 1435 Mmat2(iq,D2_TA_TA) = Mmat2(iq,D2_TA_TA) 1436 Mmat2(iq,D2_TA_TB) = Mmat2(iq,D2_TA_TB) 1437 Mmat2(iq,D2_TB_TB) = 1.0d+0*t1*(3.18d+0*s3f*t12/t13**4 1438 + -1.434375d-1*t5*s2f*t7*t8/taub**4)*wght+Mmat2(iq, 1439 + D2_TB_TB) 1440 else 1441 t1 = rhob+rhoa 1442 t2 = param(1) 1443 t3 = 4.0d-50*rhoa 1444 t4 = 4.0d-50*rhob 1445 sr(R_A) = rhoa 1446 sr(R_B) = rhob 1447 sg(G_AA) = t3 1448 sg(G_AB) = 0 1449 sg(G_BB) = t4 1450 s1f = 0.0d0 1451 call dcopy(NCOL_AMAT,0.0d0,0,s1a,1) 1452 call dcopy(NCOL_AMAT2,0.0d0,0,s1a2,1) 1453 call dcopy(NCOL_CMAT,0.0d0,0,s1c,1) 1454 call dcopy(NCOL_CMAT2,0.0d0,0,s1c2,1) 1455 call nwxcm_c_mpbe_d2(t2,tol_rho,ipol,1,1.0d0,sr,sg,s1f, 1456 + s1a,s1a2,s1c,s1c2) 1457 t5 = s1f 1458 sr(R_A) = rhoa 1459 sr(R_B) = 0.0d+0 1460 sg(G_AA) = t3 1461 sg(G_AB) = 0.0d+0 1462 sg(G_BB) = 0.0d+0 1463 s2f = 0.0d0 1464 call dcopy(NCOL_AMAT,0.0d0,0,s2a,1) 1465 call dcopy(NCOL_AMAT2,0.0d0,0,s2a2,1) 1466 call dcopy(NCOL_CMAT,0.0d0,0,s2c,1) 1467 call dcopy(NCOL_CMAT2,0.0d0,0,s2c2,1) 1468 call nwxcm_c_mpbe_d2(t2,tol_rho,2,1,1.0d0,sr,sg,s2f,s2a, 1469 + s2a2,s2c,s2c2) 1470 t6 = s2f 1471 t7 = 1/t1 1472 sr(R_A) = 0.0d+0 1473 sr(R_B) = rhob 1474 sg(G_AA) = 0.0d+0 1475 sg(G_AB) = 0.0d+0 1476 sg(G_BB) = t4 1477 s3f = 0.0d0 1478 call dcopy(NCOL_AMAT,0.0d0,0,s3a,1) 1479 call dcopy(NCOL_AMAT2,0.0d0,0,s3a2,1) 1480 call dcopy(NCOL_CMAT,0.0d0,0,s3c,1) 1481 call dcopy(NCOL_CMAT2,0.0d0,0,s3c2,1) 1482 call nwxcm_c_mpbe_d2(t2,tol_rho,2,1,1.0d0,sr,sg,s3f,s3a, 1483 + s3a2,s3c,s3c2) 1484 t8 = s3f 1485 t9 = -3.825d-1*rhob*t7*s3f-3.825d-1*rhoa*s2f*t7 1486 + +1.1325d+0*s1f 1487 t10 = 1/t1**2 1488 t11 = 3.825d-1*rhoa*t10*s2f 1489 t12 = 3.825d-1*rhob*t10*s3f 1490 t13 = s2a(D1_RA) 1491 t14 = -3.825d-1*s2f*t7-3.825d-1*rhoa*t13*t7+1.1325d+0 1492 + *s1a(D1_RA)+t12+t11 1493 t15 = 1.0d+0*t9*wght 1494 t16 = s3a(D1_RB) 1495 t17 = -3.825d-1*t7*s3f-3.825d-1*rhob*t16*t7+1.1325d+0 1496 + *s1a(D1_RB)+t12+t11 1497 t18 = 1/t1**3 1498 t19 = -7.65d-1*rhoa*t18*s2f 1499 t20 = -7.65d-1*rhob*t18*s3f 1500 fnc(iq) = 1.0d+0*t1*t9*wght+fnc(iq) 1501 Amat(iq,D1_RA) = 1.0d+0*t1*t14*wght+t15+Amat(iq,D1_RA) 1502 Amat(iq,D1_RB) = 1.0d+0*t1*t17*wght+t15+Amat(iq,D1_RB) 1503 Cmat(iq,D1_GAA) = Cmat(iq,D1_GAA) 1504 Cmat(iq,D1_GAB) = Cmat(iq,D1_GAB) 1505 Cmat(iq,D1_GBB) = Cmat(iq,D1_GBB) 1506 Mmat(iq,D1_TA) = Mmat(iq,D1_TA) 1507 Mmat(iq,D1_TB) = Mmat(iq,D1_TB) 1508 Amat2(iq,D2_RA_RA) = 1.0d+0*t1*(-3.825d-1*rhoa*s2a2 1509 + (D2_RA_RA)*t7-7.65d-1*t13*t7+7.65d-1*t10*s2f+1.1325d+0 1510 + *s1a2(D2_RA_RA)+t20+t19+7.65d-1*rhoa*t10*t13)*wght 1511 + +2.0d+0*t14*wght+Amat2(iq,D2_RA_RA) 1512 Amat2(iq,D2_RA_RB) = 1.0d+0*t1*(3.825d-1*t10*s3f 1513 + +3.825d-1*t10*s2f+1.1325d+0*s1a2(D2_RA_RB)+t20+t19 1514 + +3.825d-1*rhob*t10*t16+3.825d-1*rhoa*t10*t13)*wght 1515 + +1.0d+0*t17*wght+1.0d+0*t14*wght+Amat2(iq,D2_RA_RB) 1516 Amat2(iq,D2_RB_RB) = 1.0d+0*t1*(-3.825d-1*rhob*t7*s3a2 1517 + (D2_RB_RB)+7.65d-1*t10*s3f-7.65d-1*t16*t7+1.1325d+0 1518 + *s1a2(D2_RB_RB)+t20+t19+7.65d-1*rhob*t10*t16)*wght 1519 + +2.0d+0*t17*wght+Amat2(iq,D2_RB_RB) 1520 Cmat2(iq,D2_RA_GAA) = Cmat2(iq,D2_RA_GAA) 1521 Cmat2(iq,D2_RA_GAB) = Cmat2(iq,D2_RA_GAB) 1522 Cmat2(iq,D2_RA_GBB) = Cmat2(iq,D2_RA_GBB) 1523 Cmat2(iq,D2_RB_GAA) = Cmat2(iq,D2_RB_GAA) 1524 Cmat2(iq,D2_RB_GAB) = Cmat2(iq,D2_RB_GAB) 1525 Cmat2(iq,D2_RB_GBB) = Cmat2(iq,D2_RB_GBB) 1526 Cmat2(iq,D2_GAA_GAA) = Cmat2(iq,D2_GAA_GAA) 1527 Cmat2(iq,D2_GAA_GAB) = Cmat2(iq,D2_GAA_GAB) 1528 Cmat2(iq,D2_GAA_GBB) = Cmat2(iq,D2_GAA_GBB) 1529 Cmat2(iq,D2_GAB_GAB) = Cmat2(iq,D2_GAB_GAB) 1530 Cmat2(iq,D2_GAB_GBB) = Cmat2(iq,D2_GAB_GBB) 1531 Cmat2(iq,D2_GBB_GBB) = Cmat2(iq,D2_GBB_GBB) 1532 Mmat2(iq,D2_RA_TA) = Mmat2(iq,D2_RA_TA) 1533 Mmat2(iq,D2_RA_TB) = Mmat2(iq,D2_RA_TB) 1534 Mmat2(iq,D2_RB_TA) = Mmat2(iq,D2_RB_TA) 1535 Mmat2(iq,D2_RB_TB) = Mmat2(iq,D2_RB_TB) 1536 Mmat2(iq,D2_GAA_TA) = Mmat2(iq,D2_GAA_TA) 1537 Mmat2(iq,D2_GAA_TB) = Mmat2(iq,D2_GAA_TB) 1538 Mmat2(iq,D2_GAB_TA) = Mmat2(iq,D2_GAB_TA) 1539 Mmat2(iq,D2_GAB_TB) = Mmat2(iq,D2_GAB_TB) 1540 Mmat2(iq,D2_GBB_TA) = Mmat2(iq,D2_GBB_TA) 1541 Mmat2(iq,D2_GBB_TB) = Mmat2(iq,D2_GBB_TB) 1542 Mmat2(iq,D2_TA_TA) = Mmat2(iq,D2_TA_TA) 1543 Mmat2(iq,D2_TA_TB) = Mmat2(iq,D2_TA_TB) 1544 Mmat2(iq,D2_TB_TB) = Mmat2(iq,D2_TB_TB) 1545 endif 1546 elseif (rhoa.gt.tol_rho.and.rhob.le.tol_rho) then 1547 if (taua.gt.tol_rho.and.taub.gt.tol_rho) then 1548 fnc(iq) = fnc(iq) 1549 Amat(iq,D1_RA) = Amat(iq,D1_RA) 1550 Cmat(iq,D1_GAA) = Cmat(iq,D1_GAA) 1551 Mmat(iq,D1_TA) = Mmat(iq,D1_TA) 1552 Mmat(iq,D1_TB) = Mmat(iq,D1_TB) 1553 Amat2(iq,D2_RA_RA) = Amat2(iq,D2_RA_RA) 1554 Cmat2(iq,D2_RA_GAA) = Cmat2(iq,D2_RA_GAA) 1555 Cmat2(iq,D2_GAA_GAA) = Cmat2(iq,D2_GAA_GAA) 1556 Mmat2(iq,D2_RA_TA) = Mmat2(iq,D2_RA_TA) 1557 Mmat2(iq,D2_RA_TB) = Mmat2(iq,D2_RA_TB) 1558 Mmat2(iq,D2_GAA_TA) = Mmat2(iq,D2_GAA_TA) 1559 Mmat2(iq,D2_GAA_TB) = Mmat2(iq,D2_GAA_TB) 1560 Mmat2(iq,D2_TA_TA) = Mmat2(iq,D2_TA_TA) 1561 Mmat2(iq,D2_TA_TB) = Mmat2(iq,D2_TA_TB) 1562 Mmat2(iq,D2_TB_TB) = Mmat2(iq,D2_TB_TB) 1563 elseif (taua.gt.tol_rho.and.taub.le.tol_rho) then 1564 fnc(iq) = fnc(iq) 1565 Amat(iq,D1_RA) = Amat(iq,D1_RA) 1566 Cmat(iq,D1_GAA) = Cmat(iq,D1_GAA) 1567 Mmat(iq,D1_TA) = Mmat(iq,D1_TA) 1568 Mmat(iq,D1_TB) = Mmat(iq,D1_TB) 1569 Amat2(iq,D2_RA_RA) = Amat2(iq,D2_RA_RA) 1570 Cmat2(iq,D2_RA_GAA) = Cmat2(iq,D2_RA_GAA) 1571 Cmat2(iq,D2_GAA_GAA) = Cmat2(iq,D2_GAA_GAA) 1572 Mmat2(iq,D2_RA_TA) = Mmat2(iq,D2_RA_TA) 1573 Mmat2(iq,D2_RA_TB) = Mmat2(iq,D2_RA_TB) 1574 Mmat2(iq,D2_GAA_TA) = Mmat2(iq,D2_GAA_TA) 1575 Mmat2(iq,D2_GAA_TB) = Mmat2(iq,D2_GAA_TB) 1576 Mmat2(iq,D2_TA_TA) = Mmat2(iq,D2_TA_TA) 1577 Mmat2(iq,D2_TA_TB) = Mmat2(iq,D2_TA_TB) 1578 Mmat2(iq,D2_TB_TB) = Mmat2(iq,D2_TB_TB) 1579 elseif (taua.le.tol_rho.and.taub.gt.tol_rho) then 1580 fnc(iq) = fnc(iq) 1581 Amat(iq,D1_RA) = Amat(iq,D1_RA) 1582 Cmat(iq,D1_GAA) = Cmat(iq,D1_GAA) 1583 Mmat(iq,D1_TA) = Mmat(iq,D1_TA) 1584 Mmat(iq,D1_TB) = Mmat(iq,D1_TB) 1585 Amat2(iq,D2_RA_RA) = Amat2(iq,D2_RA_RA) 1586 Cmat2(iq,D2_RA_GAA) = Cmat2(iq,D2_RA_GAA) 1587 Cmat2(iq,D2_GAA_GAA) = Cmat2(iq,D2_GAA_GAA) 1588 Mmat2(iq,D2_RA_TA) = Mmat2(iq,D2_RA_TA) 1589 Mmat2(iq,D2_RA_TB) = Mmat2(iq,D2_RA_TB) 1590 Mmat2(iq,D2_GAA_TA) = Mmat2(iq,D2_GAA_TA) 1591 Mmat2(iq,D2_GAA_TB) = Mmat2(iq,D2_GAA_TB) 1592 Mmat2(iq,D2_TA_TA) = Mmat2(iq,D2_TA_TA) 1593 Mmat2(iq,D2_TA_TB) = Mmat2(iq,D2_TA_TB) 1594 Mmat2(iq,D2_TB_TB) = Mmat2(iq,D2_TB_TB) 1595 else 1596 fnc(iq) = fnc(iq) 1597 Amat(iq,D1_RA) = Amat(iq,D1_RA) 1598 Cmat(iq,D1_GAA) = Cmat(iq,D1_GAA) 1599 Mmat(iq,D1_TA) = Mmat(iq,D1_TA) 1600 Mmat(iq,D1_TB) = Mmat(iq,D1_TB) 1601 Amat2(iq,D2_RA_RA) = Amat2(iq,D2_RA_RA) 1602 Cmat2(iq,D2_RA_GAA) = Cmat2(iq,D2_RA_GAA) 1603 Cmat2(iq,D2_GAA_GAA) = Cmat2(iq,D2_GAA_GAA) 1604 Mmat2(iq,D2_RA_TA) = Mmat2(iq,D2_RA_TA) 1605 Mmat2(iq,D2_RA_TB) = Mmat2(iq,D2_RA_TB) 1606 Mmat2(iq,D2_GAA_TA) = Mmat2(iq,D2_GAA_TA) 1607 Mmat2(iq,D2_GAA_TB) = Mmat2(iq,D2_GAA_TB) 1608 Mmat2(iq,D2_TA_TA) = Mmat2(iq,D2_TA_TA) 1609 Mmat2(iq,D2_TA_TB) = Mmat2(iq,D2_TA_TB) 1610 Mmat2(iq,D2_TB_TB) = Mmat2(iq,D2_TB_TB) 1611 endif 1612 elseif (rhoa.le.tol_rho.and.rhob.gt.tol_rho) then 1613 if (taua.gt.tol_rho.and.taub.gt.tol_rho) then 1614 fnc(iq) = fnc(iq) 1615 Amat(iq,D1_RB) = Amat(iq,D1_RB) 1616 Cmat(iq,D1_GBB) = Cmat(iq,D1_GBB) 1617 Mmat(iq,D1_TB) = Mmat(iq,D1_TB) 1618 Mmat(iq,D1_TA) = Mmat(iq,D1_TA) 1619 Amat2(iq,D2_RB_RB) = Amat2(iq,D2_RB_RB) 1620 Cmat2(iq,D2_RB_GBB) = Cmat2(iq,D2_RB_GBB) 1621 Cmat2(iq,D2_GBB_GBB) = Cmat2(iq,D2_GBB_GBB) 1622 Mmat2(iq,D2_RB_TA) = Mmat2(iq,D2_RB_TA) 1623 Mmat2(iq,D2_RB_TB) = Mmat2(iq,D2_RB_TB) 1624 Mmat2(iq,D2_GBB_TA) = Mmat2(iq,D2_GBB_TA) 1625 Mmat2(iq,D2_GBB_TB) = Mmat2(iq,D2_GBB_TB) 1626 Mmat2(iq,D2_TA_TA) = Mmat2(iq,D2_TA_TA) 1627 Mmat2(iq,D2_TA_TB) = Mmat2(iq,D2_TA_TB) 1628 Mmat2(iq,D2_TB_TB) = Mmat2(iq,D2_TB_TB) 1629 elseif (taua.gt.tol_rho.and.taub.le.tol_rho) then 1630 fnc(iq) = fnc(iq) 1631 Amat(iq,D1_RB) = Amat(iq,D1_RB) 1632 Cmat(iq,D1_GBB) = Cmat(iq,D1_GBB) 1633 Mmat(iq,D1_TB) = Mmat(iq,D1_TB) 1634 Mmat(iq,D1_TA) = Mmat(iq,D1_TA) 1635 Amat2(iq,D2_RB_RB) = Amat2(iq,D2_RB_RB) 1636 Cmat2(iq,D2_RB_GBB) = Cmat2(iq,D2_RB_GBB) 1637 Cmat2(iq,D2_GBB_GBB) = Cmat2(iq,D2_GBB_GBB) 1638 Mmat2(iq,D2_RB_TA) = Mmat2(iq,D2_RB_TA) 1639 Mmat2(iq,D2_RB_TB) = Mmat2(iq,D2_RB_TB) 1640 Mmat2(iq,D2_GBB_TA) = Mmat2(iq,D2_GBB_TA) 1641 Mmat2(iq,D2_GBB_TB) = Mmat2(iq,D2_GBB_TB) 1642 Mmat2(iq,D2_TA_TA) = Mmat2(iq,D2_TA_TA) 1643 Mmat2(iq,D2_TA_TB) = Mmat2(iq,D2_TA_TB) 1644 Mmat2(iq,D2_TB_TB) = Mmat2(iq,D2_TB_TB) 1645 elseif (taua.le.tol_rho.and.taub.gt.tol_rho) then 1646 fnc(iq) = fnc(iq) 1647 Amat(iq,D1_RB) = Amat(iq,D1_RB) 1648 Cmat(iq,D1_GBB) = Cmat(iq,D1_GBB) 1649 Mmat(iq,D1_TB) = Mmat(iq,D1_TB) 1650 Mmat(iq,D1_TA) = Mmat(iq,D1_TA) 1651 Amat2(iq,D2_RB_RB) = Amat2(iq,D2_RB_RB) 1652 Cmat2(iq,D2_RB_GBB) = Cmat2(iq,D2_RB_GBB) 1653 Cmat2(iq,D2_GBB_GBB) = Cmat2(iq,D2_GBB_GBB) 1654 Mmat2(iq,D2_RB_TA) = Mmat2(iq,D2_RB_TA) 1655 Mmat2(iq,D2_RB_TB) = Mmat2(iq,D2_RB_TB) 1656 Mmat2(iq,D2_GBB_TA) = Mmat2(iq,D2_GBB_TA) 1657 Mmat2(iq,D2_GBB_TB) = Mmat2(iq,D2_GBB_TB) 1658 Mmat2(iq,D2_TA_TA) = Mmat2(iq,D2_TA_TA) 1659 Mmat2(iq,D2_TA_TB) = Mmat2(iq,D2_TA_TB) 1660 Mmat2(iq,D2_TB_TB) = Mmat2(iq,D2_TB_TB) 1661 else 1662 fnc(iq) = fnc(iq) 1663 Amat(iq,D1_RB) = Amat(iq,D1_RB) 1664 Cmat(iq,D1_GBB) = Cmat(iq,D1_GBB) 1665 Mmat(iq,D1_TB) = Mmat(iq,D1_TB) 1666 Mmat(iq,D1_TA) = Mmat(iq,D1_TA) 1667 Amat2(iq,D2_RB_RB) = Amat2(iq,D2_RB_RB) 1668 Cmat2(iq,D2_RB_GBB) = Cmat2(iq,D2_RB_GBB) 1669 Cmat2(iq,D2_GBB_GBB) = Cmat2(iq,D2_GBB_GBB) 1670 Mmat2(iq,D2_RB_TA) = Mmat2(iq,D2_RB_TA) 1671 Mmat2(iq,D2_RB_TB) = Mmat2(iq,D2_RB_TB) 1672 Mmat2(iq,D2_GBB_TA) = Mmat2(iq,D2_GBB_TA) 1673 Mmat2(iq,D2_GBB_TB) = Mmat2(iq,D2_GBB_TB) 1674 Mmat2(iq,D2_TA_TA) = Mmat2(iq,D2_TA_TA) 1675 Mmat2(iq,D2_TA_TB) = Mmat2(iq,D2_TA_TB) 1676 Mmat2(iq,D2_TB_TB) = Mmat2(iq,D2_TB_TB) 1677 endif 1678 endif ! rhoa.gt.tol_rho.and.rhob.gt.tol_rho 1679 endif ! ipol.eq.1 1680 enddo ! iq 1681 end subroutine nwxcm_c_pkzb99_d2 1682C> 1683C> \brief Evaluate the nwxcm_c_pkzb99 functional [1] 1684C> 1685C> \f{eqnarray*}{ 1686C> {\it t_1} &=& \rho_\beta+\rho_\alpha\\\\ 1687C> {\it t_2} &=& {\it param}\left(1\right)\\\\ 1688C> {\it t_3} &=& {{1}\over{\rho_\alpha}}\\\\ 1689C> {\it t_4} &=& {{1}\over{{\it t_1}}}\\\\ 1690C> {\it t_5} &=& {{1}\over{\rho_\beta}}\\\\ 1691C> f &=& 1.0\,{\it t_1}\,\left({\it nwxc\_c\_mpbe}\left({\it t_2} 1692C> , \rho_\alpha , \rho_\beta , \sigma_{\alpha\alpha} , 1693C> \sigma_{\alpha\beta} , \sigma_{\beta\beta}\right)\, 1694C> \left({{0.53\,\left(0.125\,{\it t_5}\,\sigma_{\beta\beta} 1695C> +0.125\,{\it t_3}\,\sigma_{\alpha\alpha}\right)^2}\over{ 1696C> \left(\tau_\beta+\tau_\alpha\right)^2}}+1.0\right) 1697C> -{{0.02390625\,{\it nwxc\_c\_mpbe}\left({\it t_2} , 0.0 1698C> , \rho_\beta , 0.0 , 0.0 , \sigma_{\beta\beta}\right)\,{ 1699C> \it t_5}\,{\it t_4}\,\sigma_{\beta\beta}^2}\over{\tau_\beta^2}} 1700C> -{{0.02390625\,{\it nwxc\_c\_mpbe}\left({\it t_2} 1701C> , \rho_\alpha , 0.0 , \sigma_{\alpha\alpha} , 0.0 , 0.0\right) 1702C> \,{\it t_3}\,{\it t_4}\,\sigma_{\alpha\alpha}^2} 1703C> \over{\tau_\alpha^2}}\right)\\\\ 1704C> g &=& 0\\\\ 1705C> G &=& 0.0\\\\ 1706C> \f} 1707C> 1708C> Code generated with Maxima 5.34.0 [2,3] 1709C> driven by autoxc-Ds [4,5,6]. 1710C> 1711C> ### References ### 1712C> 1713C> [1] JP Perdew, S Kurth, A Zupan, P Blaha, Phys.Rev.Lett. 82 1714C> , 2544 (1999) , DOI: 1715C> <a href="https://doi.org/10.1103/PhysRevLett.82.2544 "> 1716C> 10.1103/PhysRevLett.82.2544 </a> 1717C> 1718C> [2] Maxima, a computer algebra system, 1719C> <a href="http://maxima.sourceforge.net/"> 1720C> http://maxima.sourceforge.net/</a> 1721C> 1722C> [3] CLISP 2.49 (2010-07-07) 1723C> 1724C> [4] autoxc-Ds, revision 27701 2015-10-10 1725C> 1726C> [5] rewrap.py revision 27697 2015-10-10 1727C> 1728C> [6] call_subroutine.py revision 27339 2015-08-13 1729C> 1730 subroutine nwxcm_c_pkzb99_d3(param,tol_rho,ipol,nq,wght, rho, 1731 + rgamma,tau,fnc,Amat,Amat2,Amat3, Cmat,Cmat2,Cmat3,Mmat,Mmat2, 1732 + Mmat3) 1733c $Id: $ 1734#ifdef NWXC_QUAD_PREC 1735 implicit real(kind=selected_real_kind(30))(a-h,o-z),integer(i-n) 1736 integer, parameter :: rk=selected_real_kind(30) 1737#else 1738 implicit real(kind=selected_real_kind(15))(a-h,o-z),integer(i-n) 1739 integer, parameter :: rk=selected_real_kind(15) 1740#endif 1741#include "nwxc_param.fh" 1742 double precision sr(NCOL_RHO) 1743 double precision sg(NCOL_GAMMA) 1744 double precision st(NCOL_TAU) 1745 double precision s1f 1746 double precision s1a(NCOL_AMAT) 1747 double precision s1c(NCOL_CMAT) 1748 double precision s1m(NCOL_MMAT) 1749 double precision s1a2(NCOL_AMAT2) 1750 double precision s1c2(NCOL_CMAT2) 1751 double precision s1m2(NCOL_MMAT2) 1752 double precision s1a3(NCOL_AMAT3) 1753 double precision s1c3(NCOL_CMAT3) 1754 double precision s1m3(NCOL_MMAT3) 1755 double precision s2f 1756 double precision s2a(NCOL_AMAT) 1757 double precision s2c(NCOL_CMAT) 1758 double precision s2m(NCOL_MMAT) 1759 double precision s2a2(NCOL_AMAT2) 1760 double precision s2c2(NCOL_CMAT2) 1761 double precision s2m2(NCOL_MMAT2) 1762 double precision s2a3(NCOL_AMAT3) 1763 double precision s2c3(NCOL_CMAT3) 1764 double precision s2m3(NCOL_MMAT3) 1765 double precision s3f 1766 double precision s3a(NCOL_AMAT) 1767 double precision s3c(NCOL_CMAT) 1768 double precision s3m(NCOL_MMAT) 1769 double precision s3a2(NCOL_AMAT2) 1770 double precision s3c2(NCOL_CMAT2) 1771 double precision s3m2(NCOL_MMAT2) 1772 double precision s3a3(NCOL_AMAT3) 1773 double precision s3c3(NCOL_CMAT3) 1774 double precision s3m3(NCOL_MMAT3) 1775 double precision param(*) !< [Input] Parameters of functional 1776 double precision tol_rho !< [Input] The lower limit on the 1777 !< density 1778 integer ipol !< [Input] The number of spin 1779 !< channels 1780 integer nq !< [Input] The number of points 1781 double precision wght !< [Input] The weight of the 1782 !< functional 1783 double precision rho(nq,NCOL_RHO) !< [Input] The density 1784 double precision rgamma(nq,NCOL_GAMMA) !< [Input] The norm of the 1785 !< density gradients 1786 double precision tau(nq,NCOL_TAU) !< [Input] The kinetic 1787 !< energy density 1788 double precision fnc(nq) !< [Output] The value of the 1789 !< functional 1790c 1791c Sampling Matrices for the XC Kernel 1792c 1793 double precision Amat(nq,NCOL_AMAT) !< [Output] The derivative 1794 !< wrt rho 1795 double precision Cmat(nq,NCOL_CMAT) !< [Output] The derivative 1796 !< wrt rgamma 1797 double precision Mmat(nq,NCOL_MMAT) !< [Output] The derivative 1798 !< wrt tau 1799c 1800c Sampling Matrices for the XC Kernel 1801c 1802 double precision Amat2(nq,NCOL_AMAT2) !< [Output] The 2nd 1803 !< derivative wrt rho 1804 double precision Cmat2(nq,NCOL_CMAT2) !< [Output] The 2nd 1805 !< derivative wrt rgamma 1806 !< and possibly rho 1807 double precision Mmat2(nq,NCOL_MMAT2) !< [Output] The 2nd 1808 !< derivative wrt tau and 1809 !< possibly rho or rgamma 1810c 1811c Sampling Matrices for the XC Kernel 1812c 1813 double precision Amat3(nq,NCOL_AMAT3) !< [Output] The 3rd 1814 !< derivative wrt rho 1815 double precision Cmat3(nq,NCOL_CMAT3) !< [Output] The 3rd 1816 !< derivative wrt rgamma 1817 !< and possibly rho 1818 double precision Mmat3(nq,NCOL_MMAT3) !< [Output] The 3rd 1819 !< derivative wrt tau and 1820 !< possibly rho or rgamma 1821 integer iq 1822 double precision tmp 1823 double precision rhoa,rhob 1824 double precision gammaaa,gammaab,gammabb 1825 double precision taua,taub 1826 double precision nwxcm_heaviside 1827 external nwxcm_heaviside 1828CDIR$ NOVECTOR 1829 do iq = 1, nq 1830 if (ipol.eq.1) then 1831 rhoa = 0.5d0*rho(iq,R_T) 1832 gammaaa = 0.25d0*rgamma(iq,G_TT) 1833 taua = 0.5d0*tau(iq,T_T) 1834 if (rhoa.gt.tol_rho) then 1835 if (taua.gt.tol_rho) then 1836 t1 = param(1) 1837 sr(R_A) = 0.0d+0 1838 sr(R_B) = rhoa 1839 sg(G_AA) = 0.0d+0 1840 sg(G_AB) = 0.0d+0 1841 sg(G_BB) = gammaaa 1842 s1f = 0.0d0 1843 call dcopy(NCOL_AMAT,0.0d0,0,s1a,1) 1844 call dcopy(NCOL_AMAT2,0.0d0,0,s1a2,1) 1845 call dcopy(NCOL_AMAT3,0.0d0,0,s1a3,1) 1846 call dcopy(NCOL_CMAT,0.0d0,0,s1c,1) 1847 call dcopy(NCOL_CMAT2,0.0d0,0,s1c2,1) 1848 call dcopy(NCOL_CMAT3,0.0d0,0,s1c3,1) 1849 call nwxcm_c_mpbe_d3(t1,tol_rho,2,1,1.0d0,sr,sg,s1f,s1a, 1850 + s1a2,s1a3,s1c,s1c2,s1c3) 1851 t2 = s1f 1852 t3 = gammaaa**2 1853 t4 = 1/rhoa**2 1854 t5 = 1/taua**2 1855 sr(R_A) = rhoa 1856 sr(R_B) = 0.0d+0 1857 sg(G_AA) = gammaaa 1858 sg(G_AB) = 0.0d+0 1859 sg(G_BB) = 0.0d+0 1860 s2f = 0.0d0 1861 call dcopy(NCOL_AMAT,0.0d0,0,s2a,1) 1862 call dcopy(NCOL_AMAT2,0.0d0,0,s2a2,1) 1863 call dcopy(NCOL_AMAT3,0.0d0,0,s2a3,1) 1864 call dcopy(NCOL_CMAT,0.0d0,0,s2c,1) 1865 call dcopy(NCOL_CMAT2,0.0d0,0,s2c2,1) 1866 call dcopy(NCOL_CMAT3,0.0d0,0,s2c3,1) 1867 call nwxcm_c_mpbe_d3(t1,tol_rho,2,1,1.0d0,sr,sg,s2f,s2a, 1868 + s2a2,s2a3,s2c,s2c2,s2c3) 1869 t6 = s2f 1870 sr(R_T) = 2.0d0*rhoa 1871 sg(G_TT) = 4.0d0*gammaaa 1872 s3f = 0.0d0 1873 call dcopy(NCOL_AMAT,0.0d0,0,s3a,1) 1874 call dcopy(NCOL_AMAT2,0.0d0,0,s3a2,1) 1875 call dcopy(NCOL_AMAT3,0.0d0,0,s3a3,1) 1876 call dcopy(NCOL_CMAT,0.0d0,0,s3c,1) 1877 call dcopy(NCOL_CMAT2,0.0d0,0,s3c2,1) 1878 call dcopy(NCOL_CMAT3,0.0d0,0,s3c3,1) 1879 call nwxcm_c_mpbe_d3(t1,tol_rho,ipol,1,1.0d0,sr,sg,s3f, 1880 + s3a,s3a2,s3a3,s3c,s3c2,s3c3) 1881 t7 = s3f 1882 t8 = 8.28125d-3*t3*t4*t5+1.0d+0 1883 t9 = s3f*t8-1.1953125d-2*t3*t4*t5*s2f-1.1953125d-2*s1f 1884 + *t3*t4*t5 1885 t10 = 1/rhoa**3 1886 t11 = -8.28125d-3*t10*t3*t5*s3f 1887 t12 = s2a(D1_RA) 1888 t13 = s3a(D1_RA) 1889 t14 = t13*t8 1890 t15 = 1.79296875d-2*t10*t3*t5*s2f-1.1953125d-2*t12*t3*t4 1891 + *t5+5.9765625d-3*t10*s1f*t3*t5+t14+t11 1892 t16 = 8.28125d-3*gammaaa*t4*t5*s3f 1893 t17 = s2c(D1_GAA) 1894 t18 = -4.78125d-2*gammaaa*s2f-2.390625d-2*t17*t3 1895 t19 = s3c(D1_GAA) 1896 t20 = t19*t8 1897 t21 = s3c(D1_GAB) 1898 t22 = 1/taua**3 1899 t23 = -8.28125d-3*t22*t3*t4*s3f 1900 t24 = 2.390625d-2*t22*t3*t4*s2f+t23 1901 t25 = 1/rhoa**4 1902 t26 = -1.6562500000000002d-2*t10*t13*t3*t5 1903 t27 = s2a2(D2_RA_RA) 1904 t28 = s3a2(D2_RA_RA) 1905 t29 = t28*t8+2.0703125000000003d-2*t25*t3*t5*s3f 1906 + -4.1835937500000003d-2*t25*t3*t5*s2f-1.1953125d-2*t27 1907 + *t3*t4*t5-5.9765625d-3*s1f*t25*t3*t5+3.5859375d-2*t10 1908 + *t12*t3*t5+t26 1909 t30 = s1a(D1_RA) 1910 t31 = s3a2(D2_RA_RB) 1911 t32 = t31*t8+4.140625d-3*t25*t3*t5*s3f-1.1953125d-2*t25 1912 + *t3*t5*s2f+5.9765625d-3*t10*t3*t30*t5-1.1953125d-2*s1f 1913 + *t25*t3*t5+5.9765625d-3*t10*t12*t3*t5+t26 1914 t33 = -8.28125d-3*t10*t19*t3*t5 1915 t34 = 8.28125d-3*gammaaa*t13*t4*t5 1916 t35 = s2c2(D2_RA_GAA) 1917 t36 = s3c2(D2_RA_GAA) 1918 t37 = t36*t8-1.2421875d-2*gammaaa*t10*t5*s3f 1919 + +3.5859375d-2*gammaaa*t10*t5*s2f-1.1953125d-2*t3*t35 1920 + *t4*t5-2.390625d-2*gammaaa*t12*t4*t5+1.79296875d-2*t10 1921 + *t17*t3*t5+t34+t33 1922 t38 = -8.28125d-3*t10*t21*t3*t5 1923 t39 = s3c2(D2_RA_GAB) 1924 t40 = t39*t8+t38 1925 t41 = s1c(D1_GAA) 1926 t42 = -4.140625d-3*gammaaa*t10*t5*s3f 1927 t43 = s3c2(D2_RA_GBB) 1928 t44 = t43*t8+5.9765625d-3*t10*t3*t41*t5+1.1953125d-2 1929 + *gammaaa*t10*s1f*t5+t42+t34+t33 1930 t45 = 4.140625d-3*t4*t5*s3f 1931 t46 = 1.6562500000000002d-2*gammaaa*t19*t4*t5 1932 t47 = s2c2(D2_GAA_GAA) 1933 t48 = -4.78125d-2*s2f-2.390625d-2*t3*t47-9.5625d-2 1934 + *gammaaa*t17 1935 t49 = s3c2(D2_GAA_GAA) 1936 t50 = t49*t8 1937 t51 = s3c2(D2_GAA_GAB) 1938 t52 = t51*t8+8.28125d-3*gammaaa*t21*t4*t5 1939 t53 = s3c2(D2_GAA_GBB) 1940 t54 = t53*t8+t46+t45 1941 t55 = s3c2(D2_GAB_GAB) 1942 t56 = 8.28125d-3*t10*t22*t3*s3f 1943 t57 = -8.28125d-3*t13*t22*t3*t4 1944 t58 = -3.5859375d-2*t10*t22*t3*s2f+t57+t56+2.390625d-2 1945 + *t12*t22*t3*t4 1946 t59 = t57+t56-1.1953125d-2*t10*s1f*t22*t3 1947 t60 = -8.28125d-3*gammaaa*t22*t4*s3f 1948 t61 = -8.28125d-3*t19*t22*t3*t4 1949 t62 = t61+t60 1950 t63 = 1/rhoa 1951 t64 = 1/taua**4 1952 t65 = 1/rhoa**5 1953 t66 = 2.0703125000000003d-2*t19*t25*t3*t5 1954 t67 = 8.28125d-3*gammaaa*t28*t4*t5 1955 t68 = s3c2(D2_RB_GAA) 1956 t69 = s3c2(D2_RB_GAB) 1957 t70 = -8.28125d-3*t10*t3*t49*t5 1958 t71 = 4.140625d-3*t13*t4*t5 1959 t72 = -8.28125d-3*t10*t3*t5*t51 1960 t73 = 8.28125d-3*gammaaa*t39*t4*t5 1961 t74 = s1c2(D2_GAA_GAA) 1962 t75 = 1.2421875d-2*t19*t4*t5 1963 t76 = 4.140625d-3*t21*t4*t5 1964 t77 = 1.6562500000000002d-2*gammaaa*t4*t5*t51 1965 t78 = -2.0703125000000003d-2*t22*t25*t3*s3f 1966 t79 = 1.6562500000000002d-2*t10*t13*t22*t3 1967 t80 = -8.28125d-3*t22*t28*t3*t4 1968 t81 = 1.2421875d-2*gammaaa*t10*t22*s3f 1969 t82 = 8.28125d-3*t10*t19*t22*t3 1970 t83 = -8.28125d-3*gammaaa*t13*t22*t4 1971 t84 = -8.28125d-3*t22*t3*t36*t4 1972 t85 = 1.0d+0*t62*wght 1973 t86 = 2.0d+0*rhoa*(8.28125d-3*t10*t21*t22*t3-8.28125d-3 1974 + *t22*t3*t39*t4)*wght-8.28125d-3*t21*t22*t3*t4*wght 1975 t87 = 4.140625d-3*gammaaa*t10*t22*s3f 1976 t88 = -8.28125d-3*t22*t3*t4*t43 1977 t89 = -4.140625d-3*t22*t4*s3f 1978 t90 = -1.6562500000000002d-2*gammaaa*t19*t22*t4 1979 t91 = -8.28125d-3*t22*t3*t4*t49 1980 t92 = 2.0d+0*rhoa*(-8.28125d-3*t22*t3*t4*t51-8.28125d-3 1981 + *gammaaa*t21*t22*t4)*wght 1982 t93 = 1/taua**5 1983 fnc(iq) = 2.0d+0*rhoa*t9*wght+fnc(iq) 1984 Amat(iq,D1_RA) = 1.0d+0*t9*wght+2.0d+0*rhoa*t15*wght 1985 + +Amat(iq,D1_RA) 1986 Cmat(iq,D1_GAA) = 2.0d+0*rhoa*(5.0d-1*t18*t4*t5+t20+t16) 1987 + *wght+Cmat(iq,D1_GAA) 1988 Cmat(iq,D1_GAB) = 2.0d+0*rhoa*t21*t8*wght+Cmat(iq,D1_GAB) 1989 Mmat(iq,D1_TA) = 2.0d+0*rhoa*t24*wght+Mmat(iq,D1_TA) 1990 Amat2(iq,D2_RA_RA) = 2.0d+0*rhoa*t29*wght+2.0d+0*t15 1991 + *wght+Amat2(iq,D2_RA_RA) 1992 Amat2(iq,D2_RA_RB) = 1.0d+0*(5.9765625d-3*t10*t3*t5*s2f 1993 + -1.1953125d-2*t3*t30*t4*t5+1.79296875d-2*t10*s1f*t3*t5 1994 + +t14+t11)*wght+2.0d+0*rhoa*t32*wght+1.0d+0*t15*wght 1995 + +Amat2(iq,D2_RA_RB) 1996 Cmat2(iq,D2_RA_GAA) = 1.0d+0*(-2.390625d-2*gammaaa*t4*t5 1997 + *s2f-1.1953125d-2*t17*t3*t4*t5+t20+t16)*wght+2.0d+0 1998 + *rhoa*t37*wght+Cmat2(iq,D2_RA_GAA) 1999 Cmat2(iq,D2_RA_GAB) = 1.0d+0*t21*t8*wght+2.0d+0*rhoa*t40 2000 + *wght+Cmat2(iq,D2_RA_GAB) 2001 Cmat2(iq,D2_RA_GBB) = 1.0d+0*(-1.1953125d-2*t3*t4*t41*t5 2002 + -2.390625d-2*gammaaa*s1f*t4*t5+t20+t16)*wght+2.0d+0 2003 + *rhoa*t44*wght+Cmat2(iq,D2_RA_GBB) 2004 Cmat2(iq,D2_GAA_GAA) = 2.0d+0*rhoa*(t50+5.0d-1*t4*t48*t5 2005 + +t46+t45)*wght+Cmat2(iq,D2_GAA_GAA) 2006 Cmat2(iq,D2_GAA_GAB) = 2.0d+0*rhoa*t52*wght+Cmat2(iq, 2007 + D2_GAA_GAB) 2008 Cmat2(iq,D2_GAA_GBB) = 2.0d+0*rhoa*t54*wght+Cmat2(iq, 2009 + D2_GAA_GBB) 2010 Cmat2(iq,D2_GAB_GAB) = 2.0d+0*rhoa*t55*t8*wght+Cmat2(iq, 2011 + D2_GAB_GAB) 2012 Mmat2(iq,D2_RA_TA) = 2.0d+0*rhoa*t58*wght+1.0d+0*t24 2013 + *wght+Mmat2(iq,D2_RA_TA) 2014 Mmat2(iq,D2_RA_TB) = 2.0d+0*rhoa*t59*wght+1.0d+0* 2015 + (2.390625d-2*s1f*t22*t3*t4+t23)*wght+Mmat2(iq,D2_RA_TB) 2016 Mmat2(iq,D2_GAA_TA) = 2.0d+0*rhoa*(t61+t60-t18*t22*t4) 2017 + *wght+Mmat2(iq,D2_GAA_TA) 2018 Mmat2(iq,D2_GAA_TB) = 2.0d+0*rhoa*t62*wght+Mmat2(iq, 2019 + D2_GAA_TB) 2020 Mmat2(iq,D2_GAB_TA) = Mmat2(iq,D2_GAB_TA) 2021 + -1.6562500000000002d-2*t21*t22*t3*t63*wght 2022 Mmat2(iq,D2_TA_TA) = 2.0d+0*rhoa*(1.2421875d-2*t3*t4*t64 2023 + *s3f-7.171875d-2*t3*t4*s2f*t64)*wght+Mmat2(iq,D2_TA_TA) 2024 Mmat2(iq,D2_TA_TB) = 2.484375d-2*t3*t63*t64*s3f*wght 2025 + +Mmat2(iq,D2_TA_TB) 2026 Amat3(iq,D3_RA_RA_RA) = 2.0d+0*rhoa*(s3a3(D3_RA_RA_RA) 2027 + *t8-7.453125d-2*t3*t5*t65*s3f+1.3447265625d-1*t3*t5 2028 + *s2f*t65+8.96484375d-3*s1f*t3*t5*t65-1.1953125d-2*t3 2029 + *t4*t5*s2a3(D3_RA_RA_RA)-2.484375d-2*t10*t28*t3*t5 2030 + +5.37890625d-2*t10*t27*t3*t5+6.2109375d-2*t13*t25*t3 2031 + *t5-1.2550781249999998d-1*t12*t25*t3*t5)*wght+3.0d+0 2032 + *t29*wght+Amat3(iq,D3_RA_RA_RA) 2033 Amat3(iq,D3_RA_RA_RB) = 2.0d+0*rhoa*(s3a3(D3_RA_RA_RB) 2034 + *t8-8.28125d-3*t3*t5*t65*s3f+3.287109375d-2*t3*t5*s2f 2035 + *t65+1.494140625d-2*s1f*t3*t5*t65 2036 + -1.6562500000000002d-2*t10*t3*t31*t5-5.9765625d-3*t25 2037 + *t3*t30*t5-8.28125d-3*t10*t28*t3*t5+5.9765625d-3*t10 2038 + *t27*t3*t5+2.8984375d-2*t13*t25*t3*t5-2.390625d-2*t12 2039 + *t25*t3*t5)*wght+2.0d+0*t32*wght+1.0d+0*t29*wght+Amat3 2040 + (iq,D3_RA_RA_RB) 2041 Cmat3(iq,D3_RA_RA_GAA) = 2.0d+0*rhoa*(s3c3(D3_RA_RA_GAA) 2042 + *t8+3.3125000000000004d-2*gammaaa*t25*t5*s3f+t67+t66 2043 + -1.1953125d-2*t3*t4*t5*s2c3(D3_RA_RA_GAA) 2044 + -8.367187500000001d-2*gammaaa*t25*t5*s2f-2.390625d-2 2045 + *gammaaa*t27*t4*t5-1.6562500000000002d-2*t10*t3*t36*t5 2046 + +3.5859375d-2*t10*t3*t35*t5-4.1835937500000003d-2*t17 2047 + *t25*t3*t5-2.484375d-2*gammaaa*t10*t13*t5+7.171875d-2 2048 + *gammaaa*t10*t12*t5)*wght+2.0d+0*t37*wght+Cmat3(iq, 2049 + D3_RA_RA_GAA) 2050 Cmat3(iq,D3_RA_RA_GAB) = 2.0d+0*rhoa*(s3c3(D3_RA_RA_GAB) 2051 + *t8-1.6562500000000002d-2*t10*t3*t39*t5 2052 + +2.0703125000000003d-2*t21*t25*t3*t5)*wght+2.0d+0*t40 2053 + *wght+Cmat3(iq,D3_RA_RA_GAB) 2054 Cmat3(iq,D3_RA_RA_GBB) = 2.0d+0*rhoa*(s3c3(D3_RA_RA_GBB) 2055 + *t8+8.28125d-3*gammaaa*t25*t5*s3f+t67+t66 2056 + -1.6562500000000002d-2*t10*t3*t43*t5-5.9765625d-3*t25 2057 + *t3*t41*t5-1.1953125d-2*gammaaa*s1f*t25*t5-8.28125d-3 2058 + *gammaaa*t10*t13*t5)*wght+2.0d+0*t44*wght+Cmat3(iq, 2059 + D3_RA_RA_GBB) 2060 Cmat3(iq,D3_RA_RB_GAA) = 2.0d+0*rhoa*(s3c3(D3_RA_RB_GAA) 2061 + *t8+4.140625d-3*gammaaa*t25*t5*s3f-8.28125d-3*t10*t3 2062 + *t5*t68-2.390625d-2*gammaaa*t25*t5*s2f+8.28125d-3 2063 + *gammaaa*t31*t4*t5-8.28125d-3*t10*t3*t36*t5 2064 + +5.9765625d-3*t10*t3*t35*t5+4.140625d-3*t19*t25*t3*t5 2065 + -1.1953125d-2*t17*t25*t3*t5-1.6562500000000002d-2 2066 + *gammaaa*t10*t13*t5+1.1953125d-2*gammaaa*t10*t12*t5) 2067 + *wght+1.0d+0*(t68*t8+1.1953125d-2*gammaaa*t10*t5*s2f 2068 + +5.9765625d-3*t10*t17*t3*t5+t42+t34+t33)*wght+1.0d+0 2069 + *t37*wght+Cmat3(iq,D3_RA_RB_GAA) 2070 Cmat3(iq,D3_RA_RB_GAB) = 2.0d+0*rhoa*(s3c3(D3_RA_RB_GAB) 2071 + *t8-8.28125d-3*t10*t3*t5*t69-8.28125d-3*t10*t3*t39*t5 2072 + +4.140625d-3*t21*t25*t3*t5)*wght+1.0d+0*(t69*t8+t38) 2073 + *wght+1.0d+0*t40*wght+Cmat3(iq,D3_RA_RB_GAB) 2074 Cmat3(iq,D3_RA_GAA_GAA) = 2.0d+0*rhoa*(s3c3 2075 + (D3_RA_GAA_GAA)*t8+t71+t70-8.28125d-3*t10*t5*s3f 2076 + -1.1953125d-2*t3*t4*t5*s2c3(D3_RA_GAA_GAA) 2077 + +3.5859375d-2*t10*t5*s2f+1.79296875d-2*t10*t3*t47*t5 2078 + +1.6562500000000002d-2*gammaaa*t36*t4*t5-4.78125d-2 2079 + *gammaaa*t35*t4*t5-2.390625d-2*t12*t4*t5-2.484375d-2 2080 + *gammaaa*t10*t19*t5+7.171875d-2*gammaaa*t10*t17*t5) 2081 + *wght+1.0d+0*(-2.390625d-2*t4*t5*s2f+t50-1.1953125d-2 2082 + *t3*t4*t47*t5-4.78125d-2*gammaaa*t17*t4*t5+t46+t45) 2083 + *wght+Cmat3(iq,D3_RA_GAA_GAA) 2084 Cmat3(iq,D3_RA_GAA_GAB) = 2.0d+0*rhoa*(s3c3 2085 + (D3_RA_GAA_GAB)*t8+t73+t72-1.2421875d-2*gammaaa*t10 2086 + *t21*t5)*wght+1.0d+0*t52*wght+Cmat3(iq,D3_RA_GAA_GAB) 2087 Cmat3(iq,D3_RA_GAA_GBB) = 2.0d+0*rhoa*(s3c3 2088 + (D3_RA_GAA_GBB)*t8+t71-4.140625d-3*t10*t5*s3f 2089 + -8.28125d-3*t10*t3*t5*t53+8.28125d-3*gammaaa*t4*t43*t5 2090 + +8.28125d-3*gammaaa*t36*t4*t5-1.6562500000000002d-2 2091 + *gammaaa*t10*t19*t5)*wght+1.0d+0*t54*wght+Cmat3(iq, 2092 + D3_RA_GAA_GBB) 2093 Cmat3(iq,D3_RA_GAB_GAB) = 2.0d+0*rhoa*(s3c3 2094 + (D3_RA_GAB_GAB)*t8-8.28125d-3*t10*t3*t5*t55)*wght 2095 + +1.0d+0*t55*t8*wght+Cmat3(iq,D3_RA_GAB_GAB) 2096 Cmat3(iq,D3_RA_GAB_GBB) = 2.0d+0*rhoa*(s3c3 2097 + (D3_RA_GAB_GBB)*t8+t73+t72-4.140625d-3*gammaaa*t10*t21 2098 + *t5)*wght+1.0d+0*t51*t8*wght+8.28125d-3*gammaaa*t21*t4 2099 + *t5*wght+Cmat3(iq,D3_RA_GAB_GBB) 2100 Cmat3(iq,D3_RA_GBB_GBB) = 2.0d+0*rhoa*(s3c3 2101 + (D3_RA_GBB_GBB)*t8+5.9765625d-3*t10*t3*t5*t74+t71+t70 2102 + +1.6562500000000002d-2*gammaaa*t4*t43*t5+2.390625d-2 2103 + *gammaaa*t10*t41*t5+1.1953125d-2*t10*s1f*t5-8.28125d-3 2104 + *gammaaa*t10*t19*t5)*wght+1.0d+0*(-1.1953125d-2*t3*t4 2105 + *t5*t74+t50-4.78125d-2*gammaaa*t4*t41*t5-2.390625d-2 2106 + *s1f*t4*t5+t46+t45)*wght+Cmat3(iq,D3_RA_GBB_GBB) 2107 Cmat3(iq,D3_GAA_GAA_GAA) = 2.0d+0*rhoa*(s3c3 2108 + (D3_GAA_GAA_GAA)*t8+t75+5.0d-1*t4*t5*(-2.390625d-2*t3 2109 + *s2c3(D3_GAA_GAA_GAA)-1.434375d-1*gammaaa*t47 2110 + -1.434375d-1*t17)+2.484375d-2*gammaaa*t4*t49*t5)*wght 2111 + +Cmat3(iq,D3_GAA_GAA_GAA) 2112 Cmat3(iq,D3_GAA_GAA_GAB) = 2.0d+0*rhoa*(s3c3 2113 + (D3_GAA_GAA_GAB)*t8+t77+t76)*wght+Cmat3(iq, 2114 + D3_GAA_GAA_GAB) 2115 Cmat3(iq,D3_GAA_GAA_GBB) = 2.0d+0*rhoa*(s3c3 2116 + (D3_GAA_GAA_GBB)*t8+t75+1.6562500000000002d-2*gammaaa 2117 + *t4*t5*t53+8.28125d-3*gammaaa*t4*t49*t5)*wght+Cmat3 2118 + (iq,D3_GAA_GAA_GBB) 2119 Cmat3(iq,D3_GAA_GAB_GAB) = 2.0d+0*rhoa*(s3c3 2120 + (D3_GAA_GAB_GAB)*t8+8.28125d-3*gammaaa*t4*t5*t55)*wght 2121 + +Cmat3(iq,D3_GAA_GAB_GAB) 2122 Cmat3(iq,D3_GAA_GAB_GBB) = 2.0d+0*rhoa*(s3c3 2123 + (D3_GAA_GAB_GBB)*t8+t77+t76)*wght+Cmat3(iq, 2124 + D3_GAA_GAB_GBB) 2125 Cmat3(iq,D3_GAB_GAB_GAB) = 2.0d+0*rhoa*s3c3 2126 + (D3_GAB_GAB_GAB)*t8*wght+Cmat3(iq,D3_GAB_GAB_GAB) 2127 Mmat3(iq,D3_RA_RA_TA) = 2.0d+0*rhoa*(t80+t79+t78 2128 + +8.367187500000001d-2*t22*t25*t3*s2f+2.390625d-2*t22 2129 + *t27*t3*t4-7.171875d-2*t10*t12*t22*t3)*wght+2.0d+0*t58 2130 + *wght+Mmat3(iq,D3_RA_RA_TA) 2131 Mmat3(iq,D3_RA_RA_TB) = 2.0d+0*rhoa*(t80+t79+t78 2132 + +1.1953125d-2*s1f*t22*t25*t3)*wght+2.0d+0*t59*wght 2133 + +Mmat3(iq,D3_RA_RA_TB) 2134 Mmat3(iq,D3_RA_RB_TA) = 2.0d+0*rhoa*(t79-4.140625d-3*t22 2135 + *t25*t3*s3f+2.390625d-2*t22*t25*t3*s2f-8.28125d-3*t22 2136 + *t3*t31*t4-1.1953125d-2*t10*t12*t22*t3)*wght+1.0d+0*( 2137 + -1.1953125d-2*t10*t22*t3*s2f+t57+t56)*wght+1.0d+0*t58 2138 + *wght+Mmat3(iq,D3_RA_RB_TA) 2139 Mmat3(iq,D3_RA_GAA_TA) = 2.0d+0*rhoa*(t84+t83+t82+t81 2140 + -7.171875d-2*gammaaa*t10*t22*s2f+2.390625d-2*t22*t3 2141 + *t35*t4+4.78125d-2*gammaaa*t12*t22*t4-3.5859375d-2*t10 2142 + *t17*t22*t3)*wght+1.0d+0*(t61+t60+4.78125d-2*gammaaa 2143 + *t22*t4*s2f+2.390625d-2*t17*t22*t3*t4)*wght+Mmat3(iq, 2144 + D3_RA_GAA_TA) 2145 Mmat3(iq,D3_RA_GAA_TB) = 2.0d+0*rhoa*(t84+t83+t82+t81) 2146 + *wght+t85+Mmat3(iq,D3_RA_GAA_TB) 2147 Mmat3(iq,D3_RA_GAB_TA) = t86+Mmat3(iq,D3_RA_GAB_TA) 2148 Mmat3(iq,D3_RA_GAB_TB) = t86+Mmat3(iq,D3_RA_GAB_TB) 2149 Mmat3(iq,D3_RA_GBB_TA) = 2.0d+0*rhoa*(t88+t87+t83+t82) 2150 + *wght+t85+Mmat3(iq,D3_RA_GBB_TA) 2151 Mmat3(iq,D3_RA_GBB_TB) = 2.0d+0*rhoa*(t88+t87+t83+t82 2152 + -1.1953125d-2*t10*t22*t3*t41-2.390625d-2*gammaaa*t10 2153 + *s1f*t22)*wght+1.0d+0*(t61+t60+2.390625d-2*t22*t3*t4 2154 + *t41+4.78125d-2*gammaaa*s1f*t22*t4)*wght+Mmat3(iq, 2155 + D3_RA_GBB_TB) 2156 Mmat3(iq,D3_GAA_GAA_TA) = 2.0d+0*rhoa*(t91+t90+t89-t22 2157 + *t4*t48)*wght+Mmat3(iq,D3_GAA_GAA_TA) 2158 Mmat3(iq,D3_GAA_GAA_TB) = 2.0d+0*rhoa*(t91+t90+t89)*wght 2159 + +Mmat3(iq,D3_GAA_GAA_TB) 2160 Mmat3(iq,D3_GAA_GAB_TA) = t92+Mmat3(iq,D3_GAA_GAB_TA) 2161 Mmat3(iq,D3_GAA_GAB_TB) = t92+Mmat3(iq,D3_GAA_GAB_TB) 2162 Mmat3(iq,D3_GAA_GBB_TA) = 2.0d+0*rhoa*(t90+t89 2163 + -8.28125d-3*t22*t3*t4*t53)*wght+Mmat3(iq,D3_GAA_GBB_TA) 2164 Mmat3(iq,D3_GAB_GAB_TA) = Mmat3(iq,D3_GAB_GAB_TA) 2165 + -1.6562500000000002d-2*t22*t3*t55*t63*wght 2166 Mmat3(iq,D3_TA_TA_TA) = 2.0d+0*rhoa*(2.86875d-1*t3*t4 2167 + *s2f*t93-2.484375d-2*t3*t4*s3f*t93)*wght+Mmat3(iq, 2168 + D3_TA_TA_TA) 2169 Mmat3(iq,D3_TA_TA_TB) = Mmat3(iq,D3_TA_TA_TB)-4.96875d-2 2170 + *t3*t63*s3f*t93*wght 2171 else 2172 t1 = param(1) 2173 t2 = 4.0d-50*rhoa 2174 sr(R_A) = 0.0d+0 2175 sr(R_B) = rhoa 2176 sg(G_AA) = 0.0d+0 2177 sg(G_AB) = 0.0d+0 2178 sg(G_BB) = t2 2179 s1f = 0.0d0 2180 call dcopy(NCOL_AMAT,0.0d0,0,s1a,1) 2181 call dcopy(NCOL_AMAT2,0.0d0,0,s1a2,1) 2182 call dcopy(NCOL_AMAT3,0.0d0,0,s1a3,1) 2183 call dcopy(NCOL_CMAT,0.0d0,0,s1c,1) 2184 call dcopy(NCOL_CMAT2,0.0d0,0,s1c2,1) 2185 call dcopy(NCOL_CMAT3,0.0d0,0,s1c3,1) 2186 call nwxcm_c_mpbe_d3(t1,tol_rho,2,1,1.0d0,sr,sg,s1f,s1a, 2187 + s1a2,s1a3,s1c,s1c2,s1c3) 2188 t3 = s1f 2189 sr(R_A) = rhoa 2190 sr(R_B) = 0.0d+0 2191 sg(G_AA) = t2 2192 sg(G_AB) = 0.0d+0 2193 sg(G_BB) = 0.0d+0 2194 s2f = 0.0d0 2195 call dcopy(NCOL_AMAT,0.0d0,0,s2a,1) 2196 call dcopy(NCOL_AMAT2,0.0d0,0,s2a2,1) 2197 call dcopy(NCOL_AMAT3,0.0d0,0,s2a3,1) 2198 call dcopy(NCOL_CMAT,0.0d0,0,s2c,1) 2199 call dcopy(NCOL_CMAT2,0.0d0,0,s2c2,1) 2200 call dcopy(NCOL_CMAT3,0.0d0,0,s2c3,1) 2201 call nwxcm_c_mpbe_d3(t1,tol_rho,2,1,1.0d0,sr,sg,s2f,s2a, 2202 + s2a2,s2a3,s2c,s2c2,s2c3) 2203 t4 = s2f 2204 sr(R_T) = 2.0d0*rhoa 2205 sg(G_TT) = 4.0d0*t2 2206 s3f = 0.0d0 2207 call dcopy(NCOL_AMAT,0.0d0,0,s3a,1) 2208 call dcopy(NCOL_AMAT2,0.0d0,0,s3a2,1) 2209 call dcopy(NCOL_AMAT3,0.0d0,0,s3a3,1) 2210 call dcopy(NCOL_CMAT,0.0d0,0,s3c,1) 2211 call dcopy(NCOL_CMAT2,0.0d0,0,s3c2,1) 2212 call dcopy(NCOL_CMAT3,0.0d0,0,s3c3,1) 2213 call nwxcm_c_mpbe_d3(t1,tol_rho,ipol,1,1.0d0,sr,sg,s3f, 2214 + s3a,s3a2,s3a3,s3c,s3c2,s3c3) 2215 t5 = s3f 2216 t6 = 1.1325d+0*s3f-1.9125d-1*s2f-1.9125d-1*s1f 2217 t7 = s2a(D1_RA) 2218 t8 = 1.1325d+0*s3a(D1_RA) 2219 t9 = 1/rhoa 2220 t10 = -9.5625d-2*s2f*t9+9.5625d-2*s1f*t9+t8-1.9125d-1*t7 2221 t11 = s2a2(D2_RA_RA) 2222 t12 = 1/rhoa**2 2223 t13 = -1.9125d-1*t7*t9+1.1325d+0*s3a2(D2_RA_RA) 2224 + +9.5625d-2*t12*s2f-9.5625d-2*t12*s1f-1.9125d-1*t11 2225 t14 = s1a(D1_RA) 2226 t15 = 9.5625d-2*t7*t9+9.5625d-2*t14*t9+1.1325d+0*s3a2 2227 + (D2_RA_RB) 2228 t16 = 1/rhoa**3 2229 fnc(iq) = 2.0d+0*rhoa*t6*wght+fnc(iq) 2230 Amat(iq,D1_RA) = 1.0d+0*t6*wght+2.0d+0*rhoa*t10*wght 2231 + +Amat(iq,D1_RA) 2232 Cmat(iq,D1_GAA) = Cmat(iq,D1_GAA) 2233 Cmat(iq,D1_GAB) = Cmat(iq,D1_GAB) 2234 Mmat(iq,D1_TA) = Mmat(iq,D1_TA) 2235 Amat2(iq,D2_RA_RA) = 2.0d+0*rhoa*t13*wght+2.0d+0*t10 2236 + *wght+Amat2(iq,D2_RA_RA) 2237 Amat2(iq,D2_RA_RB) = 1.0d+0*(9.5625d-2*s2f*t9-9.5625d-2 2238 + *s1f*t9+t8-1.9125d-1*t14)*wght+2.0d+0*rhoa*t15*wght 2239 + +1.0d+0*t10*wght+Amat2(iq,D2_RA_RB) 2240 Cmat2(iq,D2_RA_GAA) = Cmat2(iq,D2_RA_GAA) 2241 Cmat2(iq,D2_RA_GAB) = Cmat2(iq,D2_RA_GAB) 2242 Cmat2(iq,D2_RA_GBB) = Cmat2(iq,D2_RA_GBB) 2243 Cmat2(iq,D2_GAA_GAA) = Cmat2(iq,D2_GAA_GAA) 2244 Cmat2(iq,D2_GAA_GAB) = Cmat2(iq,D2_GAA_GAB) 2245 Cmat2(iq,D2_GAA_GBB) = Cmat2(iq,D2_GAA_GBB) 2246 Cmat2(iq,D2_GAB_GAB) = Cmat2(iq,D2_GAB_GAB) 2247 Mmat2(iq,D2_RA_TA) = Mmat2(iq,D2_RA_TA) 2248 Mmat2(iq,D2_RA_TB) = Mmat2(iq,D2_RA_TB) 2249 Mmat2(iq,D2_GAA_TA) = Mmat2(iq,D2_GAA_TA) 2250 Mmat2(iq,D2_GAA_TB) = Mmat2(iq,D2_GAA_TB) 2251 Mmat2(iq,D2_GAB_TA) = Mmat2(iq,D2_GAB_TA) 2252 Mmat2(iq,D2_TA_TA) = Mmat2(iq,D2_TA_TA) 2253 Mmat2(iq,D2_TA_TB) = Mmat2(iq,D2_TA_TB) 2254 Amat3(iq,D3_RA_RA_RA) = 2.0d+0*rhoa*(-2.86875d-1*t11*t9 2255 + +2.86875d-1*t12*t7+1.1325d+0*s3a3(D3_RA_RA_RA) 2256 + -1.9125d-1*s2a3(D3_RA_RA_RA)-1.434375d-1*t16*s2f 2257 + +1.434375d-1*t16*s1f)*wght+3.0d+0*t13*wght+Amat3(iq, 2258 + D3_RA_RA_RA) 2259 Amat3(iq,D3_RA_RA_RB) = 2.0d+0*rhoa*(9.5625d-2*t11*t9 2260 + +1.1325d+0*s3a3(D3_RA_RA_RB)-4.781250000000001d-2*t16 2261 + *s2f+4.781249999999999d-2*t16*s1f-9.5625d-2*t12*t14) 2262 + *wght+2.0d+0*t15*wght+1.0d+0*t13*wght+Amat3(iq, 2263 + D3_RA_RA_RB) 2264 Cmat3(iq,D3_RA_RA_GAA) = Cmat3(iq,D3_RA_RA_GAA) 2265 Cmat3(iq,D3_RA_RA_GAB) = Cmat3(iq,D3_RA_RA_GAB) 2266 Cmat3(iq,D3_RA_RA_GBB) = Cmat3(iq,D3_RA_RA_GBB) 2267 Cmat3(iq,D3_RA_RB_GAA) = Cmat3(iq,D3_RA_RB_GAA) 2268 Cmat3(iq,D3_RA_RB_GAB) = Cmat3(iq,D3_RA_RB_GAB) 2269 Cmat3(iq,D3_RA_GAA_GAA) = Cmat3(iq,D3_RA_GAA_GAA) 2270 Cmat3(iq,D3_RA_GAA_GAB) = Cmat3(iq,D3_RA_GAA_GAB) 2271 Cmat3(iq,D3_RA_GAA_GBB) = Cmat3(iq,D3_RA_GAA_GBB) 2272 Cmat3(iq,D3_RA_GAB_GAB) = Cmat3(iq,D3_RA_GAB_GAB) 2273 Cmat3(iq,D3_RA_GAB_GBB) = Cmat3(iq,D3_RA_GAB_GBB) 2274 Cmat3(iq,D3_RA_GBB_GBB) = Cmat3(iq,D3_RA_GBB_GBB) 2275 Cmat3(iq,D3_GAA_GAA_GAA) = Cmat3(iq,D3_GAA_GAA_GAA) 2276 Cmat3(iq,D3_GAA_GAA_GAB) = Cmat3(iq,D3_GAA_GAA_GAB) 2277 Cmat3(iq,D3_GAA_GAA_GBB) = Cmat3(iq,D3_GAA_GAA_GBB) 2278 Cmat3(iq,D3_GAA_GAB_GAB) = Cmat3(iq,D3_GAA_GAB_GAB) 2279 Cmat3(iq,D3_GAA_GAB_GBB) = Cmat3(iq,D3_GAA_GAB_GBB) 2280 Cmat3(iq,D3_GAB_GAB_GAB) = Cmat3(iq,D3_GAB_GAB_GAB) 2281 Mmat3(iq,D3_RA_RA_TA) = Mmat3(iq,D3_RA_RA_TA) 2282 Mmat3(iq,D3_RA_RA_TB) = Mmat3(iq,D3_RA_RA_TB) 2283 Mmat3(iq,D3_RA_RB_TA) = Mmat3(iq,D3_RA_RB_TA) 2284 Mmat3(iq,D3_RA_GAA_TA) = Mmat3(iq,D3_RA_GAA_TA) 2285 Mmat3(iq,D3_RA_GAA_TB) = Mmat3(iq,D3_RA_GAA_TB) 2286 Mmat3(iq,D3_RA_GAB_TA) = Mmat3(iq,D3_RA_GAB_TA) 2287 Mmat3(iq,D3_RA_GAB_TB) = Mmat3(iq,D3_RA_GAB_TB) 2288 Mmat3(iq,D3_RA_GBB_TA) = Mmat3(iq,D3_RA_GBB_TA) 2289 Mmat3(iq,D3_RA_GBB_TB) = Mmat3(iq,D3_RA_GBB_TB) 2290 Mmat3(iq,D3_GAA_GAA_TA) = Mmat3(iq,D3_GAA_GAA_TA) 2291 Mmat3(iq,D3_GAA_GAA_TB) = Mmat3(iq,D3_GAA_GAA_TB) 2292 Mmat3(iq,D3_GAA_GAB_TA) = Mmat3(iq,D3_GAA_GAB_TA) 2293 Mmat3(iq,D3_GAA_GAB_TB) = Mmat3(iq,D3_GAA_GAB_TB) 2294 Mmat3(iq,D3_GAA_GBB_TA) = Mmat3(iq,D3_GAA_GBB_TA) 2295 Mmat3(iq,D3_GAB_GAB_TA) = Mmat3(iq,D3_GAB_GAB_TA) 2296 Mmat3(iq,D3_TA_TA_TA) = Mmat3(iq,D3_TA_TA_TA) 2297 Mmat3(iq,D3_TA_TA_TB) = Mmat3(iq,D3_TA_TA_TB) 2298 endif 2299 endif ! rhoa.gt.tol_rho 2300 else ! ipol.eq.1 2301 rhoa = rho(iq,R_A) 2302 rhob = rho(iq,R_B) 2303 gammaaa = rgamma(iq,G_AA) 2304 gammaab = rgamma(iq,G_AB) 2305 gammabb = rgamma(iq,G_BB) 2306 taua = tau(iq,T_A) 2307 taub = tau(iq,T_B) 2308 if (rhoa.gt.tol_rho.and.rhob.gt.tol_rho) then 2309 if (taua.gt.tol_rho.and.taub.gt.tol_rho) then 2310 t1 = rhob+rhoa 2311 t2 = param(1) 2312 sr(R_A) = rhoa 2313 sr(R_B) = 0.0d+0 2314 sg(G_AA) = gammaaa 2315 sg(G_AB) = 0.0d+0 2316 sg(G_BB) = 0.0d+0 2317 s1f = 0.0d0 2318 call dcopy(NCOL_AMAT,0.0d0,0,s1a,1) 2319 call dcopy(NCOL_AMAT2,0.0d0,0,s1a2,1) 2320 call dcopy(NCOL_AMAT3,0.0d0,0,s1a3,1) 2321 call dcopy(NCOL_CMAT,0.0d0,0,s1c,1) 2322 call dcopy(NCOL_CMAT2,0.0d0,0,s1c2,1) 2323 call dcopy(NCOL_CMAT3,0.0d0,0,s1c3,1) 2324 call nwxcm_c_mpbe_d3(t2,tol_rho,2,1,1.0d0,sr,sg,s1f,s1a, 2325 + s1a2,s1a3,s1c,s1c2,s1c3) 2326 t3 = s1f 2327 t4 = gammaaa**2 2328 t5 = 1/rhoa 2329 t6 = 1/t1 2330 t7 = 1/taua**2 2331 sr(R_A) = 0.0d+0 2332 sr(R_B) = rhob 2333 sg(G_AA) = 0.0d+0 2334 sg(G_AB) = 0.0d+0 2335 sg(G_BB) = gammabb 2336 s2f = 0.0d0 2337 call dcopy(NCOL_AMAT,0.0d0,0,s2a,1) 2338 call dcopy(NCOL_AMAT2,0.0d0,0,s2a2,1) 2339 call dcopy(NCOL_AMAT3,0.0d0,0,s2a3,1) 2340 call dcopy(NCOL_CMAT,0.0d0,0,s2c,1) 2341 call dcopy(NCOL_CMAT2,0.0d0,0,s2c2,1) 2342 call dcopy(NCOL_CMAT3,0.0d0,0,s2c3,1) 2343 call nwxcm_c_mpbe_d3(t2,tol_rho,2,1,1.0d0,sr,sg,s2f,s2a, 2344 + s2a2,s2a3,s2c,s2c2,s2c3) 2345 t8 = s2f 2346 t9 = gammabb**2 2347 t10 = 1/rhob 2348 t11 = 1/taub**2 2349 sr(R_A) = rhoa 2350 sr(R_B) = rhob 2351 sg(G_AA) = gammaaa 2352 sg(G_AB) = gammaab 2353 sg(G_BB) = gammabb 2354 s3f = 0.0d0 2355 call dcopy(NCOL_AMAT,0.0d0,0,s3a,1) 2356 call dcopy(NCOL_AMAT2,0.0d0,0,s3a2,1) 2357 call dcopy(NCOL_AMAT3,0.0d0,0,s3a3,1) 2358 call dcopy(NCOL_CMAT,0.0d0,0,s3c,1) 2359 call dcopy(NCOL_CMAT2,0.0d0,0,s3c2,1) 2360 call dcopy(NCOL_CMAT3,0.0d0,0,s3c3,1) 2361 call nwxcm_c_mpbe_d3(t2,tol_rho,ipol,1,1.0d0,sr,sg,s3f, 2362 + s3a,s3a2,s3a3,s3c,s3c2,s3c3) 2363 t12 = s3f 2364 t13 = 1.25d-1*gammaaa*t5+1.25d-1*gammabb*t10 2365 t14 = t13**2 2366 t15 = taub+taua 2367 t16 = 1/t15**2 2368 t17 = 5.3d-1*t14*t16+1.0d+0 2369 t18 = -2.390625d-2*t10*t11*t6*s2f*t9-2.390625d-2*s1f*t4 2370 + *t5*t6*t7+s3f*t17 2371 t19 = 1.0d+0*t18*wght 2372 t20 = 1/t1**2 2373 t21 = 2.390625d-2*t20*s1f*t4*t5*t7 2374 t22 = 1/rhoa**2 2375 t23 = s1a(D1_RA) 2376 t24 = 2.390625d-2*t10*t11*t20*s2f*t9 2377 t25 = s3a(D1_RA) 2378 t26 = -2.390625d-2*t23*t4*t5*t6*t7+2.390625d-2*t22*s1f 2379 + *t4*t6*t7+t17*t25+t24-1.325d-1*gammaaa*s3f*t13*t16*t22 2380 + +t21 2381 t27 = 1/rhob**2 2382 t28 = s2a(D1_RB) 2383 t29 = s3a(D1_RB) 2384 t30 = 2.390625d-2*t11*t27*t6*s2f*t9-2.390625d-2*t10*t11 2385 + *t28*t6*t9+t17*t29-1.325d-1*gammabb*s3f*t13*t16*t27 2386 + +t24+t21 2387 t31 = s1c(D1_GAA) 2388 t32 = -2.390625d-2*t31*t4-4.78125d-2*gammaaa*s1f 2389 t33 = 1.325d-1*s3f*t13*t16*t5 2390 t34 = s3c(D1_GAA) 2391 t35 = t17*t34 2392 t36 = s3c(D1_GAB) 2393 t37 = s2c(D1_GBB) 2394 t38 = -2.390625d-2*t37*t9-4.78125d-2*gammabb*s2f 2395 t39 = 1.325d-1*t10*s3f*t13*t16 2396 t40 = s3c(D1_GBB) 2397 t41 = t17*t40 2398 t42 = 1/taua**3 2399 t43 = 1/t15**3 2400 t44 = -1.0600000000000001d+0*s3f*t14*t43 2401 t45 = 4.78125d-2*s1f*t4*t42*t5*t6+t44 2402 t46 = 1/taub**3 2403 t47 = 4.78125d-2*t10*t46*t6*s2f*t9+t44 2404 t48 = 1/t1**3 2405 t49 = -4.78125d-2*s1f*t4*t48*t5*t7 2406 t50 = 1/rhoa**3 2407 t51 = s1a2(D2_RA_RA) 2408 t52 = -4.78125d-2*t10*t11*t48*s2f*t9 2409 t53 = 1/rhoa**4 2410 t54 = s3a2(D2_RA_RA) 2411 t55 = -2.390625d-2*t4*t5*t51*t6*t7-4.78125d-2*s1f*t4*t50 2412 + *t6*t7+4.78125d-2*t22*t23*t4*t6*t7+4.78125d-2*t20*t23 2413 + *t4*t5*t7-4.78125d-2*t20*t22*s1f*t4*t7+t17*t54 2414 + +1.6562500000000002d-2*s3f*t16*t4*t53+t52+2.65d-1 2415 + *gammaaa*s3f*t13*t16*t50+t49-2.65d-1*gammaaa*t13*t16 2416 + *t22*t25 2417 t56 = s3a2(D2_RA_RB) 2418 t57 = -2.390625d-2*t11*t20*t27*s2f*t9+2.390625d-2*t10 2419 + *t11*t20*t28*t9+2.390625d-2*t20*t23*t4*t5*t7 2420 + -2.390625d-2*t20*t22*s1f*t4*t7+t17*t56+t52+t49 2421 + -1.325d-1*gammaaa*t13*t16*t22*t29-1.325d-1*gammabb*t13 2422 + *t16*t25*t27+1.6562500000000002d-2*gammaaa*gammabb*s3f 2423 + *t16*t22*t27 2424 t58 = 1/rhob**3 2425 t59 = s2a2(D2_RB_RB) 2426 t60 = 1/rhob**4 2427 t61 = s3a2(D2_RB_RB) 2428 t62 = -4.78125d-2*t11*t58*t6*s2f*t9-4.78125d-2*t11*t20 2429 + *t27*s2f*t9+1.6562500000000002d-2*s3f*t16*t60*t9 2430 + -2.390625d-2*t10*t11*t59*t6*t9+4.78125d-2*t11*t27*t28 2431 + *t6*t9+4.78125d-2*t10*t11*t20*t28*t9+t17*t61+2.65d-1 2432 + *gammabb*s3f*t13*t16*t58+t52+t49-2.65d-1*gammabb*t13 2433 + *t16*t27*t29 2434 t63 = 1.0d+0*(-2.390625d-2*t31*t4*t5*t6*t7-4.78125d-2 2435 + *gammaaa*s1f*t5*t6*t7+t35+t33)*wght 2436 t64 = 4.78125d-2*gammaaa*t20*s1f*t5*t7 2437 t65 = 2.390625d-2*t20*t31*t4*t5*t7 2438 t66 = s1c2(D2_RA_GAA) 2439 t67 = s3c2(D2_RA_GAA) 2440 t68 = -2.390625d-2*t4*t5*t6*t66*t7-4.78125d-2*gammaaa 2441 + *t23*t5*t6*t7+2.390625d-2*t22*t31*t4*t6*t7+4.78125d-2 2442 + *gammaaa*t22*s1f*t6*t7+t17*t67+t65+t64 2443 + -1.6562500000000002d-2*gammaaa*s3f*t16*t50+1.325d-1 2444 + *t13*t16*t25*t5-1.325d-1*gammaaa*t13*t16*t22*t34 2445 + -1.325d-1*s3f*t13*t16*t22 2446 t69 = 1.0d+0*t17*t36*wght 2447 t70 = s3c2(D2_RA_GAB) 2448 t71 = t17*t70-1.325d-1*gammaaa*t13*t16*t22*t36 2449 t72 = 1.0d+0*(-2.390625d-2*t10*t11*t37*t6*t9-4.78125d-2 2450 + *gammabb*t10*t11*t6*s2f+t41+t39)*wght 2451 t73 = 4.78125d-2*gammabb*t10*t11*t20*s2f 2452 t74 = 2.390625d-2*t10*t11*t20*t37*t9 2453 t75 = s3c2(D2_RA_GBB) 2454 t76 = t17*t75+t74+t73-1.325d-1*gammaaa*t13*t16*t22*t40 2455 + +1.325d-1*t10*t13*t16*t25-1.6562500000000002d-2 2456 + *gammaaa*t10*s3f*t16*t22 2457 t77 = s3c2(D2_RB_GAA) 2458 t78 = t17*t77+t65+t64+1.325d-1*t13*t16*t29*t5 2459 + -1.6562500000000002d-2*gammabb*s3f*t16*t27*t5-1.325d-1 2460 + *gammabb*t13*t16*t27*t34 2461 t79 = s3c2(D2_RB_GAB) 2462 t80 = t17*t79-1.325d-1*gammabb*t13*t16*t27*t36 2463 t81 = s2c2(D2_RB_GBB) 2464 t82 = s3c2(D2_RB_GBB) 2465 t83 = -2.390625d-2*t10*t11*t6*t81*t9+2.390625d-2*t11*t27 2466 + *t37*t6*t9+t17*t82+4.78125d-2*gammabb*t11*t27*t6*s2f 2467 + +t74+t73-4.78125d-2*gammabb*t10*t11*t28*t6 2468 + -1.6562500000000002d-2*gammabb*s3f*t16*t58-1.325d-1 2469 + *gammabb*t13*t16*t27*t40+1.325d-1*t10*t13*t16*t29 2470 + -1.325d-1*s3f*t13*t16*t27 2471 t84 = s1c2(D2_GAA_GAA) 2472 t85 = -2.390625d-2*t4*t84-9.5625d-2*gammaaa*t31 2473 + -4.78125d-2*s1f 2474 t86 = 1.6562500000000002d-2*s3f*t16*t22 2475 t87 = 2.65d-1*t13*t16*t34*t5 2476 t88 = s3c2(D2_GAA_GAA) 2477 t89 = t17*t88 2478 t90 = s3c2(D2_GAA_GAB) 2479 t91 = t17*t90+1.325d-1*t13*t16*t36*t5 2480 t92 = s3c2(D2_GAA_GBB) 2481 t93 = t17*t92+1.325d-1*t13*t16*t40*t5 2482 + +1.6562500000000002d-2*t10*s3f*t16*t5+1.325d-1*t10*t13 2483 + *t16*t34 2484 t94 = s3c2(D2_GAB_GAB) 2485 t95 = s3c2(D2_GAB_GBB) 2486 t96 = s2c2(D2_GBB_GBB) 2487 t97 = -2.390625d-2*t9*t96-4.78125d-2*s2f-9.5625d-2 2488 + *gammabb*t37 2489 t98 = 1.6562500000000002d-2*s3f*t16*t27 2490 t99 = 2.65d-1*t10*t13*t16*t40 2491 t100 = s3c2(D2_GBB_GBB) 2492 t101 = t100*t17 2493 t102 = 1.0d+0*t45*wght 2494 t103 = -4.78125d-2*t20*s1f*t4*t42*t5 2495 t104 = -1.0600000000000001d+0*t14*t25*t43 2496 t105 = 2.65d-1*gammaaa*s3f*t13*t22*t43 2497 t106 = 4.78125d-2*t23*t4*t42*t5*t6-4.78125d-2*t22*s1f*t4 2498 + *t42*t6+t105+t104+t103 2499 t107 = 1.0d+0*t47*wght 2500 t108 = -4.78125d-2*t10*t20*t46*s2f*t9 2501 t109 = t108+t105+t104 2502 t110 = -1.0600000000000001d+0*t14*t29*t43 2503 t111 = 2.65d-1*gammabb*s3f*t13*t27*t43 2504 t112 = t111+t110+t103 2505 t113 = -4.78125d-2*t27*t46*t6*s2f*t9+4.78125d-2*t10*t28 2506 + *t46*t6*t9+t111+t110+t108 2507 t114 = -1.0600000000000001d+0*t14*t34*t43 2508 t115 = -2.65d-1*s3f*t13*t43*t5 2509 t116 = t115+t114 2510 t117 = -1.0600000000000001d+0*t1*t14*t36*t43*wght 2511 t118 = -1.0600000000000001d+0*t14*t40*t43 2512 t119 = -2.65d-1*t10*s3f*t13*t43 2513 t120 = t119+t118 2514 t121 = 1/taua**4 2515 t122 = 1/t15**4 2516 t123 = 3.18d+0*s3f*t122*t14 2517 t124 = 1/taub**4 2518 t125 = 1/t1**4 2519 t126 = 1.434375d-1*t125*s1f*t4*t5*t7 2520 t127 = 1.434375d-1*t10*t11*t125*s2f*t9 2521 t128 = 2.0d+0*t57*wght 2522 t129 = -9.5625d-2*gammaaa*s1f*t48*t5*t7 2523 t130 = -4.78125d-2*t31*t4*t48*t5*t7 2524 t131 = -9.5625d-2*gammabb*t10*t11*t48*s2f 2525 t132 = -4.78125d-2*t10*t11*t37*t48*t9 2526 t133 = 1.0d+0*(t89+t87+t86-2.390625d-2*t4*t5*t6*t7*t84 2527 + -9.5625d-2*gammaaa*t31*t5*t6*t7-4.78125d-2*s1f*t5*t6 2528 + *t7)*wght 2529 t134 = 4.78125d-2*t20*s1f*t5*t7 2530 t135 = 9.5625d-2*gammaaa*t20*t31*t5*t7 2531 t136 = 2.390625d-2*t20*t4*t5*t7*t84 2532 t137 = 1.0d+0*t91*wght 2533 t138 = 1.0d+0*t93*wght 2534 t139 = 1.0d+0*t17*t94*wght 2535 t140 = 1.325d-1*t10*t13*t16*t36*wght 2536 t141 = 1.0d+0*t17*t95*wght 2537 t142 = 1.0d+0*(t99+t98-2.390625d-2*t10*t11*t6*t9*t96 2538 + -4.78125d-2*t10*t11*t6*s2f-9.5625d-2*gammabb*t10*t11 2539 + *t37*t6+t101)*wght 2540 t143 = 4.78125d-2*t10*t11*t20*s2f 2541 t144 = 9.5625d-2*gammabb*t10*t11*t20*t37 2542 t145 = 2.390625d-2*t10*t11*t20*t9*t96 2543 t146 = 9.5625d-2*s1f*t4*t42*t48*t5 2544 t147 = -3.3125000000000004d-2*s3f*t4*t43*t53 2545 t148 = -1.0600000000000001d+0*t14*t43*t54 2546 t149 = -5.3d-1*gammaaa*s3f*t13*t43*t50 2547 t150 = 5.3d-1*gammaaa*t13*t22*t25*t43 2548 t151 = 9.5625d-2*t10*t46*t48*s2f*t9 2549 t152 = -1.0600000000000001d+0*t14*t43*t56 2550 t153 = -3.3125000000000004d-2*gammaaa*gammabb*s3f*t22 2551 + *t27*t43 2552 t154 = 2.65d-1*gammabb*t13*t25*t27*t43 2553 t155 = 2.65d-1*gammaaa*t13*t22*t29*t43 2554 t156 = -1.0600000000000001d+0*t14*t43*t61 2555 t157 = -3.3125000000000004d-2*s3f*t43*t60*t9 2556 t158 = -5.3d-1*gammabb*s3f*t13*t43*t58 2557 t159 = 5.3d-1*gammabb*t13*t27*t29*t43 2558 t160 = 1.0d+0*(4.78125d-2*t31*t4*t42*t5*t6+9.5625d-2 2559 + *gammaaa*s1f*t42*t5*t6+t115+t114)*wght 2560 t161 = -9.5625d-2*gammaaa*t20*s1f*t42*t5 2561 t162 = -4.78125d-2*t20*t31*t4*t42*t5 2562 t163 = 3.3125000000000004d-2*gammaaa*s3f*t43*t50 2563 t164 = -1.0600000000000001d+0*t14*t43*t67 2564 t165 = 2.65d-1*s3f*t13*t22*t43 2565 t166 = 2.65d-1*gammaaa*t13*t22*t34*t43 2566 t167 = -2.65d-1*t13*t25*t43*t5 2567 t168 = 1.0d+0*t116*wght 2568 t169 = -1.0600000000000001d+0*t14*t36*t43*wght 2569 t170 = 1.0d+0*t1*(2.65d-1*gammaaa*t13*t22*t36*t43 2570 + -1.0600000000000001d+0*t14*t43*t70)*wght+t169 2571 t171 = 1.0d+0*t120*wght 2572 t172 = -1.0600000000000001d+0*t14*t43*t75 2573 t173 = 3.3125000000000004d-2*gammaaa*t10*s3f*t22*t43 2574 t174 = -2.65d-1*t10*t13*t25*t43 2575 t175 = 2.65d-1*gammaaa*t13*t22*t40*t43 2576 t176 = 1.0d+0*(4.78125d-2*t10*t37*t46*t6*t9+9.5625d-2 2577 + *gammabb*t10*t46*t6*s2f+t119+t118)*wght 2578 t177 = -9.5625d-2*gammabb*t10*t20*t46*s2f 2579 t178 = -4.78125d-2*t10*t20*t37*t46*t9 2580 t179 = -1.0600000000000001d+0*t14*t43*t77 2581 t180 = 3.3125000000000004d-2*gammabb*s3f*t27*t43*t5 2582 t181 = 2.65d-1*gammabb*t13*t27*t34*t43 2583 t182 = -2.65d-1*t13*t29*t43*t5 2584 t183 = 1.0d+0*t1*(2.65d-1*gammabb*t13*t27*t36*t43 2585 + -1.0600000000000001d+0*t14*t43*t79)*wght+t169 2586 t184 = -1.0600000000000001d+0*t14*t43*t82 2587 t185 = 3.3125000000000004d-2*gammabb*s3f*t43*t58 2588 t186 = 2.65d-1*s3f*t13*t27*t43 2589 t187 = 2.65d-1*gammabb*t13*t27*t40*t43 2590 t188 = -2.65d-1*t10*t13*t29*t43 2591 t189 = -3.3125000000000004d-2*s3f*t22*t43 2592 t190 = -1.0600000000000001d+0*t14*t43*t88 2593 t191 = -5.3d-1*t13*t34*t43*t5 2594 t192 = 1.0d+0*t1*(-1.0600000000000001d+0*t14*t43*t90 2595 + -2.65d-1*t13*t36*t43*t5)*wght 2596 t193 = 1.0d+0*t1*(-1.0600000000000001d+0*t14*t43*t92 2597 + -2.65d-1*t13*t40*t43*t5-3.3125000000000004d-2*t10*s3f 2598 + *t43*t5-2.65d-1*t10*t13*t34*t43)*wght 2599 t194 = -1.0600000000000001d+0*t1*t14*t43*t94*wght 2600 t195 = -1.0600000000000001d+0*t1*t14*t43*t95*wght 2601 + -2.65d-1*t1*t10*t13*t36*t43*wght 2602 t196 = -1.0600000000000001d+0*t100*t14*t43 2603 t197 = -3.3125000000000004d-2*s3f*t27*t43 2604 t198 = -5.3d-1*t10*t13*t40*t43 2605 t199 = 3.18d+0*t122*t14*t34 2606 t200 = 7.95d-1*s3f*t122*t13*t5 2607 t201 = 1.0d+0*t1*(t200+t199)*wght 2608 t202 = 3.18d+0*t1*t122*t14*t36*wght 2609 t203 = 3.18d+0*t122*t14*t40 2610 t204 = 7.95d-1*t10*s3f*t122*t13 2611 t205 = 1.0d+0*t1*(t204+t203)*wght 2612 t206 = 1/t15**5 2613 t207 = -1.272d+1*s3f*t14*t206 2614 t208 = -1.272d+1*t1*s3f*t14*t206*wght 2615 fnc(iq) = 1.0d+0*t1*t18*wght+fnc(iq) 2616 Amat(iq,D1_RA) = 1.0d+0*t1*t26*wght+t19+Amat(iq,D1_RA) 2617 Amat(iq,D1_RB) = 1.0d+0*t1*t30*wght+t19+Amat(iq,D1_RB) 2618 Cmat(iq,D1_GAA) = 1.0d+0*t1*(t32*t5*t6*t7+t35+t33)*wght 2619 + +Cmat(iq,D1_GAA) 2620 Cmat(iq,D1_GAB) = 1.0d+0*t1*t17*t36*wght+Cmat(iq,D1_GAB) 2621 Cmat(iq,D1_GBB) = 1.0d+0*t1*(t10*t11*t38*t6+t41+t39) 2622 + *wght+Cmat(iq,D1_GBB) 2623 Mmat(iq,D1_TA) = 1.0d+0*t1*t45*wght+Mmat(iq,D1_TA) 2624 Mmat(iq,D1_TB) = 1.0d+0*t1*t47*wght+Mmat(iq,D1_TB) 2625 Amat2(iq,D2_RA_RA) = 1.0d+0*t1*t55*wght+2.0d+0*t26*wght 2626 + +Amat2(iq,D2_RA_RA) 2627 Amat2(iq,D2_RA_RB) = 1.0d+0*t1*t57*wght+1.0d+0*t30*wght 2628 + +1.0d+0*t26*wght+Amat2(iq,D2_RA_RB) 2629 Amat2(iq,D2_RB_RB) = 1.0d+0*t1*t62*wght+2.0d+0*t30*wght 2630 + +Amat2(iq,D2_RB_RB) 2631 Cmat2(iq,D2_RA_GAA) = 1.0d+0*t1*t68*wght+t63+Cmat2(iq, 2632 + D2_RA_GAA) 2633 Cmat2(iq,D2_RA_GAB) = 1.0d+0*t1*t71*wght+t69+Cmat2(iq, 2634 + D2_RA_GAB) 2635 Cmat2(iq,D2_RA_GBB) = 1.0d+0*t1*t76*wght+t72+Cmat2(iq, 2636 + D2_RA_GBB) 2637 Cmat2(iq,D2_RB_GAA) = 1.0d+0*t1*t78*wght+t63+Cmat2(iq, 2638 + D2_RB_GAA) 2639 Cmat2(iq,D2_RB_GAB) = 1.0d+0*t1*t80*wght+t69+Cmat2(iq, 2640 + D2_RB_GAB) 2641 Cmat2(iq,D2_RB_GBB) = 1.0d+0*t1*t83*wght+t72+Cmat2(iq, 2642 + D2_RB_GBB) 2643 Cmat2(iq,D2_GAA_GAA) = 1.0d+0*t1*(t89+t87+t86+t5*t6*t7 2644 + *t85)*wght+Cmat2(iq,D2_GAA_GAA) 2645 Cmat2(iq,D2_GAA_GAB) = 1.0d+0*t1*t91*wght+Cmat2(iq, 2646 + D2_GAA_GAB) 2647 Cmat2(iq,D2_GAA_GBB) = 1.0d+0*t1*t93*wght+Cmat2(iq, 2648 + D2_GAA_GBB) 2649 Cmat2(iq,D2_GAB_GAB) = 1.0d+0*t1*t17*t94*wght+Cmat2(iq, 2650 + D2_GAB_GAB) 2651 Cmat2(iq,D2_GAB_GBB) = 1.0d+0*t1*t17*t95*wght+1.325d-1 2652 + *t1*t10*t13*t16*t36*wght+Cmat2(iq,D2_GAB_GBB) 2653 Cmat2(iq,D2_GBB_GBB) = 1.0d+0*t1*(t99+t98+t10*t11*t6*t97 2654 + +t101)*wght+Cmat2(iq,D2_GBB_GBB) 2655 Mmat2(iq,D2_RA_TA) = 1.0d+0*t1*t106*wght+t102+Mmat2(iq, 2656 + D2_RA_TA) 2657 Mmat2(iq,D2_RA_TB) = 1.0d+0*t1*t109*wght+t107+Mmat2(iq, 2658 + D2_RA_TB) 2659 Mmat2(iq,D2_RB_TA) = 1.0d+0*t1*t112*wght+t102+Mmat2(iq, 2660 + D2_RB_TA) 2661 Mmat2(iq,D2_RB_TB) = 1.0d+0*t1*t113*wght+t107+Mmat2(iq, 2662 + D2_RB_TB) 2663 Mmat2(iq,D2_GAA_TA) = 1.0d+0*t1*(-2*t32*t42*t5*t6+t115 2664 + +t114)*wght+Mmat2(iq,D2_GAA_TA) 2665 Mmat2(iq,D2_GAA_TB) = 1.0d+0*t1*t116*wght+Mmat2(iq, 2666 + D2_GAA_TB) 2667 Mmat2(iq,D2_GAB_TA) = t117+Mmat2(iq,D2_GAB_TA) 2668 Mmat2(iq,D2_GAB_TB) = t117+Mmat2(iq,D2_GAB_TB) 2669 Mmat2(iq,D2_GBB_TA) = 1.0d+0*t1*t120*wght+Mmat2(iq, 2670 + D2_GBB_TA) 2671 Mmat2(iq,D2_GBB_TB) = 1.0d+0*t1*(-2*t10*t38*t46*t6+t119 2672 + +t118)*wght+Mmat2(iq,D2_GBB_TB) 2673 Mmat2(iq,D2_TA_TA) = 1.0d+0*t1*(t123-1.434375d-1*t121 2674 + *s1f*t4*t5*t6)*wght+Mmat2(iq,D2_TA_TA) 2675 Mmat2(iq,D2_TA_TB) = 3.18d+0*t1*s3f*t122*t14*wght+Mmat2 2676 + (iq,D2_TA_TB) 2677 Mmat2(iq,D2_TB_TB) = 1.0d+0*t1*(t123-1.434375d-1*t10 2678 + *t124*t6*s2f*t9)*wght+Mmat2(iq,D2_TB_TB) 2679 Amat3(iq,D3_RA_RA_RA) = 1.0d+0*t1*(1.434375d-1*s1f*t4 2680 + *t53*t6*t7+7.171875d-2*t22*t4*t51*t6*t7-1.434375d-1 2681 + *t23*t4*t50*t6*t7-2.390625d-2*s1a3(D3_RA_RA_RA)*t4*t5 2682 + *t6*t7+7.171875d-2*t20*t4*t5*t51*t7+1.434375d-1*t20 2683 + *s1f*t4*t50*t7-1.434375d-1*t23*t4*t48*t5*t7 2684 + +1.434375d-1*t22*s1f*t4*t48*t7-1.434375d-1*t20*t22*t23 2685 + *t4*t7-3.975d-1*gammaaa*t13*t16*t22*t54+4.96875d-2*t16 2686 + *t25*t4*t53-7.95d-1*gammaaa*s3f*t13*t16*t53+7.95d-1 2687 + *gammaaa*t13*t16*t25*t50-9.9375d-2*s3f*t16*t4/rhoa**5 2688 + +s3a3(D3_RA_RA_RA)*t17+t127+t126)*wght+3.0d+0*t55*wght 2689 + +Amat3(iq,D3_RA_RA_RA) 2690 Amat3(iq,D3_RA_RA_RB) = 1.0d+0*t1*(4.78125d-2*t11*t27 2691 + *t48*s2f*t9-4.78125d-2*t10*t11*t28*t48*t9+2.390625d-2 2692 + *t20*t4*t5*t51*t7+4.78125d-2*t20*s1f*t4*t50*t7 2693 + -9.5625d-2*t23*t4*t48*t5*t7+9.5625d-2*t22*s1f*t4*t48 2694 + *t7-4.78125d-2*t20*t22*t23*t4*t7-2.65d-1*gammaaa*t13 2695 + *t16*t22*t56-1.325d-1*gammabb*t13*t16*t27*t54 2696 + +1.6562500000000002d-2*t16*t29*t4*t53+2.65d-1*gammaaa 2697 + *t13*t16*t29*t50-3.3125000000000004d-2*gammaaa*gammabb 2698 + *s3f*t16*t27*t50+3.3125000000000004d-2*gammaaa*gammabb 2699 + *t16*t22*t25*t27+s3a3(D3_RA_RA_RB)*t17+t127+t126)*wght 2700 + +1.0d+0*t55*wght+t128+Amat3(iq,D3_RA_RA_RB) 2701 Amat3(iq,D3_RA_RB_RB) = 1.0d+0*t1*(4.78125d-2*t11*t20 2702 + *t58*s2f*t9+9.5625d-2*t11*t27*t48*s2f*t9 2703 + +1.6562500000000002d-2*t16*t25*t60*t9+2.390625d-2*t10 2704 + *t11*t20*t59*t9-9.5625d-2*t10*t11*t28*t48*t9 2705 + -4.78125d-2*t11*t20*t27*t28*t9-4.78125d-2*t23*t4*t48 2706 + *t5*t7+4.78125d-2*t22*s1f*t4*t48*t7-1.325d-1*gammaaa 2707 + *t13*t16*t22*t61+2.65d-1*gammabb*t13*t16*t25*t58 2708 + -3.3125000000000004d-2*gammaaa*gammabb*s3f*t16*t22*t58 2709 + -2.65d-1*gammabb*t13*t16*t27*t56+3.3125000000000004d-2 2710 + *gammaaa*gammabb*t16*t22*t27*t29+s3a3(D3_RA_RB_RB)*t17 2711 + +t127+t126)*wght+1.0d+0*t62*wght+t128+Amat3(iq, 2712 + D3_RA_RB_RB) 2713 Amat3(iq,D3_RB_RB_RB) = 1.0d+0*t1*(-2.390625d-2*t10*t11 2714 + *t6*s2a3(D3_RB_RB_RB)*t9+1.434375d-1*t11*t6*t60*s2f*t9 2715 + +1.434375d-1*t11*t20*t58*s2f*t9+1.434375d-1*t11*t27 2716 + *t48*s2f*t9+4.96875d-2*t16*t29*t60*t9+7.171875d-2*t11 2717 + *t27*t59*t6*t9-1.434375d-1*t11*t28*t58*t6*t9 2718 + +7.171875d-2*t10*t11*t20*t59*t9-1.434375d-1*t10*t11 2719 + *t28*t48*t9-1.434375d-1*t11*t20*t27*t28*t9-9.9375d-2 2720 + *s3f*t16*t9/rhob**5-3.975d-1*gammabb*t13*t16*t27*t61 2721 + -7.95d-1*gammabb*s3f*t13*t16*t60+7.95d-1*gammabb*t13 2722 + *t16*t29*t58+s3a3(D3_RB_RB_RB)*t17+t127+t126)*wght 2723 + +3.0d+0*t62*wght+Amat3(iq,D3_RB_RB_RB) 2724 Cmat3(iq,D3_RA_RA_GAA) = 1.0d+0*t1*(4.78125d-2*t22*t4*t6 2725 + *t66*t7+4.78125d-2*t20*t4*t5*t66*t7-4.78125d-2*gammaaa 2726 + *t5*t51*t6*t7-4.78125d-2*t31*t4*t50*t6*t7-9.5625d-2 2727 + *gammaaa*s1f*t50*t6*t7-2.390625d-2*s1c3(D3_RA_RA_GAA) 2728 + *t4*t5*t6*t7+9.5625d-2*gammaaa*t22*t23*t6*t7+9.5625d-2 2729 + *gammaaa*t20*t23*t5*t7-4.78125d-2*t20*t22*t31*t4*t7 2730 + -9.5625d-2*gammaaa*t20*t22*s1f*t7-2.65d-1*gammaaa*t13 2731 + *t16*t22*t67+1.325d-1*t13*t16*t5*t54 2732 + +1.6562500000000002d-2*t16*t34*t4*t53 2733 + +6.625000000000001d-2*gammaaa*s3f*t16*t53+2.65d-1 2734 + *gammaaa*t13*t16*t34*t50-3.3125000000000004d-2*gammaaa 2735 + *t16*t25*t50+2.65d-1*s3f*t13*t16*t50-2.65d-1*t13*t16 2736 + *t22*t25+s3c3(D3_RA_RA_GAA)*t17+t130+t129)*wght+2.0d+0 2737 + *t68*wght+Cmat3(iq,D3_RA_RA_GAA) 2738 Cmat3(iq,D3_RA_RA_GAB) = 2.0d+0*t71*wght+1.0d+0*t1*( 2739 + -2.65d-1*gammaaa*t13*t16*t22*t70+1.6562500000000002d-2 2740 + *t16*t36*t4*t53+2.65d-1*gammaaa*t13*t16*t36*t50+s3c3 2741 + (D3_RA_RA_GAB)*t17)*wght+Cmat3(iq,D3_RA_RA_GAB) 2742 Cmat3(iq,D3_RA_RA_GBB) = 2.0d+0*t76*wght+1.0d+0*t1*( 2743 + -2.65d-1*gammaaa*t13*t16*t22*t75+1.325d-1*t10*t13*t16 2744 + *t54+1.6562500000000002d-2*t16*t4*t40*t53+2.65d-1 2745 + *gammaaa*t13*t16*t40*t50+3.3125000000000004d-2*gammaaa 2746 + *t10*s3f*t16*t50-3.3125000000000004d-2*gammaaa*t10*t16 2747 + *t22*t25+s3c3(D3_RA_RA_GBB)*t17+t132+t131)*wght+Cmat3 2748 + (iq,D3_RA_RA_GBB) 2749 Cmat3(iq,D3_RA_RB_GAA) = 1.0d+0*t78*wght+1.0d+0*t1*( 2750 + -1.325d-1*gammaaa*t13*t16*t22*t77+2.390625d-2*t20*t4 2751 + *t5*t66*t7+4.78125d-2*gammaaa*t20*t23*t5*t7 2752 + -2.390625d-2*t20*t22*t31*t4*t7-4.78125d-2*gammaaa*t20 2753 + *t22*s1f*t7-1.325d-1*gammabb*t13*t16*t27*t67+1.325d-1 2754 + *t13*t16*t5*t56-1.6562500000000002d-2*gammaaa*t16*t29 2755 + *t50-1.6562500000000002d-2*gammabb*t16*t25*t27*t5 2756 + +1.6562500000000002d-2*gammaaa*gammabb*t16*t22*t27*t34 2757 + -1.325d-1*t13*t16*t22*t29+1.6562500000000002d-2 2758 + *gammabb*s3f*t16*t22*t27+s3c3(D3_RA_RB_GAA)*t17+t130 2759 + +t129)*wght+1.0d+0*t68*wght+Cmat3(iq,D3_RA_RB_GAA) 2760 Cmat3(iq,D3_RA_RB_GAB) = 1.0d+0*t80*wght+1.0d+0*t1*( 2761 + -1.325d-1*gammaaa*t13*t16*t22*t79-1.325d-1*gammabb*t13 2762 + *t16*t27*t70+1.6562500000000002d-2*gammaaa*gammabb*t16 2763 + *t22*t27*t36+s3c3(D3_RA_RB_GAB)*t17)*wght+1.0d+0*t71 2764 + *wght+Cmat3(iq,D3_RA_RB_GAB) 2765 Cmat3(iq,D3_RA_RB_GBB) = 1.0d+0*t1*(2.390625d-2*t10*t11 2766 + *t20*t81*t9-2.390625d-2*t11*t20*t27*t37*t9-1.325d-1 2767 + *gammaaa*t13*t16*t22*t82-4.78125d-2*gammabb*t11*t20 2768 + *t27*s2f-1.325d-1*gammabb*t13*t16*t27*t75 2769 + -1.6562500000000002d-2*gammabb*t16*t25*t58+1.325d-1 2770 + *t10*t13*t16*t56+1.6562500000000002d-2*gammaaa*gammabb 2771 + *t16*t22*t27*t40-1.6562500000000002d-2*gammaaa*t10*t16 2772 + *t22*t29+4.78125d-2*gammabb*t10*t11*t20*t28-1.325d-1 2773 + *t13*t16*t25*t27+1.6562500000000002d-2*gammaaa*s3f*t16 2774 + *t22*t27+s3c3(D3_RA_RB_GBB)*t17+t132+t131)*wght+1.0d+0 2775 + *t83*wght+1.0d+0*t76*wght+Cmat3(iq,D3_RA_RB_GBB) 2776 Cmat3(iq,D3_RB_RB_GAA) = 1.0d+0*t1* 2777 + (1.6562500000000002d-2*t16*t34*t60*t9-2.65d-1*gammabb 2778 + *t13*t16*t27*t77+1.325d-1*t13*t16*t5*t61 2779 + +3.3125000000000004d-2*gammabb*s3f*t16*t5*t58+2.65d-1 2780 + *gammabb*t13*t16*t34*t58-3.3125000000000004d-2*gammabb 2781 + *t16*t27*t29*t5+s3c3(D3_RB_RB_GAA)*t17+t130+t129)*wght 2782 + +2.0d+0*t78*wght+Cmat3(iq,D3_RB_RB_GAA) 2783 Cmat3(iq,D3_RB_RB_GAB) = 1.0d+0*t1* 2784 + (1.6562500000000002d-2*t16*t36*t60*t9-2.65d-1*gammabb 2785 + *t13*t16*t27*t79+2.65d-1*gammabb*t13*t16*t36*t58+s3c3 2786 + (D3_RB_RB_GAB)*t17)*wght+2.0d+0*t80*wght+Cmat3(iq, 2787 + D3_RB_RB_GAB) 2788 Cmat3(iq,D3_RB_RB_GBB) = 1.0d+0*t1*(4.78125d-2*t11*t27 2789 + *t6*t81*t9+4.78125d-2*t10*t11*t20*t81*t9-2.390625d-2 2790 + *t10*t11*t6*s2c3(D3_RB_RB_GBB)*t9 2791 + +1.6562500000000002d-2*t16*t40*t60*t9-4.78125d-2*t11 2792 + *t37*t58*t6*t9-4.78125d-2*t11*t20*t27*t37*t9-2.65d-1 2793 + *gammabb*t13*t16*t27*t82-9.5625d-2*gammabb*t11*t58*t6 2794 + *s2f-9.5625d-2*gammabb*t11*t20*t27*s2f+1.325d-1*t10 2795 + *t13*t16*t61+6.625000000000001d-2*gammabb*s3f*t16*t60 2796 + -4.78125d-2*gammabb*t10*t11*t59*t6+9.5625d-2*gammabb 2797 + *t11*t27*t28*t6+2.65d-1*gammabb*t13*t16*t40*t58 2798 + -3.3125000000000004d-2*gammabb*t16*t29*t58+2.65d-1*s3f 2799 + *t13*t16*t58-2.65d-1*t13*t16*t27*t29+9.5625d-2*gammabb 2800 + *t10*t11*t20*t28+s3c3(D3_RB_RB_GBB)*t17+t132+t131) 2801 + *wght+2.0d+0*t83*wght+Cmat3(iq,D3_RB_RB_GBB) 2802 Cmat3(iq,D3_RA_GAA_GAA) = 1.0d+0*t1*(-1.325d-1*gammaaa 2803 + *t13*t16*t22*t88+2.390625d-2*t22*t4*t6*t7*t84 2804 + -9.5625d-2*gammaaa*t5*t6*t66*t7-2.390625d-2*s1c3 2805 + (D3_RA_GAA_GAA)*t4*t5*t6*t7-4.78125d-2*t23*t5*t6*t7 2806 + +9.5625d-2*gammaaa*t22*t31*t6*t7+4.78125d-2*t22*s1f*t6 2807 + *t7+2.65d-1*t13*t16*t5*t67-3.3125000000000004d-2 2808 + *gammaaa*t16*t34*t50-3.3125000000000004d-2*s3f*t16*t50 2809 + -2.65d-1*t13*t16*t22*t34+1.6562500000000002d-2*t16*t22 2810 + *t25+s3c3(D3_RA_GAA_GAA)*t17+t136+t135+t134)*wght+t133 2811 + +Cmat3(iq,D3_RA_GAA_GAA) 2812 Cmat3(iq,D3_RA_GAA_GAB) = 1.0d+0*t1*(-1.325d-1*gammaaa 2813 + *t13*t16*t22*t90+1.325d-1*t13*t16*t5*t70 2814 + -1.6562500000000002d-2*gammaaa*t16*t36*t50-1.325d-1 2815 + *t13*t16*t22*t36+s3c3(D3_RA_GAA_GAB)*t17)*wght+t137 2816 + +Cmat3(iq,D3_RA_GAA_GAB) 2817 Cmat3(iq,D3_RA_GAA_GBB) = 1.0d+0*t1*(-1.325d-1*gammaaa 2818 + *t13*t16*t22*t92+1.325d-1*t13*t16*t5*t75+1.325d-1*t10 2819 + *t13*t16*t67-1.6562500000000002d-2*gammaaa*t16*t40*t50 2820 + +1.6562500000000002d-2*t10*t16*t25*t5-1.325d-1*t13*t16 2821 + *t22*t40-1.6562500000000002d-2*gammaaa*t10*t16*t22*t34 2822 + -1.6562500000000002d-2*t10*s3f*t16*t22+s3c3 2823 + (D3_RA_GAA_GBB)*t17)*wght+t138+Cmat3(iq,D3_RA_GAA_GBB) 2824 Cmat3(iq,D3_RA_GAB_GAB) = 1.0d+0*t1*(s3c3(D3_RA_GAB_GAB) 2825 + *t17-1.325d-1*gammaaa*t13*t16*t22*t94)*wght+t139+Cmat3 2826 + (iq,D3_RA_GAB_GAB) 2827 Cmat3(iq,D3_RA_GAB_GBB) = 1.0d+0*t1*(-1.325d-1*gammaaa 2828 + *t13*t16*t22*t95+1.325d-1*t10*t13*t16*t70 2829 + -1.6562500000000002d-2*gammaaa*t10*t16*t22*t36+s3c3 2830 + (D3_RA_GAB_GBB)*t17)*wght+t141+t140+Cmat3(iq, 2831 + D3_RA_GAB_GBB) 2832 Cmat3(iq,D3_RA_GBB_GBB) = 1.0d+0*t1*(2.65d-1*t10*t13*t16 2833 + *t75-3.3125000000000004d-2*gammaaa*t10*t16*t22*t40 2834 + +1.6562500000000002d-2*t16*t25*t27-1.325d-1*gammaaa 2835 + *t100*t13*t16*t22+s3c3(D3_RA_GBB_GBB)*t17+t145+t144 2836 + +t143)*wght+t142+Cmat3(iq,D3_RA_GBB_GBB) 2837 Cmat3(iq,D3_RB_GAA_GAA) = 1.0d+0*t1*(-1.325d-1*gammabb 2838 + *t13*t16*t27*t88+2.65d-1*t13*t16*t5*t77 2839 + -3.3125000000000004d-2*gammabb*t16*t27*t34*t5 2840 + +1.6562500000000002d-2*t16*t22*t29+s3c3(D3_RB_GAA_GAA) 2841 + *t17+t136+t135+t134)*wght+t133+Cmat3(iq,D3_RB_GAA_GAA) 2842 Cmat3(iq,D3_RB_GAA_GAB) = 1.0d+0*t1*(-1.325d-1*gammabb 2843 + *t13*t16*t27*t90+1.325d-1*t13*t16*t5*t79 2844 + -1.6562500000000002d-2*gammabb*t16*t27*t36*t5+s3c3 2845 + (D3_RB_GAA_GAB)*t17)*wght+t137+Cmat3(iq,D3_RB_GAA_GAB) 2846 Cmat3(iq,D3_RB_GAA_GBB) = 1.0d+0*t1*(-1.325d-1*gammabb 2847 + *t13*t16*t27*t92+1.325d-1*t13*t16*t5*t82+1.325d-1*t10 2848 + *t13*t16*t77-1.6562500000000002d-2*gammabb*t16*t34*t58 2849 + -1.6562500000000002d-2*gammabb*t16*t27*t40*t5 2850 + +1.6562500000000002d-2*t10*t16*t29*t5 2851 + -1.6562500000000002d-2*s3f*t16*t27*t5-1.325d-1*t13*t16 2852 + *t27*t34+s3c3(D3_RB_GAA_GBB)*t17)*wght+t138+Cmat3(iq, 2853 + D3_RB_GAA_GBB) 2854 Cmat3(iq,D3_RB_GAB_GAB) = 1.0d+0*t1*(s3c3(D3_RB_GAB_GAB) 2855 + *t17-1.325d-1*gammabb*t13*t16*t27*t94)*wght+t139+Cmat3 2856 + (iq,D3_RB_GAB_GAB) 2857 Cmat3(iq,D3_RB_GAB_GBB) = 1.0d+0*t1*(-1.325d-1*gammabb 2858 + *t13*t16*t27*t95+1.325d-1*t10*t13*t16*t79 2859 + -1.6562500000000002d-2*gammabb*t16*t36*t58-1.325d-1 2860 + *t13*t16*t27*t36+s3c3(D3_RB_GAB_GBB)*t17)*wght+t141 2861 + +t140+Cmat3(iq,D3_RB_GAB_GBB) 2862 Cmat3(iq,D3_RB_GBB_GBB) = 1.0d+0*t1*(2.390625d-2*t11*t27 2863 + *t6*t9*t96-2.390625d-2*t10*t11*t6*s2c3(D3_RB_GBB_GBB) 2864 + *t9+2.65d-1*t10*t13*t16*t82-9.5625d-2*gammabb*t10*t11 2865 + *t6*t81+4.78125d-2*t11*t27*t6*s2f+9.5625d-2*gammabb 2866 + *t11*t27*t37*t6-4.78125d-2*t10*t11*t28*t6 2867 + -3.3125000000000004d-2*gammabb*t16*t40*t58 2868 + -3.3125000000000004d-2*s3f*t16*t58-2.65d-1*t13*t16*t27 2869 + *t40+1.6562500000000002d-2*t16*t27*t29-1.325d-1 2870 + *gammabb*t100*t13*t16*t27+s3c3(D3_RB_GBB_GBB)*t17+t145 2871 + +t144+t143)*wght+t142+Cmat3(iq,D3_RB_GBB_GBB) 2872 Cmat3(iq,D3_GAA_GAA_GAA) = 1.0d+0*t1*(3.975d-1*t13*t16 2873 + *t5*t88+t5*t6*t7*(-1.434375d-1*gammaaa*t84-2.390625d-2 2874 + *s1c3(D3_GAA_GAA_GAA)*t4-1.434375d-1*t31)+4.96875d-2 2875 + *t16*t22*t34+s3c3(D3_GAA_GAA_GAA)*t17)*wght+Cmat3(iq, 2876 + D3_GAA_GAA_GAA) 2877 Cmat3(iq,D3_GAA_GAA_GAB) = 1.0d+0*t1*(2.65d-1*t13*t16*t5 2878 + *t90+1.6562500000000002d-2*t16*t22*t36+s3c3 2879 + (D3_GAA_GAA_GAB)*t17)*wght+Cmat3(iq,D3_GAA_GAA_GAB) 2880 Cmat3(iq,D3_GAA_GAA_GBB) = 1.0d+0*t1*(2.65d-1*t13*t16*t5 2881 + *t92+1.325d-1*t10*t13*t16*t88+3.3125000000000004d-2 2882 + *t10*t16*t34*t5+1.6562500000000002d-2*t16*t22*t40+s3c3 2883 + (D3_GAA_GAA_GBB)*t17)*wght+Cmat3(iq,D3_GAA_GAA_GBB) 2884 Cmat3(iq,D3_GAA_GAB_GAB) = 1.0d+0*t1*(1.325d-1*t13*t16 2885 + *t5*t94+s3c3(D3_GAA_GAB_GAB)*t17)*wght+Cmat3(iq, 2886 + D3_GAA_GAB_GAB) 2887 Cmat3(iq,D3_GAA_GAB_GBB) = 1.0d+0*t1*(1.325d-1*t13*t16 2888 + *t5*t95+1.325d-1*t10*t13*t16*t90+1.6562500000000002d-2 2889 + *t10*t16*t36*t5+s3c3(D3_GAA_GAB_GBB)*t17)*wght+Cmat3 2890 + (iq,D3_GAA_GAB_GBB) 2891 Cmat3(iq,D3_GAA_GBB_GBB) = 1.0d+0*t1*(2.65d-1*t10*t13 2892 + *t16*t92+3.3125000000000004d-2*t10*t16*t40*t5+1.325d-1 2893 + *t100*t13*t16*t5+1.6562500000000002d-2*t16*t27*t34 2894 + +s3c3(D3_GAA_GBB_GBB)*t17)*wght+Cmat3(iq,D3_GAA_GBB_GBB) 2895 Cmat3(iq,D3_GAB_GAB_GAB) = 1.0d+0*t1*s3c3(D3_GAB_GAB_GAB 2896 + )*t17*wght+Cmat3(iq,D3_GAB_GAB_GAB) 2897 Cmat3(iq,D3_GAB_GAB_GBB) = 1.325d-1*t1*t10*t13*t16*t94 2898 + *wght+1.0d+0*t1*s3c3(D3_GAB_GAB_GBB)*t17*wght+Cmat3 2899 + (iq,D3_GAB_GAB_GBB) 2900 Cmat3(iq,D3_GAB_GBB_GBB) = 2.65d-1*t1*t10*t13*t16*t95 2901 + *wght+1.6562500000000002d-2*t1*t16*t27*t36*wght+1.0d+0 2902 + *t1*s3c3(D3_GAB_GBB_GBB)*t17*wght+Cmat3(iq, 2903 + D3_GAB_GBB_GBB) 2904 Cmat3(iq,D3_GBB_GBB_GBB) = 1.0d+0*t1*(t10*t11*t6*( 2905 + -1.434375d-1*gammabb*t96-2.390625d-2*s2c3 2906 + (D3_GBB_GBB_GBB)*t9-1.434375d-1*t37)+4.96875d-2*t16 2907 + *t27*t40+s3c3(D3_GBB_GBB_GBB)*t17+3.975d-1*t10*t100 2908 + *t13*t16)*wght+Cmat3(iq,D3_GBB_GBB_GBB) 2909 Mmat3(iq,D3_RA_RA_TA) = 1.0d+0*t1*(4.78125d-2*t4*t42*t5 2910 + *t51*t6+9.5625d-2*s1f*t4*t42*t50*t6-9.5625d-2*t22*t23 2911 + *t4*t42*t6-9.5625d-2*t20*t23*t4*t42*t5+9.5625d-2*t20 2912 + *t22*s1f*t4*t42+t150+t149+t148+t147+t146)*wght+2.0d+0 2913 + *t106*wght+Mmat3(iq,D3_RA_RA_TA) 2914 Mmat3(iq,D3_RA_RA_TB) = 1.0d+0*t1*(t151+t150+t149+t148 2915 + +t147)*wght+2.0d+0*t109*wght+Mmat3(iq,D3_RA_RA_TB) 2916 Mmat3(iq,D3_RA_RB_TA) = 1.0d+0*t1*(-4.78125d-2*t20*t23 2917 + *t4*t42*t5+4.78125d-2*t20*t22*s1f*t4*t42+t155+t154 2918 + +t153+t152+t146)*wght+1.0d+0*t112*wght+1.0d+0*t106 2919 + *wght+Mmat3(iq,D3_RA_RB_TA) 2920 Mmat3(iq,D3_RA_RB_TB) = 1.0d+0*t1*(4.78125d-2*t20*t27 2921 + *t46*s2f*t9-4.78125d-2*t10*t20*t28*t46*t9+t155+t154 2922 + +t153+t152+t151)*wght+1.0d+0*t113*wght+1.0d+0*t109 2923 + *wght+Mmat3(iq,D3_RA_RB_TB) 2924 Mmat3(iq,D3_RB_RB_TA) = 1.0d+0*t1*(t159+t158+t157+t156 2925 + +t146)*wght+2.0d+0*t112*wght+Mmat3(iq,D3_RB_RB_TA) 2926 Mmat3(iq,D3_RB_RB_TB) = 1.0d+0*t1*(9.5625d-2*t46*t58*t6 2927 + *s2f*t9+9.5625d-2*t20*t27*t46*s2f*t9+4.78125d-2*t10 2928 + *t46*t59*t6*t9-9.5625d-2*t27*t28*t46*t6*t9-9.5625d-2 2929 + *t10*t20*t28*t46*t9+t159+t158+t157+t156+t151)*wght 2930 + +2.0d+0*t113*wght+Mmat3(iq,D3_RB_RB_TB) 2931 Mmat3(iq,D3_RA_GAA_TA) = 1.0d+0*t1*(4.78125d-2*t4*t42*t5 2932 + *t6*t66+9.5625d-2*gammaaa*t23*t42*t5*t6-4.78125d-2*t22 2933 + *t31*t4*t42*t6-9.5625d-2*gammaaa*t22*s1f*t42*t6+t167 2934 + +t166+t165+t164+t163+t162+t161)*wght+t160+Mmat3(iq, 2935 + D3_RA_GAA_TA) 2936 Mmat3(iq,D3_RA_GAA_TB) = 1.0d+0*t1*(t167+t166+t165+t164 2937 + +t163)*wght+t168+Mmat3(iq,D3_RA_GAA_TB) 2938 Mmat3(iq,D3_RA_GAB_TA) = t170+Mmat3(iq,D3_RA_GAB_TA) 2939 Mmat3(iq,D3_RA_GAB_TB) = t170+Mmat3(iq,D3_RA_GAB_TB) 2940 Mmat3(iq,D3_RA_GBB_TA) = 1.0d+0*t1*(t175+t174+t173+t172) 2941 + *wght+t171+Mmat3(iq,D3_RA_GBB_TA) 2942 Mmat3(iq,D3_RA_GBB_TB) = 1.0d+0*t1*(t178+t177+t175+t174 2943 + +t173+t172)*wght+t176+Mmat3(iq,D3_RA_GBB_TB) 2944 Mmat3(iq,D3_RB_GAA_TA) = 1.0d+0*t1*(t182+t181+t180+t179 2945 + +t162+t161)*wght+t160+Mmat3(iq,D3_RB_GAA_TA) 2946 Mmat3(iq,D3_RB_GAA_TB) = 1.0d+0*t1*(t182+t181+t180+t179) 2947 + *wght+t168+Mmat3(iq,D3_RB_GAA_TB) 2948 Mmat3(iq,D3_RB_GAB_TA) = t183+Mmat3(iq,D3_RB_GAB_TA) 2949 Mmat3(iq,D3_RB_GAB_TB) = t183+Mmat3(iq,D3_RB_GAB_TB) 2950 Mmat3(iq,D3_RB_GBB_TA) = 1.0d+0*t1*(t188+t187+t186+t185 2951 + +t184)*wght+t171+Mmat3(iq,D3_RB_GBB_TA) 2952 Mmat3(iq,D3_RB_GBB_TB) = 1.0d+0*t1*(4.78125d-2*t10*t46 2953 + *t6*t81*t9-4.78125d-2*t27*t37*t46*t6*t9-9.5625d-2 2954 + *gammabb*t27*t46*t6*s2f+9.5625d-2*gammabb*t10*t28*t46 2955 + *t6+t188+t187+t186+t185+t184+t178+t177)*wght+t176 2956 + +Mmat3(iq,D3_RB_GBB_TB) 2957 Mmat3(iq,D3_RA_TA_TA) = 1.0d+0*t1*(-2*t42*t5*t6*t85+t191 2958 + +t190+t189)*wght+Mmat3(iq,D3_RA_TA_TA) 2959 Mmat3(iq,D3_RA_TA_TB) = 1.0d+0*t1*(t191+t190+t189)*wght 2960 + +Mmat3(iq,D3_RA_TA_TB) 2961 Mmat3(iq,D3_RA_TB_TB) = t192+Mmat3(iq,D3_RA_TB_TB) 2962 Mmat3(iq,D3_RB_TA_TA) = t192+Mmat3(iq,D3_RB_TA_TA) 2963 Mmat3(iq,D3_RB_TA_TB) = t193+Mmat3(iq,D3_RB_TA_TB) 2964 Mmat3(iq,D3_RB_TB_TB) = t193+Mmat3(iq,D3_RB_TB_TB) 2965 Mmat3(iq,D3_GAA_GAA_TA) = t194+Mmat3(iq,D3_GAA_GAA_TA) 2966 Mmat3(iq,D3_GAA_GAA_TB) = t194+Mmat3(iq,D3_GAA_GAA_TB) 2967 Mmat3(iq,D3_GAA_GAB_TA) = t195+Mmat3(iq,D3_GAA_GAB_TA) 2968 Mmat3(iq,D3_GAA_GAB_TB) = t195+Mmat3(iq,D3_GAA_GAB_TB) 2969 Mmat3(iq,D3_GAA_GBB_TA) = 1.0d+0*t1*(t198+t197+t196) 2970 + *wght+Mmat3(iq,D3_GAA_GBB_TA) 2971 Mmat3(iq,D3_GAA_GBB_TB) = 1.0d+0*t1*(-2*t10*t46*t6*t97 2972 + +t198+t197+t196)*wght+Mmat3(iq,D3_GAA_GBB_TB) 2973 Mmat3(iq,D3_GAB_GAB_TA) = 1.0d+0*t1*(6*t121*t32*t5*t6 2974 + +t200+t199)*wght+Mmat3(iq,D3_GAB_GAB_TA) 2975 Mmat3(iq,D3_GAB_GAB_TB) = t201+Mmat3(iq,D3_GAB_GAB_TB) 2976 Mmat3(iq,D3_GAB_GBB_TA) = t201+Mmat3(iq,D3_GAB_GBB_TA) 2977 Mmat3(iq,D3_GAB_GBB_TB) = t202+Mmat3(iq,D3_GAB_GBB_TB) 2978 Mmat3(iq,D3_GBB_GBB_TA) = t202+Mmat3(iq,D3_GBB_GBB_TA) 2979 Mmat3(iq,D3_GBB_GBB_TB) = t202+Mmat3(iq,D3_GBB_GBB_TB) 2980 Mmat3(iq,D3_GAA_TA_TA) = t205+Mmat3(iq,D3_GAA_TA_TA) 2981 Mmat3(iq,D3_GAA_TA_TB) = t205+Mmat3(iq,D3_GAA_TA_TB) 2982 Mmat3(iq,D3_GAA_TB_TB) = 1.0d+0*t1*(6*t10*t124*t38*t6 2983 + +t204+t203)*wght+Mmat3(iq,D3_GAA_TB_TB) 2984 Mmat3(iq,D3_GAB_TA_TA) = 1.0d+0*t1*(5.7375d-1*s1f*t4*t5 2985 + *t6/taua**5+t207)*wght+Mmat3(iq,D3_GAB_TA_TA) 2986 Mmat3(iq,D3_GAB_TA_TB) = t208+Mmat3(iq,D3_GAB_TA_TB) 2987 Mmat3(iq,D3_GAB_TB_TB) = t208+Mmat3(iq,D3_GAB_TB_TB) 2988 Mmat3(iq,D3_GBB_TA_TA) = 1.0d+0*t1*(5.7375d-1*t10*t6*s2f 2989 + *t9/taub**5+t207)*wght+Mmat3(iq,D3_GBB_TA_TA) 2990 elseif (taua.gt.tol_rho.and.taub.le.tol_rho) then 2991 t1 = rhob+rhoa 2992 t2 = param(1) 2993 t3 = 4.0d-50*rhob 2994 sr(R_A) = 0.0d+0 2995 sr(R_B) = rhob 2996 sg(G_AA) = 0.0d+0 2997 sg(G_AB) = 0.0d+0 2998 sg(G_BB) = t3 2999 s1f = 0.0d0 3000 call dcopy(NCOL_AMAT,0.0d0,0,s1a,1) 3001 call dcopy(NCOL_AMAT2,0.0d0,0,s1a2,1) 3002 call dcopy(NCOL_AMAT3,0.0d0,0,s1a3,1) 3003 call dcopy(NCOL_CMAT,0.0d0,0,s1c,1) 3004 call dcopy(NCOL_CMAT2,0.0d0,0,s1c2,1) 3005 call dcopy(NCOL_CMAT3,0.0d0,0,s1c3,1) 3006 call nwxcm_c_mpbe_d3(t2,tol_rho,2,1,1.0d0,sr,sg,s1f,s1a, 3007 + s1a2,s1a3,s1c,s1c2,s1c3) 3008 t4 = s1f 3009 t5 = 1/t1 3010 sr(R_A) = rhoa 3011 sr(R_B) = 0.0d+0 3012 sg(G_AA) = gammaaa 3013 sg(G_AB) = 0.0d+0 3014 sg(G_BB) = 0.0d+0 3015 s2f = 0.0d0 3016 call dcopy(NCOL_AMAT,0.0d0,0,s2a,1) 3017 call dcopy(NCOL_AMAT2,0.0d0,0,s2a2,1) 3018 call dcopy(NCOL_AMAT3,0.0d0,0,s2a3,1) 3019 call dcopy(NCOL_CMAT,0.0d0,0,s2c,1) 3020 call dcopy(NCOL_CMAT2,0.0d0,0,s2c2,1) 3021 call dcopy(NCOL_CMAT3,0.0d0,0,s2c3,1) 3022 call nwxcm_c_mpbe_d3(t2,tol_rho,2,1,1.0d0,sr,sg,s2f,s2a, 3023 + s2a2,s2a3,s2c,s2c2,s2c3) 3024 t6 = s2f 3025 t7 = gammaaa**2 3026 t8 = 1/rhoa 3027 t9 = 1/taua**2 3028 sr(R_A) = rhoa 3029 sr(R_B) = rhob 3030 sg(G_AA) = gammaaa 3031 sg(G_AB) = 0 3032 sg(G_BB) = t3 3033 s3f = 0.0d0 3034 call dcopy(NCOL_AMAT,0.0d0,0,s3a,1) 3035 call dcopy(NCOL_AMAT2,0.0d0,0,s3a2,1) 3036 call dcopy(NCOL_AMAT3,0.0d0,0,s3a3,1) 3037 call dcopy(NCOL_CMAT,0.0d0,0,s3c,1) 3038 call dcopy(NCOL_CMAT2,0.0d0,0,s3c2,1) 3039 call dcopy(NCOL_CMAT3,0.0d0,0,s3c3,1) 3040 call nwxcm_c_mpbe_d3(t2,tol_rho,ipol,1,1.0d0,sr,sg,s3f, 3041 + s3a,s3a2,s3a3,s3c,s3c2,s3c3) 3042 t10 = s3f 3043 t11 = 1.25d-1*gammaaa*t8+5.0d-51 3044 t12 = t11**2 3045 t13 = taua+1.0d-50 3046 t14 = 1/t13**2 3047 t15 = 5.3d-1*t12*t14+1.0d+0 3048 t16 = -2.390625d-2*t5*s2f*t7*t8*t9-3.825d-1*rhob*s1f*t5 3049 + +s3f*t15 3050 t17 = 1.0d+0*t16*wght 3051 t18 = 1/t1**2 3052 t19 = 3.825d-1*rhob*t18*s1f 3053 t20 = 2.390625d-2*t18*s2f*t7*t8*t9 3054 t21 = 1/rhoa**2 3055 t22 = s2a(D1_RA) 3056 t23 = s3a(D1_RA) 3057 t24 = -2.390625d-2*t22*t5*t7*t8*t9+2.390625d-2*t21*t5 3058 + *s2f*t7*t9+t15*t23-1.325d-1*gammaaa*s3f*t11*t14*t21 3059 + +t20+t19 3060 t25 = s1a(D1_RB) 3061 t26 = s3a(D1_RB) 3062 t27 = -3.825d-1*s1f*t5-3.825d-1*rhob*t25*t5+t15*t26+t20 3063 + +t19 3064 t28 = s2c(D1_GAA) 3065 t29 = -2.390625d-2*t28*t7-4.78125d-2*gammaaa*s2f 3066 t30 = 1.325d-1*s3f*t11*t14*t8 3067 t31 = s3c(D1_GAA) 3068 t32 = t15*t31 3069 t33 = 1/taua**3 3070 t34 = 1/t13**3 3071 t35 = 4.78125d-2*t33*t5*s2f*t7*t8-1.0600000000000001d+0 3072 + *s3f*t12*t34 3073 t36 = 1/t1**3 3074 t37 = -7.65d-1*rhob*t36*s1f 3075 t38 = -4.78125d-2*t36*s2f*t7*t8*t9 3076 t39 = 1/rhoa**3 3077 t40 = s2a2(D2_RA_RA) 3078 t41 = 1/rhoa**4 3079 t42 = s3a2(D2_RA_RA) 3080 t43 = -2.390625d-2*t40*t5*t7*t8*t9+4.78125d-2*t18*t22*t7 3081 + *t8*t9-4.78125d-2*t39*t5*s2f*t7*t9-4.78125d-2*t18*t21 3082 + *s2f*t7*t9+4.78125d-2*t21*t22*t5*t7*t9 3083 + +1.6562500000000002d-2*s3f*t14*t41*t7+t15*t42+2.65d-1 3084 + *gammaaa*s3f*t11*t14*t39+t38+t37-2.65d-1*gammaaa*t11 3085 + *t14*t21*t23 3086 t44 = s3a2(D2_RA_RB) 3087 t45 = 2.390625d-2*t18*t22*t7*t8*t9-2.390625d-2*t18*t21 3088 + *s2f*t7*t9+t15*t44+3.825d-1*t18*s1f+t38+t37-1.325d-1 3089 + *gammaaa*t11*t14*t21*t26+3.825d-1*rhob*t18*t25 3090 t46 = s1a2(D2_RB_RB) 3091 t47 = s3a2(D2_RB_RB) 3092 t48 = -3.825d-1*rhob*t46*t5-7.65d-1*t25*t5+t15*t47 3093 + +7.65d-1*t18*s1f+t38+t37+7.65d-1*rhob*t18*t25 3094 t49 = 1.0d+0*(-2.390625d-2*t28*t5*t7*t8*t9-4.78125d-2 3095 + *gammaaa*t5*s2f*t8*t9+t32+t30)*wght 3096 t50 = 4.78125d-2*gammaaa*t18*s2f*t8*t9 3097 t51 = 2.390625d-2*t18*t28*t7*t8*t9 3098 t52 = s2c2(D2_RA_GAA) 3099 t53 = s3c2(D2_RA_GAA) 3100 t54 = -2.390625d-2*t5*t52*t7*t8*t9-4.78125d-2*gammaaa 3101 + *t22*t5*t8*t9+2.390625d-2*t21*t28*t5*t7*t9+4.78125d-2 3102 + *gammaaa*t21*t5*s2f*t9+1.325d-1*t11*t14*t23*t8+t15*t53 3103 + +t51+t50-1.6562500000000002d-2*gammaaa*s3f*t14*t39 3104 + -1.325d-1*gammaaa*t11*t14*t21*t31-1.325d-1*s3f*t11*t14 3105 + *t21 3106 t55 = s3c2(D2_RB_GAA) 3107 t56 = 1.325d-1*t11*t14*t26*t8+t15*t55+t51+t50 3108 t57 = s2c2(D2_GAA_GAA) 3109 t58 = -2.390625d-2*t57*t7-4.78125d-2*s2f-9.5625d-2 3110 + *gammaaa*t28 3111 t59 = 1.6562500000000002d-2*s3f*t14*t21 3112 t60 = 2.65d-1*t11*t14*t31*t8 3113 t61 = s3c2(D2_GAA_GAA) 3114 t62 = t15*t61 3115 t63 = 1.0d+0*t35*wght 3116 t64 = -4.78125d-2*t18*t33*s2f*t7*t8 3117 t65 = 4.78125d-2*t22*t33*t5*t7*t8-4.78125d-2*t21*t33*t5 3118 + *s2f*t7+t64-1.0600000000000001d+0*t12*t23*t34+2.65d-1 3119 + *gammaaa*s3f*t11*t21*t34 3120 t66 = t64-1.0600000000000001d+0*t12*t26*t34 3121 t67 = -1.0600000000000001d+0*t12*t31*t34 3122 t68 = -2.65d-1*s3f*t11*t34*t8 3123 t69 = 1/taua**4 3124 t70 = 1/t13**4 3125 t71 = 1/t1**4 3126 t72 = 2.2949999999999998d+0*rhob*s1f*t71 3127 t73 = 1.434375d-1*s2f*t7*t71*t8*t9 3128 t74 = 2.0d+0*t45*wght 3129 t75 = -9.5625d-2*gammaaa*t36*s2f*t8*t9 3130 t76 = -4.78125d-2*t28*t36*t7*t8*t9 3131 t77 = 1.0d+0*(-2.390625d-2*t5*t57*t7*t8*t9-4.78125d-2*t5 3132 + *s2f*t8*t9-9.5625d-2*gammaaa*t28*t5*t8*t9+t62+t60+t59) 3133 + *wght 3134 t78 = 4.78125d-2*t18*s2f*t8*t9 3135 t79 = 9.5625d-2*gammaaa*t18*t28*t8*t9 3136 t80 = 2.390625d-2*t18*t57*t7*t8*t9 3137 t81 = 9.5625d-2*t33*t36*s2f*t7*t8 3138 t82 = 1.0d+0*(4.78125d-2*t28*t33*t5*t7*t8+9.5625d-2 3139 + *gammaaa*t33*t5*s2f*t8+t68+t67)*wght 3140 t83 = -9.5625d-2*gammaaa*t18*t33*s2f*t8 3141 t84 = -4.78125d-2*t18*t28*t33*t7*t8 3142 fnc(iq) = 1.0d+0*t1*t16*wght+fnc(iq) 3143 Amat(iq,D1_RA) = 1.0d+0*t1*t24*wght+t17+Amat(iq,D1_RA) 3144 Amat(iq,D1_RB) = 1.0d+0*t1*t27*wght+t17+Amat(iq,D1_RB) 3145 Cmat(iq,D1_GAA) = 1.0d+0*t1*(t29*t5*t8*t9+t32+t30)*wght 3146 + +Cmat(iq,D1_GAA) 3147 Cmat(iq,D1_GAB) = Cmat(iq,D1_GAB) 3148 Cmat(iq,D1_GBB) = Cmat(iq,D1_GBB) 3149 Mmat(iq,D1_TA) = 1.0d+0*t1*t35*wght+Mmat(iq,D1_TA) 3150 Mmat(iq,D1_TB) = Mmat(iq,D1_TB) 3151 Amat2(iq,D2_RA_RA) = 1.0d+0*t1*t43*wght+2.0d+0*t24*wght 3152 + +Amat2(iq,D2_RA_RA) 3153 Amat2(iq,D2_RA_RB) = 1.0d+0*t1*t45*wght+1.0d+0*t27*wght 3154 + +1.0d+0*t24*wght+Amat2(iq,D2_RA_RB) 3155 Amat2(iq,D2_RB_RB) = 1.0d+0*t1*t48*wght+2.0d+0*t27*wght 3156 + +Amat2(iq,D2_RB_RB) 3157 Cmat2(iq,D2_RA_GAA) = 1.0d+0*t1*t54*wght+t49+Cmat2(iq, 3158 + D2_RA_GAA) 3159 Cmat2(iq,D2_RA_GAB) = Cmat2(iq,D2_RA_GAB) 3160 Cmat2(iq,D2_RA_GBB) = Cmat2(iq,D2_RA_GBB) 3161 Cmat2(iq,D2_RB_GAA) = 1.0d+0*t1*t56*wght+t49+Cmat2(iq, 3162 + D2_RB_GAA) 3163 Cmat2(iq,D2_RB_GAB) = Cmat2(iq,D2_RB_GAB) 3164 Cmat2(iq,D2_RB_GBB) = Cmat2(iq,D2_RB_GBB) 3165 Cmat2(iq,D2_GAA_GAA) = 1.0d+0*t1*(t5*t58*t8*t9+t62+t60 3166 + +t59)*wght+Cmat2(iq,D2_GAA_GAA) 3167 Cmat2(iq,D2_GAA_GAB) = Cmat2(iq,D2_GAA_GAB) 3168 Cmat2(iq,D2_GAA_GBB) = Cmat2(iq,D2_GAA_GBB) 3169 Cmat2(iq,D2_GAB_GAB) = Cmat2(iq,D2_GAB_GAB) 3170 Cmat2(iq,D2_GAB_GBB) = Cmat2(iq,D2_GAB_GBB) 3171 Cmat2(iq,D2_GBB_GBB) = Cmat2(iq,D2_GBB_GBB) 3172 Mmat2(iq,D2_RA_TA) = 1.0d+0*t1*t65*wght+t63+Mmat2(iq, 3173 + D2_RA_TA) 3174 Mmat2(iq,D2_RA_TB) = Mmat2(iq,D2_RA_TB) 3175 Mmat2(iq,D2_RB_TA) = 1.0d+0*t1*t66*wght+t63+Mmat2(iq, 3176 + D2_RB_TA) 3177 Mmat2(iq,D2_RB_TB) = Mmat2(iq,D2_RB_TB) 3178 Mmat2(iq,D2_GAA_TA) = 1.0d+0*t1*(-2*t29*t33*t5*t8+t68 3179 + +t67)*wght+Mmat2(iq,D2_GAA_TA) 3180 Mmat2(iq,D2_GAA_TB) = Mmat2(iq,D2_GAA_TB) 3181 Mmat2(iq,D2_GAB_TA) = Mmat2(iq,D2_GAB_TA) 3182 Mmat2(iq,D2_GAB_TB) = Mmat2(iq,D2_GAB_TB) 3183 Mmat2(iq,D2_GBB_TA) = Mmat2(iq,D2_GBB_TA) 3184 Mmat2(iq,D2_GBB_TB) = Mmat2(iq,D2_GBB_TB) 3185 Mmat2(iq,D2_TA_TA) = 1.0d+0*t1*(3.18d+0*s3f*t12*t70 3186 + -1.434375d-1*t5*s2f*t69*t7*t8)*wght+Mmat2(iq,D2_TA_TA) 3187 Mmat2(iq,D2_TA_TB) = Mmat2(iq,D2_TA_TB) 3188 Mmat2(iq,D2_TB_TB) = Mmat2(iq,D2_TB_TB) 3189 Amat3(iq,D3_RA_RA_RA) = 1.0d+0*t1*(-2.390625d-2*t5*s2a3 3190 + (D3_RA_RA_RA)*t7*t8*t9+7.171875d-2*t18*t40*t7*t8*t9 3191 + -1.434375d-1*t22*t36*t7*t8*t9+1.434375d-1*t41*t5*s2f 3192 + *t7*t9+1.434375d-1*t18*t39*s2f*t7*t9+1.434375d-1*t21 3193 + *t36*s2f*t7*t9+7.171875d-2*t21*t40*t5*t7*t9 3194 + -1.434375d-1*t22*t39*t5*t7*t9-1.434375d-1*t18*t21*t22 3195 + *t7*t9+t73+t72+4.96875d-2*t14*t23*t41*t7-9.9375d-2*s3f 3196 + *t14*t7/rhoa**5-3.975d-1*gammaaa*t11*t14*t21*t42 3197 + -7.95d-1*gammaaa*s3f*t11*t14*t41+7.95d-1*gammaaa*t11 3198 + *t14*t23*t39+s3a3(D3_RA_RA_RA)*t15)*wght+3.0d+0*t43 3199 + *wght+Amat3(iq,D3_RA_RA_RA) 3200 Amat3(iq,D3_RA_RA_RB) = 1.0d+0*t1*(2.390625d-2*t18*t40 3201 + *t7*t8*t9-9.5625d-2*t22*t36*t7*t8*t9+4.78125d-2*t18 3202 + *t39*s2f*t7*t9+9.5625d-2*t21*t36*s2f*t7*t9-4.78125d-2 3203 + *t18*t21*t22*t7*t9+t73+t72+1.6562500000000002d-2*t14 3204 + *t26*t41*t7-2.65d-1*gammaaa*t11*t14*t21*t44-7.65d-1 3205 + *t36*s1f+2.65d-1*gammaaa*t11*t14*t26*t39-7.65d-1*rhob 3206 + *t25*t36+s3a3(D3_RA_RA_RB)*t15)*wght+1.0d+0*t43*wght 3207 + +t74+Amat3(iq,D3_RA_RA_RB) 3208 Amat3(iq,D3_RA_RB_RB) = 1.0d+0*t1*(-4.78125d-2*t22*t36 3209 + *t7*t8*t9+4.78125d-2*t21*t36*s2f*t7*t9+t73+t72 3210 + -1.325d-1*gammaaa*t11*t14*t21*t47+3.825d-1*rhob*t18 3211 + *t46-1.53d+0*t36*s1f-1.53d+0*rhob*t25*t36+7.65d-1*t18 3212 + *t25+s3a3(D3_RA_RB_RB)*t15)*wght+1.0d+0*t48*wght+t74 3213 + +Amat3(iq,D3_RA_RB_RB) 3214 Amat3(iq,D3_RB_RB_RB) = 1.0d+0*t1*(t73+t72 3215 + -1.1474999999999999d+0*t46*t5-3.825d-1*rhob*s1a3 3216 + (D3_RB_RB_RB)*t5+1.1474999999999999d+0*rhob*t18*t46 3217 + -2.2949999999999998d+0*t36*s1f-2.2949999999999998d+0 3218 + *rhob*t25*t36+2.2949999999999998d+0*t18*t25+s3a3 3219 + (D3_RB_RB_RB)*t15)*wght+3.0d+0*t48*wght+Amat3(iq, 3220 + D3_RB_RB_RB) 3221 Cmat3(iq,D3_RA_RA_GAA) = 1.0d+0*t1*(-2.390625d-2*t5*s2c3 3222 + (D3_RA_RA_GAA)*t7*t8*t9+4.78125d-2*t18*t52*t7*t8*t9 3223 + -4.78125d-2*gammaaa*t40*t5*t8*t9+9.5625d-2*gammaaa*t18 3224 + *t22*t8*t9+4.78125d-2*t21*t5*t52*t7*t9-4.78125d-2*t28 3225 + *t39*t5*t7*t9-4.78125d-2*t18*t21*t28*t7*t9-9.5625d-2 3226 + *gammaaa*t39*t5*s2f*t9-9.5625d-2*gammaaa*t18*t21*s2f 3227 + *t9+9.5625d-2*gammaaa*t21*t22*t5*t9+1.325d-1*t11*t14 3228 + *t42*t8+t76+t75+1.6562500000000002d-2*t14*t31*t41*t7 3229 + -2.65d-1*gammaaa*t11*t14*t21*t53+6.625000000000001d-2 3230 + *gammaaa*s3f*t14*t41+2.65d-1*gammaaa*t11*t14*t31*t39 3231 + -3.3125000000000004d-2*gammaaa*t14*t23*t39+2.65d-1*s3f 3232 + *t11*t14*t39-2.65d-1*t11*t14*t21*t23+s3c3(D3_RA_RA_GAA 3233 + )*t15)*wght+2.0d+0*t54*wght+Cmat3(iq,D3_RA_RA_GAA) 3234 Cmat3(iq,D3_RA_RA_GAB) = Cmat3(iq,D3_RA_RA_GAB) 3235 Cmat3(iq,D3_RA_RA_GBB) = Cmat3(iq,D3_RA_RA_GBB) 3236 Cmat3(iq,D3_RA_RB_GAA) = 1.0d+0*t1*(2.390625d-2*t18*t52 3237 + *t7*t8*t9+4.78125d-2*gammaaa*t18*t22*t8*t9-2.390625d-2 3238 + *t18*t21*t28*t7*t9-4.78125d-2*gammaaa*t18*t21*s2f*t9 3239 + +1.325d-1*t11*t14*t44*t8+t76+t75-1.325d-1*gammaaa*t11 3240 + *t14*t21*t55-1.6562500000000002d-2*gammaaa*t14*t26*t39 3241 + -1.325d-1*t11*t14*t21*t26+s3c3(D3_RA_RB_GAA)*t15)*wght 3242 + +1.0d+0*t56*wght+1.0d+0*t54*wght+Cmat3(iq,D3_RA_RB_GAA) 3243 Cmat3(iq,D3_RA_RB_GAB) = Cmat3(iq,D3_RA_RB_GAB) 3244 Cmat3(iq,D3_RA_RB_GBB) = Cmat3(iq,D3_RA_RB_GBB) 3245 Cmat3(iq,D3_RB_RB_GAA) = 1.0d+0*t1*(1.325d-1*t11*t14*t47 3246 + *t8+t76+t75+s3c3(D3_RB_RB_GAA)*t15)*wght+2.0d+0*t56 3247 + *wght+Cmat3(iq,D3_RB_RB_GAA) 3248 Cmat3(iq,D3_RB_RB_GAB) = Cmat3(iq,D3_RB_RB_GAB) 3249 Cmat3(iq,D3_RB_RB_GBB) = Cmat3(iq,D3_RB_RB_GBB) 3250 Cmat3(iq,D3_RA_GAA_GAA) = 1.0d+0*t1*(-2.390625d-2*t5 3251 + *s2c3(D3_RA_GAA_GAA)*t7*t8*t9-9.5625d-2*gammaaa*t5*t52 3252 + *t8*t9-4.78125d-2*t22*t5*t8*t9+2.390625d-2*t21*t5*t57 3253 + *t7*t9+4.78125d-2*t21*t5*s2f*t9+9.5625d-2*gammaaa*t21 3254 + *t28*t5*t9+t80+2.65d-1*t11*t14*t53*t8+t79+t78-1.325d-1 3255 + *gammaaa*t11*t14*t21*t61-3.3125000000000004d-2*gammaaa 3256 + *t14*t31*t39-3.3125000000000004d-2*s3f*t14*t39-2.65d-1 3257 + *t11*t14*t21*t31+1.6562500000000002d-2*t14*t21*t23 3258 + +s3c3(D3_RA_GAA_GAA)*t15)*wght+t77+Cmat3(iq, 3259 + D3_RA_GAA_GAA) 3260 Cmat3(iq,D3_RA_GAA_GAB) = Cmat3(iq,D3_RA_GAA_GAB) 3261 Cmat3(iq,D3_RA_GAA_GBB) = Cmat3(iq,D3_RA_GAA_GBB) 3262 Cmat3(iq,D3_RA_GAB_GAB) = Cmat3(iq,D3_RA_GAB_GAB) 3263 Cmat3(iq,D3_RA_GAB_GBB) = Cmat3(iq,D3_RA_GAB_GBB) 3264 Cmat3(iq,D3_RA_GBB_GBB) = Cmat3(iq,D3_RA_GBB_GBB) 3265 Cmat3(iq,D3_RB_GAA_GAA) = 1.0d+0*t1*(t80+2.65d-1*t11*t14 3266 + *t55*t8+t79+t78+1.6562500000000002d-2*t14*t21*t26+s3c3 3267 + (D3_RB_GAA_GAA)*t15)*wght+t77+Cmat3(iq,D3_RB_GAA_GAA) 3268 Cmat3(iq,D3_RB_GAA_GAB) = Cmat3(iq,D3_RB_GAA_GAB) 3269 Cmat3(iq,D3_RB_GAA_GBB) = Cmat3(iq,D3_RB_GAA_GBB) 3270 Cmat3(iq,D3_RB_GAB_GAB) = Cmat3(iq,D3_RB_GAB_GAB) 3271 Cmat3(iq,D3_RB_GAB_GBB) = Cmat3(iq,D3_RB_GAB_GBB) 3272 Cmat3(iq,D3_RB_GBB_GBB) = Cmat3(iq,D3_RB_GBB_GBB) 3273 Cmat3(iq,D3_GAA_GAA_GAA) = 1.0d+0*t1*(t5*(-2.390625d-2 3274 + *s2c3(D3_GAA_GAA_GAA)*t7-1.434375d-1*gammaaa*t57 3275 + -1.434375d-1*t28)*t8*t9+3.975d-1*t11*t14*t61*t8 3276 + +4.96875d-2*t14*t21*t31+s3c3(D3_GAA_GAA_GAA)*t15)*wght 3277 + +Cmat3(iq,D3_GAA_GAA_GAA) 3278 Cmat3(iq,D3_GAA_GAA_GAB) = Cmat3(iq,D3_GAA_GAA_GAB) 3279 Cmat3(iq,D3_GAA_GAA_GBB) = Cmat3(iq,D3_GAA_GAA_GBB) 3280 Cmat3(iq,D3_GAA_GAB_GAB) = Cmat3(iq,D3_GAA_GAB_GAB) 3281 Cmat3(iq,D3_GAA_GAB_GBB) = Cmat3(iq,D3_GAA_GAB_GBB) 3282 Cmat3(iq,D3_GAA_GBB_GBB) = Cmat3(iq,D3_GAA_GBB_GBB) 3283 Cmat3(iq,D3_GAB_GAB_GAB) = Cmat3(iq,D3_GAB_GAB_GAB) 3284 Cmat3(iq,D3_GAB_GAB_GBB) = Cmat3(iq,D3_GAB_GAB_GBB) 3285 Cmat3(iq,D3_GAB_GBB_GBB) = Cmat3(iq,D3_GAB_GBB_GBB) 3286 Cmat3(iq,D3_GBB_GBB_GBB) = Cmat3(iq,D3_GBB_GBB_GBB) 3287 Mmat3(iq,D3_RA_RA_TA) = 1.0d+0*t1*(t81+4.78125d-2*t33 3288 + *t40*t5*t7*t8-9.5625d-2*t18*t22*t33*t7*t8+9.5625d-2 3289 + *t33*t39*t5*s2f*t7+9.5625d-2*t18*t21*t33*s2f*t7 3290 + -9.5625d-2*t21*t22*t33*t5*t7-3.3125000000000004d-2*s3f 3291 + *t34*t41*t7-1.0600000000000001d+0*t12*t34*t42-5.3d-1 3292 + *gammaaa*s3f*t11*t34*t39+5.3d-1*gammaaa*t11*t21*t23 3293 + *t34)*wght+2.0d+0*t65*wght+Mmat3(iq,D3_RA_RA_TA) 3294 Mmat3(iq,D3_RA_RA_TB) = Mmat3(iq,D3_RA_RA_TB) 3295 Mmat3(iq,D3_RA_RB_TA) = 1.0d+0*t1*(t81-4.78125d-2*t18 3296 + *t22*t33*t7*t8+4.78125d-2*t18*t21*t33*s2f*t7 3297 + -1.0600000000000001d+0*t12*t34*t44+2.65d-1*gammaaa*t11 3298 + *t21*t26*t34)*wght+1.0d+0*t66*wght+1.0d+0*t65*wght 3299 + +Mmat3(iq,D3_RA_RB_TA) 3300 Mmat3(iq,D3_RA_RB_TB) = Mmat3(iq,D3_RA_RB_TB) 3301 Mmat3(iq,D3_RB_RB_TA) = 1.0d+0*t1*(t81 3302 + -1.0600000000000001d+0*t12*t34*t47)*wght+2.0d+0*t66 3303 + *wght+Mmat3(iq,D3_RB_RB_TA) 3304 Mmat3(iq,D3_RB_RB_TB) = Mmat3(iq,D3_RB_RB_TB) 3305 Mmat3(iq,D3_RA_GAA_TA) = 1.0d+0*t1*(t84+t83+4.78125d-2 3306 + *t33*t5*t52*t7*t8+9.5625d-2*gammaaa*t22*t33*t5*t8 3307 + -2.65d-1*t11*t23*t34*t8-4.78125d-2*t21*t28*t33*t5*t7 3308 + -9.5625d-2*gammaaa*t21*t33*t5*s2f 3309 + -1.0600000000000001d+0*t12*t34*t53 3310 + +3.3125000000000004d-2*gammaaa*s3f*t34*t39+2.65d-1 3311 + *gammaaa*t11*t21*t31*t34+2.65d-1*s3f*t11*t21*t34)*wght 3312 + +t82+Mmat3(iq,D3_RA_GAA_TA) 3313 Mmat3(iq,D3_RA_GAA_TB) = Mmat3(iq,D3_RA_GAA_TB) 3314 Mmat3(iq,D3_RA_GAB_TA) = Mmat3(iq,D3_RA_GAB_TA) 3315 Mmat3(iq,D3_RA_GAB_TB) = Mmat3(iq,D3_RA_GAB_TB) 3316 Mmat3(iq,D3_RA_GBB_TA) = Mmat3(iq,D3_RA_GBB_TA) 3317 Mmat3(iq,D3_RA_GBB_TB) = Mmat3(iq,D3_RA_GBB_TB) 3318 Mmat3(iq,D3_RB_GAA_TA) = 1.0d+0*t1*(t84+t83-2.65d-1*t11 3319 + *t26*t34*t8-1.0600000000000001d+0*t12*t34*t55)*wght 3320 + +t82+Mmat3(iq,D3_RB_GAA_TA) 3321 Mmat3(iq,D3_RB_GAA_TB) = Mmat3(iq,D3_RB_GAA_TB) 3322 Mmat3(iq,D3_RB_GAB_TA) = Mmat3(iq,D3_RB_GAB_TA) 3323 Mmat3(iq,D3_RB_GAB_TB) = Mmat3(iq,D3_RB_GAB_TB) 3324 Mmat3(iq,D3_RB_GBB_TA) = Mmat3(iq,D3_RB_GBB_TA) 3325 Mmat3(iq,D3_RB_GBB_TB) = Mmat3(iq,D3_RB_GBB_TB) 3326 Mmat3(iq,D3_RA_TA_TA) = 1.0d+0*t1*(-2*t33*t5*t58*t8 3327 + -5.3d-1*t11*t31*t34*t8-1.0600000000000001d+0*t12*t34 3328 + *t61-3.3125000000000004d-2*s3f*t21*t34)*wght+Mmat3(iq, 3329 + D3_RA_TA_TA) 3330 Mmat3(iq,D3_RA_TA_TB) = Mmat3(iq,D3_RA_TA_TB) 3331 Mmat3(iq,D3_RA_TB_TB) = Mmat3(iq,D3_RA_TB_TB) 3332 Mmat3(iq,D3_RB_TA_TA) = Mmat3(iq,D3_RB_TA_TA) 3333 Mmat3(iq,D3_RB_TA_TB) = Mmat3(iq,D3_RB_TA_TB) 3334 Mmat3(iq,D3_RB_TB_TB) = Mmat3(iq,D3_RB_TB_TB) 3335 Mmat3(iq,D3_GAA_GAA_TA) = Mmat3(iq,D3_GAA_GAA_TA) 3336 Mmat3(iq,D3_GAA_GAA_TB) = Mmat3(iq,D3_GAA_GAA_TB) 3337 Mmat3(iq,D3_GAA_GAB_TA) = Mmat3(iq,D3_GAA_GAB_TA) 3338 Mmat3(iq,D3_GAA_GAB_TB) = Mmat3(iq,D3_GAA_GAB_TB) 3339 Mmat3(iq,D3_GAA_GBB_TA) = Mmat3(iq,D3_GAA_GBB_TA) 3340 Mmat3(iq,D3_GAA_GBB_TB) = Mmat3(iq,D3_GAA_GBB_TB) 3341 Mmat3(iq,D3_GAB_GAB_TA) = 1.0d+0*t1*(7.95d-1*s3f*t11*t70 3342 + *t8+6*t29*t5*t69*t8+3.18d+0*t12*t31*t70)*wght+Mmat3 3343 + (iq,D3_GAB_GAB_TA) 3344 Mmat3(iq,D3_GAB_GAB_TB) = Mmat3(iq,D3_GAB_GAB_TB) 3345 Mmat3(iq,D3_GAB_GBB_TA) = Mmat3(iq,D3_GAB_GBB_TA) 3346 Mmat3(iq,D3_GAB_GBB_TB) = Mmat3(iq,D3_GAB_GBB_TB) 3347 Mmat3(iq,D3_GBB_GBB_TA) = Mmat3(iq,D3_GBB_GBB_TA) 3348 Mmat3(iq,D3_GBB_GBB_TB) = Mmat3(iq,D3_GBB_GBB_TB) 3349 Mmat3(iq,D3_GAA_TA_TA) = Mmat3(iq,D3_GAA_TA_TA) 3350 Mmat3(iq,D3_GAA_TA_TB) = Mmat3(iq,D3_GAA_TA_TB) 3351 Mmat3(iq,D3_GAA_TB_TB) = Mmat3(iq,D3_GAA_TB_TB) 3352 Mmat3(iq,D3_GAB_TA_TA) = 1.0d+0*t1*(5.7375d-1*t5*s2f*t7 3353 + *t8/taua**5-1.272d+1*s3f*t12/t13**5)*wght+Mmat3(iq, 3354 + D3_GAB_TA_TA) 3355 Mmat3(iq,D3_GAB_TA_TB) = Mmat3(iq,D3_GAB_TA_TB) 3356 Mmat3(iq,D3_GAB_TB_TB) = Mmat3(iq,D3_GAB_TB_TB) 3357 Mmat3(iq,D3_GBB_TA_TA) = Mmat3(iq,D3_GBB_TA_TA) 3358 elseif (taua.le.tol_rho.and.taub.gt.tol_rho) then 3359 t1 = rhob+rhoa 3360 t2 = param(1) 3361 t3 = 4.0d-50*rhoa 3362 sr(R_A) = rhoa 3363 sr(R_B) = 0.0d+0 3364 sg(G_AA) = t3 3365 sg(G_AB) = 0.0d+0 3366 sg(G_BB) = 0.0d+0 3367 s1f = 0.0d0 3368 call dcopy(NCOL_AMAT,0.0d0,0,s1a,1) 3369 call dcopy(NCOL_AMAT2,0.0d0,0,s1a2,1) 3370 call dcopy(NCOL_AMAT3,0.0d0,0,s1a3,1) 3371 call dcopy(NCOL_CMAT,0.0d0,0,s1c,1) 3372 call dcopy(NCOL_CMAT2,0.0d0,0,s1c2,1) 3373 call dcopy(NCOL_CMAT3,0.0d0,0,s1c3,1) 3374 call nwxcm_c_mpbe_d3(t2,tol_rho,2,1,1.0d0,sr,sg,s1f,s1a, 3375 + s1a2,s1a3,s1c,s1c2,s1c3) 3376 t4 = s1f 3377 t5 = 1/t1 3378 sr(R_A) = 0.0d+0 3379 sr(R_B) = rhob 3380 sg(G_AA) = 0.0d+0 3381 sg(G_AB) = 0.0d+0 3382 sg(G_BB) = gammabb 3383 s2f = 0.0d0 3384 call dcopy(NCOL_AMAT,0.0d0,0,s2a,1) 3385 call dcopy(NCOL_AMAT2,0.0d0,0,s2a2,1) 3386 call dcopy(NCOL_AMAT3,0.0d0,0,s2a3,1) 3387 call dcopy(NCOL_CMAT,0.0d0,0,s2c,1) 3388 call dcopy(NCOL_CMAT2,0.0d0,0,s2c2,1) 3389 call dcopy(NCOL_CMAT3,0.0d0,0,s2c3,1) 3390 call nwxcm_c_mpbe_d3(t2,tol_rho,2,1,1.0d0,sr,sg,s2f,s2a, 3391 + s2a2,s2a3,s2c,s2c2,s2c3) 3392 t6 = s2f 3393 t7 = gammabb**2 3394 t8 = 1/rhob 3395 t9 = 1/taub**2 3396 sr(R_A) = rhoa 3397 sr(R_B) = rhob 3398 sg(G_AA) = t3 3399 sg(G_AB) = 0 3400 sg(G_BB) = gammabb 3401 s3f = 0.0d0 3402 call dcopy(NCOL_AMAT,0.0d0,0,s3a,1) 3403 call dcopy(NCOL_AMAT2,0.0d0,0,s3a2,1) 3404 call dcopy(NCOL_AMAT3,0.0d0,0,s3a3,1) 3405 call dcopy(NCOL_CMAT,0.0d0,0,s3c,1) 3406 call dcopy(NCOL_CMAT2,0.0d0,0,s3c2,1) 3407 call dcopy(NCOL_CMAT3,0.0d0,0,s3c3,1) 3408 call nwxcm_c_mpbe_d3(t2,tol_rho,ipol,1,1.0d0,sr,sg,s3f, 3409 + s3a,s3a2,s3a3,s3c,s3c2,s3c3) 3410 t10 = s3f 3411 t11 = 1.25d-1*gammabb*t8+5.0d-51 3412 t12 = t11**2 3413 t13 = taub+1.0d-50 3414 t14 = 1/t13**2 3415 t15 = 5.3d-1*t12*t14+1.0d+0 3416 t16 = -2.390625d-2*t5*s2f*t7*t8*t9-3.825d-1*rhoa*s1f*t5 3417 + +s3f*t15 3418 t17 = 1.0d+0*t16*wght 3419 t18 = 1/t1**2 3420 t19 = 3.825d-1*rhoa*t18*s1f 3421 t20 = s1a(D1_RA) 3422 t21 = 2.390625d-2*t18*s2f*t7*t8*t9 3423 t22 = s3a(D1_RA) 3424 t23 = -3.825d-1*s1f*t5-3.825d-1*rhoa*t20*t5+t15*t22+t21 3425 + +t19 3426 t24 = 1/rhob**2 3427 t25 = s2a(D1_RB) 3428 t26 = s3a(D1_RB) 3429 t27 = -2.390625d-2*t25*t5*t7*t8*t9+2.390625d-2*t24*t5 3430 + *s2f*t7*t9+t15*t26-1.325d-1*gammabb*s3f*t11*t14*t24 3431 + +t21+t19 3432 t28 = s2c(D1_GBB) 3433 t29 = -2.390625d-2*t28*t7-4.78125d-2*gammabb*s2f 3434 t30 = 1.325d-1*s3f*t11*t14*t8 3435 t31 = s3c(D1_GBB) 3436 t32 = t15*t31 3437 t33 = 1/taub**3 3438 t34 = 1/t13**3 3439 t35 = 4.78125d-2*t33*t5*s2f*t7*t8-1.0600000000000001d+0 3440 + *s3f*t12*t34 3441 t36 = 1/t1**3 3442 t37 = -7.65d-1*rhoa*t36*s1f 3443 t38 = s1a2(D2_RA_RA) 3444 t39 = -4.78125d-2*t36*s2f*t7*t8*t9 3445 t40 = s3a2(D2_RA_RA) 3446 t41 = -3.825d-1*rhoa*t38*t5-7.65d-1*t20*t5+t15*t40 3447 + +7.65d-1*t18*s1f+t39+t37+7.65d-1*rhoa*t18*t20 3448 t42 = s3a2(D2_RA_RB) 3449 t43 = 2.390625d-2*t18*t25*t7*t8*t9-2.390625d-2*t18*t24 3450 + *s2f*t7*t9+t15*t42+3.825d-1*t18*s1f+t39+t37-1.325d-1 3451 + *gammabb*t11*t14*t22*t24+3.825d-1*rhoa*t18*t20 3452 t44 = 1/rhob**3 3453 t45 = s2a2(D2_RB_RB) 3454 t46 = 1/rhob**4 3455 t47 = s3a2(D2_RB_RB) 3456 t48 = -2.390625d-2*t45*t5*t7*t8*t9+4.78125d-2*t18*t25*t7 3457 + *t8*t9-4.78125d-2*t44*t5*s2f*t7*t9-4.78125d-2*t18*t24 3458 + *s2f*t7*t9+4.78125d-2*t24*t25*t5*t7*t9 3459 + +1.6562500000000002d-2*s3f*t14*t46*t7+t15*t47+2.65d-1 3460 + *gammabb*s3f*t11*t14*t44+t39+t37-2.65d-1*gammabb*t11 3461 + *t14*t24*t26 3462 t49 = 1.0d+0*(-2.390625d-2*t28*t5*t7*t8*t9-4.78125d-2 3463 + *gammabb*t5*s2f*t8*t9+t32+t30)*wght 3464 t50 = 4.78125d-2*gammabb*t18*s2f*t8*t9 3465 t51 = 2.390625d-2*t18*t28*t7*t8*t9 3466 t52 = s3c2(D2_RA_GBB) 3467 t53 = 1.325d-1*t11*t14*t22*t8+t15*t52+t51+t50 3468 t54 = s2c2(D2_RB_GBB) 3469 t55 = s3c2(D2_RB_GBB) 3470 t56 = -2.390625d-2*t5*t54*t7*t8*t9-4.78125d-2*gammabb 3471 + *t25*t5*t8*t9+2.390625d-2*t24*t28*t5*t7*t9+4.78125d-2 3472 + *gammabb*t24*t5*s2f*t9+1.325d-1*t11*t14*t26*t8+t15*t55 3473 + +t51+t50-1.6562500000000002d-2*gammabb*s3f*t14*t44 3474 + -1.325d-1*gammabb*t11*t14*t24*t31-1.325d-1*s3f*t11*t14 3475 + *t24 3476 t57 = s2c2(D2_GBB_GBB) 3477 t58 = -2.390625d-2*t57*t7-4.78125d-2*s2f-9.5625d-2 3478 + *gammabb*t28 3479 t59 = 1.6562500000000002d-2*s3f*t14*t24 3480 t60 = 2.65d-1*t11*t14*t31*t8 3481 t61 = s3c2(D2_GBB_GBB) 3482 t62 = t15*t61 3483 t63 = 1.0d+0*t35*wght 3484 t64 = -4.78125d-2*t18*t33*s2f*t7*t8 3485 t65 = t64-1.0600000000000001d+0*t12*t22*t34 3486 t66 = 4.78125d-2*t25*t33*t5*t7*t8-4.78125d-2*t24*t33*t5 3487 + *s2f*t7+t64-1.0600000000000001d+0*t12*t26*t34+2.65d-1 3488 + *gammabb*s3f*t11*t24*t34 3489 t67 = -1.0600000000000001d+0*t12*t31*t34 3490 t68 = -2.65d-1*s3f*t11*t34*t8 3491 t69 = 1/taub**4 3492 t70 = 1/t13**4 3493 t71 = 1/t1**4 3494 t72 = 2.2949999999999998d+0*rhoa*s1f*t71 3495 t73 = 1.434375d-1*s2f*t7*t71*t8*t9 3496 t74 = 2.0d+0*t43*wght 3497 t75 = -9.5625d-2*gammabb*t36*s2f*t8*t9 3498 t76 = -4.78125d-2*t28*t36*t7*t8*t9 3499 t77 = 1.0d+0*(-2.390625d-2*t5*t57*t7*t8*t9-4.78125d-2*t5 3500 + *s2f*t8*t9-9.5625d-2*gammabb*t28*t5*t8*t9+t62+t60+t59) 3501 + *wght 3502 t78 = 4.78125d-2*t18*s2f*t8*t9 3503 t79 = 9.5625d-2*gammabb*t18*t28*t8*t9 3504 t80 = 2.390625d-2*t18*t57*t7*t8*t9 3505 t81 = 9.5625d-2*t33*t36*s2f*t7*t8 3506 t82 = 1.0d+0*(4.78125d-2*t28*t33*t5*t7*t8+9.5625d-2 3507 + *gammabb*t33*t5*s2f*t8+t68+t67)*wght 3508 t83 = -9.5625d-2*gammabb*t18*t33*s2f*t8 3509 t84 = -4.78125d-2*t18*t28*t33*t7*t8 3510 fnc(iq) = 1.0d+0*t1*t16*wght+fnc(iq) 3511 Amat(iq,D1_RA) = 1.0d+0*t1*t23*wght+t17+Amat(iq,D1_RA) 3512 Amat(iq,D1_RB) = 1.0d+0*t1*t27*wght+t17+Amat(iq,D1_RB) 3513 Cmat(iq,D1_GAA) = Cmat(iq,D1_GAA) 3514 Cmat(iq,D1_GAB) = Cmat(iq,D1_GAB) 3515 Cmat(iq,D1_GBB) = 1.0d+0*t1*(t29*t5*t8*t9+t32+t30)*wght 3516 + +Cmat(iq,D1_GBB) 3517 Mmat(iq,D1_TA) = Mmat(iq,D1_TA) 3518 Mmat(iq,D1_TB) = 1.0d+0*t1*t35*wght+Mmat(iq,D1_TB) 3519 Amat2(iq,D2_RA_RA) = 1.0d+0*t1*t41*wght+2.0d+0*t23*wght 3520 + +Amat2(iq,D2_RA_RA) 3521 Amat2(iq,D2_RA_RB) = 1.0d+0*t1*t43*wght+1.0d+0*t27*wght 3522 + +1.0d+0*t23*wght+Amat2(iq,D2_RA_RB) 3523 Amat2(iq,D2_RB_RB) = 1.0d+0*t1*t48*wght+2.0d+0*t27*wght 3524 + +Amat2(iq,D2_RB_RB) 3525 Cmat2(iq,D2_RA_GAA) = Cmat2(iq,D2_RA_GAA) 3526 Cmat2(iq,D2_RA_GAB) = Cmat2(iq,D2_RA_GAB) 3527 Cmat2(iq,D2_RA_GBB) = 1.0d+0*t1*t53*wght+t49+Cmat2(iq, 3528 + D2_RA_GBB) 3529 Cmat2(iq,D2_RB_GAA) = Cmat2(iq,D2_RB_GAA) 3530 Cmat2(iq,D2_RB_GAB) = Cmat2(iq,D2_RB_GAB) 3531 Cmat2(iq,D2_RB_GBB) = 1.0d+0*t1*t56*wght+t49+Cmat2(iq, 3532 + D2_RB_GBB) 3533 Cmat2(iq,D2_GAA_GAA) = Cmat2(iq,D2_GAA_GAA) 3534 Cmat2(iq,D2_GAA_GAB) = Cmat2(iq,D2_GAA_GAB) 3535 Cmat2(iq,D2_GAA_GBB) = Cmat2(iq,D2_GAA_GBB) 3536 Cmat2(iq,D2_GAB_GAB) = Cmat2(iq,D2_GAB_GAB) 3537 Cmat2(iq,D2_GAB_GBB) = Cmat2(iq,D2_GAB_GBB) 3538 Cmat2(iq,D2_GBB_GBB) = 1.0d+0*t1*(t5*t58*t8*t9+t62+t60 3539 + +t59)*wght+Cmat2(iq,D2_GBB_GBB) 3540 Mmat2(iq,D2_RA_TA) = Mmat2(iq,D2_RA_TA) 3541 Mmat2(iq,D2_RA_TB) = 1.0d+0*t1*t65*wght+t63+Mmat2(iq, 3542 + D2_RA_TB) 3543 Mmat2(iq,D2_RB_TA) = Mmat2(iq,D2_RB_TA) 3544 Mmat2(iq,D2_RB_TB) = 1.0d+0*t1*t66*wght+t63+Mmat2(iq, 3545 + D2_RB_TB) 3546 Mmat2(iq,D2_GAA_TA) = Mmat2(iq,D2_GAA_TA) 3547 Mmat2(iq,D2_GAA_TB) = Mmat2(iq,D2_GAA_TB) 3548 Mmat2(iq,D2_GAB_TA) = Mmat2(iq,D2_GAB_TA) 3549 Mmat2(iq,D2_GAB_TB) = Mmat2(iq,D2_GAB_TB) 3550 Mmat2(iq,D2_GBB_TA) = Mmat2(iq,D2_GBB_TA) 3551 Mmat2(iq,D2_GBB_TB) = 1.0d+0*t1*(-2*t29*t33*t5*t8+t68 3552 + +t67)*wght+Mmat2(iq,D2_GBB_TB) 3553 Mmat2(iq,D2_TA_TA) = Mmat2(iq,D2_TA_TA) 3554 Mmat2(iq,D2_TA_TB) = Mmat2(iq,D2_TA_TB) 3555 Mmat2(iq,D2_TB_TB) = 1.0d+0*t1*(3.18d+0*s3f*t12*t70 3556 + -1.434375d-1*t5*s2f*t69*t7*t8)*wght+Mmat2(iq,D2_TB_TB) 3557 Amat3(iq,D3_RA_RA_RA) = 1.0d+0*t1*(t73+t72-3.825d-1*rhoa 3558 + *s1a3(D3_RA_RA_RA)*t5-1.1474999999999999d+0*t38*t5 3559 + -2.2949999999999998d+0*t36*s1f+1.1474999999999999d+0 3560 + *rhoa*t18*t38-2.2949999999999998d+0*rhoa*t20*t36 3561 + +2.2949999999999998d+0*t18*t20+s3a3(D3_RA_RA_RA)*t15) 3562 + *wght+3.0d+0*t41*wght+Amat3(iq,D3_RA_RA_RA) 3563 Amat3(iq,D3_RA_RA_RB) = 1.0d+0*t1*(-4.78125d-2*t25*t36 3564 + *t7*t8*t9+4.78125d-2*t24*t36*s2f*t7*t9+t73+t72 3565 + -1.325d-1*gammabb*t11*t14*t24*t40-1.53d+0*t36*s1f 3566 + +3.825d-1*rhoa*t18*t38-1.53d+0*rhoa*t20*t36+7.65d-1 3567 + *t18*t20+s3a3(D3_RA_RA_RB)*t15)*wght+1.0d+0*t41*wght 3568 + +t74+Amat3(iq,D3_RA_RA_RB) 3569 Amat3(iq,D3_RA_RB_RB) = 1.0d+0*t1*(2.390625d-2*t18*t45 3570 + *t7*t8*t9-9.5625d-2*t25*t36*t7*t8*t9+4.78125d-2*t18 3571 + *t44*s2f*t7*t9+9.5625d-2*t24*t36*s2f*t7*t9-4.78125d-2 3572 + *t18*t24*t25*t7*t9+t73+t72+1.6562500000000002d-2*t14 3573 + *t22*t46*t7+2.65d-1*gammabb*t11*t14*t22*t44-2.65d-1 3574 + *gammabb*t11*t14*t24*t42-7.65d-1*t36*s1f-7.65d-1*rhoa 3575 + *t20*t36+s3a3(D3_RA_RB_RB)*t15)*wght+1.0d+0*t48*wght 3576 + +t74+Amat3(iq,D3_RA_RB_RB) 3577 Amat3(iq,D3_RB_RB_RB) = 1.0d+0*t1*(-2.390625d-2*t5*s2a3 3578 + (D3_RB_RB_RB)*t7*t8*t9+7.171875d-2*t18*t45*t7*t8*t9 3579 + -1.434375d-1*t25*t36*t7*t8*t9+1.434375d-1*t46*t5*s2f 3580 + *t7*t9+1.434375d-1*t18*t44*s2f*t7*t9+1.434375d-1*t24 3581 + *t36*s2f*t7*t9+7.171875d-2*t24*t45*t5*t7*t9 3582 + -1.434375d-1*t25*t44*t5*t7*t9-1.434375d-1*t18*t24*t25 3583 + *t7*t9+t73+t72+4.96875d-2*t14*t26*t46*t7-9.9375d-2*s3f 3584 + *t14*t7/rhob**5-3.975d-1*gammabb*t11*t14*t24*t47 3585 + -7.95d-1*gammabb*s3f*t11*t14*t46+7.95d-1*gammabb*t11 3586 + *t14*t26*t44+s3a3(D3_RB_RB_RB)*t15)*wght+3.0d+0*t48 3587 + *wght+Amat3(iq,D3_RB_RB_RB) 3588 Cmat3(iq,D3_RA_RA_GAA) = Cmat3(iq,D3_RA_RA_GAA) 3589 Cmat3(iq,D3_RA_RA_GAB) = Cmat3(iq,D3_RA_RA_GAB) 3590 Cmat3(iq,D3_RA_RA_GBB) = 1.0d+0*t1*(1.325d-1*t11*t14*t40 3591 + *t8+t76+t75+s3c3(D3_RA_RA_GBB)*t15)*wght+2.0d+0*t53 3592 + *wght+Cmat3(iq,D3_RA_RA_GBB) 3593 Cmat3(iq,D3_RA_RB_GAA) = Cmat3(iq,D3_RA_RB_GAA) 3594 Cmat3(iq,D3_RA_RB_GAB) = Cmat3(iq,D3_RA_RB_GAB) 3595 Cmat3(iq,D3_RA_RB_GBB) = 1.0d+0*t1*(2.390625d-2*t18*t54 3596 + *t7*t8*t9+4.78125d-2*gammabb*t18*t25*t8*t9-2.390625d-2 3597 + *t18*t24*t28*t7*t9-4.78125d-2*gammabb*t18*t24*s2f*t9 3598 + +1.325d-1*t11*t14*t42*t8+t76+t75-1.325d-1*gammabb*t11 3599 + *t14*t24*t52-1.6562500000000002d-2*gammabb*t14*t22*t44 3600 + -1.325d-1*t11*t14*t22*t24+s3c3(D3_RA_RB_GBB)*t15)*wght 3601 + +1.0d+0*t56*wght+1.0d+0*t53*wght+Cmat3(iq,D3_RA_RB_GBB) 3602 Cmat3(iq,D3_RB_RB_GAA) = Cmat3(iq,D3_RB_RB_GAA) 3603 Cmat3(iq,D3_RB_RB_GAB) = Cmat3(iq,D3_RB_RB_GAB) 3604 Cmat3(iq,D3_RB_RB_GBB) = 1.0d+0*t1*(-2.390625d-2*t5*s2c3 3605 + (D3_RB_RB_GBB)*t7*t8*t9+4.78125d-2*t18*t54*t7*t8*t9 3606 + -4.78125d-2*gammabb*t45*t5*t8*t9+9.5625d-2*gammabb*t18 3607 + *t25*t8*t9+4.78125d-2*t24*t5*t54*t7*t9-4.78125d-2*t28 3608 + *t44*t5*t7*t9-4.78125d-2*t18*t24*t28*t7*t9-9.5625d-2 3609 + *gammabb*t44*t5*s2f*t9-9.5625d-2*gammabb*t18*t24*s2f 3610 + *t9+9.5625d-2*gammabb*t24*t25*t5*t9+1.325d-1*t11*t14 3611 + *t47*t8+t76+t75+1.6562500000000002d-2*t14*t31*t46*t7 3612 + -2.65d-1*gammabb*t11*t14*t24*t55+6.625000000000001d-2 3613 + *gammabb*s3f*t14*t46+2.65d-1*gammabb*t11*t14*t31*t44 3614 + -3.3125000000000004d-2*gammabb*t14*t26*t44+2.65d-1*s3f 3615 + *t11*t14*t44-2.65d-1*t11*t14*t24*t26+s3c3(D3_RB_RB_GBB 3616 + )*t15)*wght+2.0d+0*t56*wght+Cmat3(iq,D3_RB_RB_GBB) 3617 Cmat3(iq,D3_RA_GAA_GAA) = Cmat3(iq,D3_RA_GAA_GAA) 3618 Cmat3(iq,D3_RA_GAA_GAB) = Cmat3(iq,D3_RA_GAA_GAB) 3619 Cmat3(iq,D3_RA_GAA_GBB) = Cmat3(iq,D3_RA_GAA_GBB) 3620 Cmat3(iq,D3_RA_GAB_GAB) = Cmat3(iq,D3_RA_GAB_GAB) 3621 Cmat3(iq,D3_RA_GAB_GBB) = Cmat3(iq,D3_RA_GAB_GBB) 3622 Cmat3(iq,D3_RA_GBB_GBB) = 1.0d+0*t1*(t80+2.65d-1*t11*t14 3623 + *t52*t8+t79+t78+1.6562500000000002d-2*t14*t22*t24+s3c3 3624 + (D3_RA_GBB_GBB)*t15)*wght+t77+Cmat3(iq,D3_RA_GBB_GBB) 3625 Cmat3(iq,D3_RB_GAA_GAA) = Cmat3(iq,D3_RB_GAA_GAA) 3626 Cmat3(iq,D3_RB_GAA_GAB) = Cmat3(iq,D3_RB_GAA_GAB) 3627 Cmat3(iq,D3_RB_GAA_GBB) = Cmat3(iq,D3_RB_GAA_GBB) 3628 Cmat3(iq,D3_RB_GAB_GAB) = Cmat3(iq,D3_RB_GAB_GAB) 3629 Cmat3(iq,D3_RB_GAB_GBB) = Cmat3(iq,D3_RB_GAB_GBB) 3630 Cmat3(iq,D3_RB_GBB_GBB) = 1.0d+0*t1*(-2.390625d-2*t5 3631 + *s2c3(D3_RB_GBB_GBB)*t7*t8*t9-9.5625d-2*gammabb*t5*t54 3632 + *t8*t9-4.78125d-2*t25*t5*t8*t9+2.390625d-2*t24*t5*t57 3633 + *t7*t9+4.78125d-2*t24*t5*s2f*t9+9.5625d-2*gammabb*t24 3634 + *t28*t5*t9+t80+2.65d-1*t11*t14*t55*t8+t79+t78-1.325d-1 3635 + *gammabb*t11*t14*t24*t61-3.3125000000000004d-2*gammabb 3636 + *t14*t31*t44-3.3125000000000004d-2*s3f*t14*t44-2.65d-1 3637 + *t11*t14*t24*t31+1.6562500000000002d-2*t14*t24*t26 3638 + +s3c3(D3_RB_GBB_GBB)*t15)*wght+t77+Cmat3(iq, 3639 + D3_RB_GBB_GBB) 3640 Cmat3(iq,D3_GAA_GAA_GAA) = Cmat3(iq,D3_GAA_GAA_GAA) 3641 Cmat3(iq,D3_GAA_GAA_GAB) = Cmat3(iq,D3_GAA_GAA_GAB) 3642 Cmat3(iq,D3_GAA_GAA_GBB) = Cmat3(iq,D3_GAA_GAA_GBB) 3643 Cmat3(iq,D3_GAA_GAB_GAB) = Cmat3(iq,D3_GAA_GAB_GAB) 3644 Cmat3(iq,D3_GAA_GAB_GBB) = Cmat3(iq,D3_GAA_GAB_GBB) 3645 Cmat3(iq,D3_GAA_GBB_GBB) = Cmat3(iq,D3_GAA_GBB_GBB) 3646 Cmat3(iq,D3_GAB_GAB_GAB) = Cmat3(iq,D3_GAB_GAB_GAB) 3647 Cmat3(iq,D3_GAB_GAB_GBB) = Cmat3(iq,D3_GAB_GAB_GBB) 3648 Cmat3(iq,D3_GAB_GBB_GBB) = Cmat3(iq,D3_GAB_GBB_GBB) 3649 Cmat3(iq,D3_GBB_GBB_GBB) = 1.0d+0*t1*(t5*(-2.390625d-2 3650 + *s2c3(D3_GBB_GBB_GBB)*t7-1.434375d-1*gammabb*t57 3651 + -1.434375d-1*t28)*t8*t9+3.975d-1*t11*t14*t61*t8 3652 + +4.96875d-2*t14*t24*t31+s3c3(D3_GBB_GBB_GBB)*t15)*wght 3653 + +Cmat3(iq,D3_GBB_GBB_GBB) 3654 Mmat3(iq,D3_RA_RA_TA) = Mmat3(iq,D3_RA_RA_TA) 3655 Mmat3(iq,D3_RA_RA_TB) = 1.0d+0*t1*(t81 3656 + -1.0600000000000001d+0*t12*t34*t40)*wght+2.0d+0*t65 3657 + *wght+Mmat3(iq,D3_RA_RA_TB) 3658 Mmat3(iq,D3_RA_RB_TA) = Mmat3(iq,D3_RA_RB_TA) 3659 Mmat3(iq,D3_RA_RB_TB) = 1.0d+0*t1*(t81-4.78125d-2*t18 3660 + *t25*t33*t7*t8+4.78125d-2*t18*t24*t33*s2f*t7 3661 + -1.0600000000000001d+0*t12*t34*t42+2.65d-1*gammabb*t11 3662 + *t22*t24*t34)*wght+1.0d+0*t66*wght+1.0d+0*t65*wght 3663 + +Mmat3(iq,D3_RA_RB_TB) 3664 Mmat3(iq,D3_RB_RB_TA) = Mmat3(iq,D3_RB_RB_TA) 3665 Mmat3(iq,D3_RB_RB_TB) = 1.0d+0*t1*(t81+4.78125d-2*t33 3666 + *t45*t5*t7*t8-9.5625d-2*t18*t25*t33*t7*t8+9.5625d-2 3667 + *t33*t44*t5*s2f*t7+9.5625d-2*t18*t24*t33*s2f*t7 3668 + -9.5625d-2*t24*t25*t33*t5*t7-3.3125000000000004d-2*s3f 3669 + *t34*t46*t7-1.0600000000000001d+0*t12*t34*t47-5.3d-1 3670 + *gammabb*s3f*t11*t34*t44+5.3d-1*gammabb*t11*t24*t26 3671 + *t34)*wght+2.0d+0*t66*wght+Mmat3(iq,D3_RB_RB_TB) 3672 Mmat3(iq,D3_RA_GAA_TA) = Mmat3(iq,D3_RA_GAA_TA) 3673 Mmat3(iq,D3_RA_GAA_TB) = Mmat3(iq,D3_RA_GAA_TB) 3674 Mmat3(iq,D3_RA_GAB_TA) = Mmat3(iq,D3_RA_GAB_TA) 3675 Mmat3(iq,D3_RA_GAB_TB) = Mmat3(iq,D3_RA_GAB_TB) 3676 Mmat3(iq,D3_RA_GBB_TA) = Mmat3(iq,D3_RA_GBB_TA) 3677 Mmat3(iq,D3_RA_GBB_TB) = 1.0d+0*t1*(t84+t83-2.65d-1*t11 3678 + *t22*t34*t8-1.0600000000000001d+0*t12*t34*t52)*wght 3679 + +t82+Mmat3(iq,D3_RA_GBB_TB) 3680 Mmat3(iq,D3_RB_GAA_TA) = Mmat3(iq,D3_RB_GAA_TA) 3681 Mmat3(iq,D3_RB_GAA_TB) = Mmat3(iq,D3_RB_GAA_TB) 3682 Mmat3(iq,D3_RB_GAB_TA) = Mmat3(iq,D3_RB_GAB_TA) 3683 Mmat3(iq,D3_RB_GAB_TB) = Mmat3(iq,D3_RB_GAB_TB) 3684 Mmat3(iq,D3_RB_GBB_TA) = Mmat3(iq,D3_RB_GBB_TA) 3685 Mmat3(iq,D3_RB_GBB_TB) = 1.0d+0*t1*(t84+t83+4.78125d-2 3686 + *t33*t5*t54*t7*t8+9.5625d-2*gammabb*t25*t33*t5*t8 3687 + -2.65d-1*t11*t26*t34*t8-4.78125d-2*t24*t28*t33*t5*t7 3688 + -9.5625d-2*gammabb*t24*t33*t5*s2f 3689 + -1.0600000000000001d+0*t12*t34*t55 3690 + +3.3125000000000004d-2*gammabb*s3f*t34*t44+2.65d-1 3691 + *gammabb*t11*t24*t31*t34+2.65d-1*s3f*t11*t24*t34)*wght 3692 + +t82+Mmat3(iq,D3_RB_GBB_TB) 3693 Mmat3(iq,D3_RA_TA_TA) = Mmat3(iq,D3_RA_TA_TA) 3694 Mmat3(iq,D3_RA_TA_TB) = Mmat3(iq,D3_RA_TA_TB) 3695 Mmat3(iq,D3_RA_TB_TB) = Mmat3(iq,D3_RA_TB_TB) 3696 Mmat3(iq,D3_RB_TA_TA) = Mmat3(iq,D3_RB_TA_TA) 3697 Mmat3(iq,D3_RB_TA_TB) = Mmat3(iq,D3_RB_TA_TB) 3698 Mmat3(iq,D3_RB_TB_TB) = Mmat3(iq,D3_RB_TB_TB) 3699 Mmat3(iq,D3_GAA_GAA_TA) = Mmat3(iq,D3_GAA_GAA_TA) 3700 Mmat3(iq,D3_GAA_GAA_TB) = Mmat3(iq,D3_GAA_GAA_TB) 3701 Mmat3(iq,D3_GAA_GAB_TA) = Mmat3(iq,D3_GAA_GAB_TA) 3702 Mmat3(iq,D3_GAA_GAB_TB) = Mmat3(iq,D3_GAA_GAB_TB) 3703 Mmat3(iq,D3_GAA_GBB_TA) = Mmat3(iq,D3_GAA_GBB_TA) 3704 Mmat3(iq,D3_GAA_GBB_TB) = 1.0d+0*t1*(-2*t33*t5*t58*t8 3705 + -5.3d-1*t11*t31*t34*t8-1.0600000000000001d+0*t12*t34 3706 + *t61-3.3125000000000004d-2*s3f*t24*t34)*wght+Mmat3(iq, 3707 + D3_GAA_GBB_TB) 3708 Mmat3(iq,D3_GAB_GAB_TA) = Mmat3(iq,D3_GAB_GAB_TA) 3709 Mmat3(iq,D3_GAB_GAB_TB) = Mmat3(iq,D3_GAB_GAB_TB) 3710 Mmat3(iq,D3_GAB_GBB_TA) = Mmat3(iq,D3_GAB_GBB_TA) 3711 Mmat3(iq,D3_GAB_GBB_TB) = Mmat3(iq,D3_GAB_GBB_TB) 3712 Mmat3(iq,D3_GBB_GBB_TA) = Mmat3(iq,D3_GBB_GBB_TA) 3713 Mmat3(iq,D3_GBB_GBB_TB) = Mmat3(iq,D3_GBB_GBB_TB) 3714 Mmat3(iq,D3_GAA_TA_TA) = Mmat3(iq,D3_GAA_TA_TA) 3715 Mmat3(iq,D3_GAA_TA_TB) = Mmat3(iq,D3_GAA_TA_TB) 3716 Mmat3(iq,D3_GAA_TB_TB) = 1.0d+0*t1*(7.95d-1*s3f*t11*t70 3717 + *t8+6*t29*t5*t69*t8+3.18d+0*t12*t31*t70)*wght+Mmat3 3718 + (iq,D3_GAA_TB_TB) 3719 Mmat3(iq,D3_GAB_TA_TA) = Mmat3(iq,D3_GAB_TA_TA) 3720 Mmat3(iq,D3_GAB_TA_TB) = Mmat3(iq,D3_GAB_TA_TB) 3721 Mmat3(iq,D3_GAB_TB_TB) = Mmat3(iq,D3_GAB_TB_TB) 3722 Mmat3(iq,D3_GBB_TA_TA) = 1.0d+0*t1*(5.7375d-1*t5*s2f*t7 3723 + *t8/taub**5-1.272d+1*s3f*t12/t13**5)*wght+Mmat3(iq, 3724 + D3_GBB_TA_TA) 3725 else 3726 t1 = rhob+rhoa 3727 t2 = param(1) 3728 t3 = 4.0d-50*rhoa 3729 t4 = 4.0d-50*rhob 3730 sr(R_A) = rhoa 3731 sr(R_B) = rhob 3732 sg(G_AA) = t3 3733 sg(G_AB) = 0 3734 sg(G_BB) = t4 3735 s1f = 0.0d0 3736 call dcopy(NCOL_AMAT,0.0d0,0,s1a,1) 3737 call dcopy(NCOL_AMAT2,0.0d0,0,s1a2,1) 3738 call dcopy(NCOL_AMAT3,0.0d0,0,s1a3,1) 3739 call dcopy(NCOL_CMAT,0.0d0,0,s1c,1) 3740 call dcopy(NCOL_CMAT2,0.0d0,0,s1c2,1) 3741 call dcopy(NCOL_CMAT3,0.0d0,0,s1c3,1) 3742 call nwxcm_c_mpbe_d3(t2,tol_rho,ipol,1,1.0d0,sr,sg,s1f, 3743 + s1a,s1a2,s1a3,s1c,s1c2,s1c3) 3744 t5 = s1f 3745 sr(R_A) = rhoa 3746 sr(R_B) = 0.0d+0 3747 sg(G_AA) = t3 3748 sg(G_AB) = 0.0d+0 3749 sg(G_BB) = 0.0d+0 3750 s2f = 0.0d0 3751 call dcopy(NCOL_AMAT,0.0d0,0,s2a,1) 3752 call dcopy(NCOL_AMAT2,0.0d0,0,s2a2,1) 3753 call dcopy(NCOL_AMAT3,0.0d0,0,s2a3,1) 3754 call dcopy(NCOL_CMAT,0.0d0,0,s2c,1) 3755 call dcopy(NCOL_CMAT2,0.0d0,0,s2c2,1) 3756 call dcopy(NCOL_CMAT3,0.0d0,0,s2c3,1) 3757 call nwxcm_c_mpbe_d3(t2,tol_rho,2,1,1.0d0,sr,sg,s2f,s2a, 3758 + s2a2,s2a3,s2c,s2c2,s2c3) 3759 t6 = s2f 3760 t7 = 1/t1 3761 sr(R_A) = 0.0d+0 3762 sr(R_B) = rhob 3763 sg(G_AA) = 0.0d+0 3764 sg(G_AB) = 0.0d+0 3765 sg(G_BB) = t4 3766 s3f = 0.0d0 3767 call dcopy(NCOL_AMAT,0.0d0,0,s3a,1) 3768 call dcopy(NCOL_AMAT2,0.0d0,0,s3a2,1) 3769 call dcopy(NCOL_AMAT3,0.0d0,0,s3a3,1) 3770 call dcopy(NCOL_CMAT,0.0d0,0,s3c,1) 3771 call dcopy(NCOL_CMAT2,0.0d0,0,s3c2,1) 3772 call dcopy(NCOL_CMAT3,0.0d0,0,s3c3,1) 3773 call nwxcm_c_mpbe_d3(t2,tol_rho,2,1,1.0d0,sr,sg,s3f,s3a, 3774 + s3a2,s3a3,s3c,s3c2,s3c3) 3775 t8 = s3f 3776 t9 = -3.825d-1*rhob*t7*s3f-3.825d-1*rhoa*s2f*t7 3777 + +1.1325d+0*s1f 3778 t10 = 1/t1**2 3779 t11 = 3.825d-1*rhoa*t10*s2f 3780 t12 = 3.825d-1*rhob*t10*s3f 3781 t13 = s2a(D1_RA) 3782 t14 = -3.825d-1*s2f*t7-3.825d-1*rhoa*t13*t7+1.1325d+0 3783 + *s1a(D1_RA)+t12+t11 3784 t15 = 1.0d+0*t9*wght 3785 t16 = s3a(D1_RB) 3786 t17 = -3.825d-1*t7*s3f-3.825d-1*rhob*t16*t7+1.1325d+0 3787 + *s1a(D1_RB)+t12+t11 3788 t18 = 1/t1**3 3789 t19 = -7.65d-1*rhoa*t18*s2f 3790 t20 = -7.65d-1*rhob*t18*s3f 3791 t21 = s2a2(D2_RA_RA) 3792 t22 = -3.825d-1*rhoa*t21*t7-7.65d-1*t13*t7+7.65d-1*t10 3793 + *s2f+1.1325d+0*s1a2(D2_RA_RA)+t20+t19+7.65d-1*rhoa*t10 3794 + *t13 3795 t23 = 3.825d-1*t10*s3f+3.825d-1*t10*s2f+1.1325d+0*s1a2 3796 + (D2_RA_RB)+t20+t19+3.825d-1*rhob*t10*t16+3.825d-1*rhoa 3797 + *t10*t13 3798 t24 = s3a2(D2_RB_RB) 3799 t25 = 7.65d-1*t10*s3f-3.825d-1*rhob*t24*t7-7.65d-1*t16 3800 + *t7+1.1325d+0*s1a2(D2_RB_RB)+t20+t19+7.65d-1*rhob*t10 3801 + *t16 3802 t26 = 1/t1**4 3803 t27 = 2.2949999999999998d+0*rhoa*t26*s2f 3804 t28 = 2.2949999999999998d+0*rhob*t26*s3f 3805 t29 = 2.0d+0*t23*wght 3806 fnc(iq) = 1.0d+0*t1*t9*wght+fnc(iq) 3807 Amat(iq,D1_RA) = 1.0d+0*t1*t14*wght+t15+Amat(iq,D1_RA) 3808 Amat(iq,D1_RB) = 1.0d+0*t1*t17*wght+t15+Amat(iq,D1_RB) 3809 Cmat(iq,D1_GAA) = Cmat(iq,D1_GAA) 3810 Cmat(iq,D1_GAB) = Cmat(iq,D1_GAB) 3811 Cmat(iq,D1_GBB) = Cmat(iq,D1_GBB) 3812 Mmat(iq,D1_TA) = Mmat(iq,D1_TA) 3813 Mmat(iq,D1_TB) = Mmat(iq,D1_TB) 3814 Amat2(iq,D2_RA_RA) = 1.0d+0*t1*t22*wght+2.0d+0*t14*wght 3815 + +Amat2(iq,D2_RA_RA) 3816 Amat2(iq,D2_RA_RB) = 1.0d+0*t1*t23*wght+1.0d+0*t17*wght 3817 + +1.0d+0*t14*wght+Amat2(iq,D2_RA_RB) 3818 Amat2(iq,D2_RB_RB) = 1.0d+0*t1*t25*wght+2.0d+0*t17*wght 3819 + +Amat2(iq,D2_RB_RB) 3820 Cmat2(iq,D2_RA_GAA) = Cmat2(iq,D2_RA_GAA) 3821 Cmat2(iq,D2_RA_GAB) = Cmat2(iq,D2_RA_GAB) 3822 Cmat2(iq,D2_RA_GBB) = Cmat2(iq,D2_RA_GBB) 3823 Cmat2(iq,D2_RB_GAA) = Cmat2(iq,D2_RB_GAA) 3824 Cmat2(iq,D2_RB_GAB) = Cmat2(iq,D2_RB_GAB) 3825 Cmat2(iq,D2_RB_GBB) = Cmat2(iq,D2_RB_GBB) 3826 Cmat2(iq,D2_GAA_GAA) = Cmat2(iq,D2_GAA_GAA) 3827 Cmat2(iq,D2_GAA_GAB) = Cmat2(iq,D2_GAA_GAB) 3828 Cmat2(iq,D2_GAA_GBB) = Cmat2(iq,D2_GAA_GBB) 3829 Cmat2(iq,D2_GAB_GAB) = Cmat2(iq,D2_GAB_GAB) 3830 Cmat2(iq,D2_GAB_GBB) = Cmat2(iq,D2_GAB_GBB) 3831 Cmat2(iq,D2_GBB_GBB) = Cmat2(iq,D2_GBB_GBB) 3832 Mmat2(iq,D2_RA_TA) = Mmat2(iq,D2_RA_TA) 3833 Mmat2(iq,D2_RA_TB) = Mmat2(iq,D2_RA_TB) 3834 Mmat2(iq,D2_RB_TA) = Mmat2(iq,D2_RB_TA) 3835 Mmat2(iq,D2_RB_TB) = Mmat2(iq,D2_RB_TB) 3836 Mmat2(iq,D2_GAA_TA) = Mmat2(iq,D2_GAA_TA) 3837 Mmat2(iq,D2_GAA_TB) = Mmat2(iq,D2_GAA_TB) 3838 Mmat2(iq,D2_GAB_TA) = Mmat2(iq,D2_GAB_TA) 3839 Mmat2(iq,D2_GAB_TB) = Mmat2(iq,D2_GAB_TB) 3840 Mmat2(iq,D2_GBB_TA) = Mmat2(iq,D2_GBB_TA) 3841 Mmat2(iq,D2_GBB_TB) = Mmat2(iq,D2_GBB_TB) 3842 Mmat2(iq,D2_TA_TA) = Mmat2(iq,D2_TA_TA) 3843 Mmat2(iq,D2_TA_TB) = Mmat2(iq,D2_TA_TB) 3844 Mmat2(iq,D2_TB_TB) = Mmat2(iq,D2_TB_TB) 3845 Amat3(iq,D3_RA_RA_RA) = 1.0d+0*t1*(-3.825d-1*rhoa*s2a3 3846 + (D3_RA_RA_RA)*t7-1.1474999999999999d+0*t21*t7 3847 + -2.2949999999999998d+0*t18*s2f+1.1325d+0*s1a3 3848 + (D3_RA_RA_RA)+t28+t27+1.1474999999999999d+0*rhoa*t10 3849 + *t21-2.2949999999999998d+0*rhoa*t13*t18 3850 + +2.2949999999999998d+0*t10*t13)*wght+3.0d+0*t22*wght 3851 + +Amat3(iq,D3_RA_RA_RA) 3852 Amat3(iq,D3_RA_RA_RB) = 1.0d+0*t1*(-7.65d-1*t18*s3f 3853 + -1.53d+0*t18*s2f+1.1325d+0*s1a3(D3_RA_RA_RB)+t28+t27 3854 + +3.825d-1*rhoa*t10*t21-7.65d-1*rhob*t16*t18-1.53d+0 3855 + *rhoa*t13*t18+7.65d-1*t10*t13)*wght+1.0d+0*t22*wght 3856 + +t29+Amat3(iq,D3_RA_RA_RB) 3857 Amat3(iq,D3_RA_RB_RB) = 1.0d+0*t1*(-1.53d+0*t18*s3f 3858 + -7.65d-1*t18*s2f+1.1325d+0*s1a3(D3_RA_RB_RB)+t28+t27 3859 + +3.825d-1*rhob*t10*t24-1.53d+0*rhob*t16*t18-7.65d-1 3860 + *rhoa*t13*t18+7.65d-1*t10*t16)*wght+1.0d+0*t25*wght 3861 + +t29+Amat3(iq,D3_RA_RB_RB) 3862 Amat3(iq,D3_RB_RB_RB) = 1.0d+0*t1*(-3.825d-1*rhob*t7 3863 + *s3a3(D3_RB_RB_RB)-2.2949999999999998d+0*t18*s3f 3864 + -1.1474999999999999d+0*t24*t7+1.1325d+0*s1a3 3865 + (D3_RB_RB_RB)+t28+t27+1.1474999999999999d+0*rhob*t10 3866 + *t24-2.2949999999999998d+0*rhob*t16*t18 3867 + +2.2949999999999998d+0*t10*t16)*wght+3.0d+0*t25*wght 3868 + +Amat3(iq,D3_RB_RB_RB) 3869 Cmat3(iq,D3_RA_RA_GAA) = Cmat3(iq,D3_RA_RA_GAA) 3870 Cmat3(iq,D3_RA_RA_GAB) = Cmat3(iq,D3_RA_RA_GAB) 3871 Cmat3(iq,D3_RA_RA_GBB) = Cmat3(iq,D3_RA_RA_GBB) 3872 Cmat3(iq,D3_RA_RB_GAA) = Cmat3(iq,D3_RA_RB_GAA) 3873 Cmat3(iq,D3_RA_RB_GAB) = Cmat3(iq,D3_RA_RB_GAB) 3874 Cmat3(iq,D3_RA_RB_GBB) = Cmat3(iq,D3_RA_RB_GBB) 3875 Cmat3(iq,D3_RB_RB_GAA) = Cmat3(iq,D3_RB_RB_GAA) 3876 Cmat3(iq,D3_RB_RB_GAB) = Cmat3(iq,D3_RB_RB_GAB) 3877 Cmat3(iq,D3_RB_RB_GBB) = Cmat3(iq,D3_RB_RB_GBB) 3878 Cmat3(iq,D3_RA_GAA_GAA) = Cmat3(iq,D3_RA_GAA_GAA) 3879 Cmat3(iq,D3_RA_GAA_GAB) = Cmat3(iq,D3_RA_GAA_GAB) 3880 Cmat3(iq,D3_RA_GAA_GBB) = Cmat3(iq,D3_RA_GAA_GBB) 3881 Cmat3(iq,D3_RA_GAB_GAB) = Cmat3(iq,D3_RA_GAB_GAB) 3882 Cmat3(iq,D3_RA_GAB_GBB) = Cmat3(iq,D3_RA_GAB_GBB) 3883 Cmat3(iq,D3_RA_GBB_GBB) = Cmat3(iq,D3_RA_GBB_GBB) 3884 Cmat3(iq,D3_RB_GAA_GAA) = Cmat3(iq,D3_RB_GAA_GAA) 3885 Cmat3(iq,D3_RB_GAA_GAB) = Cmat3(iq,D3_RB_GAA_GAB) 3886 Cmat3(iq,D3_RB_GAA_GBB) = Cmat3(iq,D3_RB_GAA_GBB) 3887 Cmat3(iq,D3_RB_GAB_GAB) = Cmat3(iq,D3_RB_GAB_GAB) 3888 Cmat3(iq,D3_RB_GAB_GBB) = Cmat3(iq,D3_RB_GAB_GBB) 3889 Cmat3(iq,D3_RB_GBB_GBB) = Cmat3(iq,D3_RB_GBB_GBB) 3890 Cmat3(iq,D3_GAA_GAA_GAA) = Cmat3(iq,D3_GAA_GAA_GAA) 3891 Cmat3(iq,D3_GAA_GAA_GAB) = Cmat3(iq,D3_GAA_GAA_GAB) 3892 Cmat3(iq,D3_GAA_GAA_GBB) = Cmat3(iq,D3_GAA_GAA_GBB) 3893 Cmat3(iq,D3_GAA_GAB_GAB) = Cmat3(iq,D3_GAA_GAB_GAB) 3894 Cmat3(iq,D3_GAA_GAB_GBB) = Cmat3(iq,D3_GAA_GAB_GBB) 3895 Cmat3(iq,D3_GAA_GBB_GBB) = Cmat3(iq,D3_GAA_GBB_GBB) 3896 Cmat3(iq,D3_GAB_GAB_GAB) = Cmat3(iq,D3_GAB_GAB_GAB) 3897 Cmat3(iq,D3_GAB_GAB_GBB) = Cmat3(iq,D3_GAB_GAB_GBB) 3898 Cmat3(iq,D3_GAB_GBB_GBB) = Cmat3(iq,D3_GAB_GBB_GBB) 3899 Cmat3(iq,D3_GBB_GBB_GBB) = Cmat3(iq,D3_GBB_GBB_GBB) 3900 Mmat3(iq,D3_RA_RA_TA) = Mmat3(iq,D3_RA_RA_TA) 3901 Mmat3(iq,D3_RA_RA_TB) = Mmat3(iq,D3_RA_RA_TB) 3902 Mmat3(iq,D3_RA_RB_TA) = Mmat3(iq,D3_RA_RB_TA) 3903 Mmat3(iq,D3_RA_RB_TB) = Mmat3(iq,D3_RA_RB_TB) 3904 Mmat3(iq,D3_RB_RB_TA) = Mmat3(iq,D3_RB_RB_TA) 3905 Mmat3(iq,D3_RB_RB_TB) = Mmat3(iq,D3_RB_RB_TB) 3906 Mmat3(iq,D3_RA_GAA_TA) = Mmat3(iq,D3_RA_GAA_TA) 3907 Mmat3(iq,D3_RA_GAA_TB) = Mmat3(iq,D3_RA_GAA_TB) 3908 Mmat3(iq,D3_RA_GAB_TA) = Mmat3(iq,D3_RA_GAB_TA) 3909 Mmat3(iq,D3_RA_GAB_TB) = Mmat3(iq,D3_RA_GAB_TB) 3910 Mmat3(iq,D3_RA_GBB_TA) = Mmat3(iq,D3_RA_GBB_TA) 3911 Mmat3(iq,D3_RA_GBB_TB) = Mmat3(iq,D3_RA_GBB_TB) 3912 Mmat3(iq,D3_RB_GAA_TA) = Mmat3(iq,D3_RB_GAA_TA) 3913 Mmat3(iq,D3_RB_GAA_TB) = Mmat3(iq,D3_RB_GAA_TB) 3914 Mmat3(iq,D3_RB_GAB_TA) = Mmat3(iq,D3_RB_GAB_TA) 3915 Mmat3(iq,D3_RB_GAB_TB) = Mmat3(iq,D3_RB_GAB_TB) 3916 Mmat3(iq,D3_RB_GBB_TA) = Mmat3(iq,D3_RB_GBB_TA) 3917 Mmat3(iq,D3_RB_GBB_TB) = Mmat3(iq,D3_RB_GBB_TB) 3918 Mmat3(iq,D3_RA_TA_TA) = Mmat3(iq,D3_RA_TA_TA) 3919 Mmat3(iq,D3_RA_TA_TB) = Mmat3(iq,D3_RA_TA_TB) 3920 Mmat3(iq,D3_RA_TB_TB) = Mmat3(iq,D3_RA_TB_TB) 3921 Mmat3(iq,D3_RB_TA_TA) = Mmat3(iq,D3_RB_TA_TA) 3922 Mmat3(iq,D3_RB_TA_TB) = Mmat3(iq,D3_RB_TA_TB) 3923 Mmat3(iq,D3_RB_TB_TB) = Mmat3(iq,D3_RB_TB_TB) 3924 Mmat3(iq,D3_GAA_GAA_TA) = Mmat3(iq,D3_GAA_GAA_TA) 3925 Mmat3(iq,D3_GAA_GAA_TB) = Mmat3(iq,D3_GAA_GAA_TB) 3926 Mmat3(iq,D3_GAA_GAB_TA) = Mmat3(iq,D3_GAA_GAB_TA) 3927 Mmat3(iq,D3_GAA_GAB_TB) = Mmat3(iq,D3_GAA_GAB_TB) 3928 Mmat3(iq,D3_GAA_GBB_TA) = Mmat3(iq,D3_GAA_GBB_TA) 3929 Mmat3(iq,D3_GAA_GBB_TB) = Mmat3(iq,D3_GAA_GBB_TB) 3930 Mmat3(iq,D3_GAB_GAB_TA) = Mmat3(iq,D3_GAB_GAB_TA) 3931 Mmat3(iq,D3_GAB_GAB_TB) = Mmat3(iq,D3_GAB_GAB_TB) 3932 Mmat3(iq,D3_GAB_GBB_TA) = Mmat3(iq,D3_GAB_GBB_TA) 3933 Mmat3(iq,D3_GAB_GBB_TB) = Mmat3(iq,D3_GAB_GBB_TB) 3934 Mmat3(iq,D3_GBB_GBB_TA) = Mmat3(iq,D3_GBB_GBB_TA) 3935 Mmat3(iq,D3_GBB_GBB_TB) = Mmat3(iq,D3_GBB_GBB_TB) 3936 Mmat3(iq,D3_GAA_TA_TA) = Mmat3(iq,D3_GAA_TA_TA) 3937 Mmat3(iq,D3_GAA_TA_TB) = Mmat3(iq,D3_GAA_TA_TB) 3938 Mmat3(iq,D3_GAA_TB_TB) = Mmat3(iq,D3_GAA_TB_TB) 3939 Mmat3(iq,D3_GAB_TA_TA) = Mmat3(iq,D3_GAB_TA_TA) 3940 Mmat3(iq,D3_GAB_TA_TB) = Mmat3(iq,D3_GAB_TA_TB) 3941 Mmat3(iq,D3_GAB_TB_TB) = Mmat3(iq,D3_GAB_TB_TB) 3942 Mmat3(iq,D3_GBB_TA_TA) = Mmat3(iq,D3_GBB_TA_TA) 3943 endif 3944 elseif (rhoa.gt.tol_rho.and.rhob.le.tol_rho) then 3945 if (taua.gt.tol_rho.and.taub.gt.tol_rho) then 3946 fnc(iq) = fnc(iq) 3947 Amat(iq,D1_RA) = Amat(iq,D1_RA) 3948 Cmat(iq,D1_GAA) = Cmat(iq,D1_GAA) 3949 Mmat(iq,D1_TA) = Mmat(iq,D1_TA) 3950 Mmat(iq,D1_TB) = Mmat(iq,D1_TB) 3951 Amat2(iq,D2_RA_RA) = Amat2(iq,D2_RA_RA) 3952 Cmat2(iq,D2_RA_GAA) = Cmat2(iq,D2_RA_GAA) 3953 Cmat2(iq,D2_GAA_GAA) = Cmat2(iq,D2_GAA_GAA) 3954 Mmat2(iq,D2_RA_TA) = Mmat2(iq,D2_RA_TA) 3955 Mmat2(iq,D2_RA_TB) = Mmat2(iq,D2_RA_TB) 3956 Mmat2(iq,D2_GAA_TA) = Mmat2(iq,D2_GAA_TA) 3957 Mmat2(iq,D2_GAA_TB) = Mmat2(iq,D2_GAA_TB) 3958 Mmat2(iq,D2_TA_TA) = Mmat2(iq,D2_TA_TA) 3959 Mmat2(iq,D2_TA_TB) = Mmat2(iq,D2_TA_TB) 3960 Mmat2(iq,D2_TB_TB) = Mmat2(iq,D2_TB_TB) 3961 Amat3(iq,D3_RA_RA_RA) = Amat3(iq,D3_RA_RA_RA) 3962 Cmat3(iq,D3_RA_RA_GAA) = Cmat3(iq,D3_RA_RA_GAA) 3963 Cmat3(iq,D3_RA_GAA_GAA) = Cmat3(iq,D3_RA_GAA_GAA) 3964 Cmat3(iq,D3_GAA_GAA_GAA) = Cmat3(iq,D3_GAA_GAA_GAA) 3965 Mmat3(iq,D3_RA_RA_TA) = Mmat3(iq,D3_RA_RA_TA) 3966 Mmat3(iq,D3_RA_RA_TB) = Mmat3(iq,D3_RA_RA_TB) 3967 Mmat3(iq,D3_RA_GAA_TA) = Mmat3(iq,D3_RA_GAA_TA) 3968 Mmat3(iq,D3_RA_GAA_TB) = Mmat3(iq,D3_RA_GAA_TB) 3969 Mmat3(iq,D3_GAA_GAA_TA) = Mmat3(iq,D3_GAA_GAA_TA) 3970 Mmat3(iq,D3_GAA_GAA_TB) = Mmat3(iq,D3_GAA_GAA_TB) 3971 Mmat3(iq,D3_RA_TA_TA) = Mmat3(iq,D3_RA_TA_TA) 3972 Mmat3(iq,D3_RA_TA_TB) = Mmat3(iq,D3_RA_TA_TB) 3973 Mmat3(iq,D3_RA_TB_TB) = Mmat3(iq,D3_RA_TB_TB) 3974 Mmat3(iq,D3_GAA_TA_TA) = Mmat3(iq,D3_GAA_TA_TA) 3975 Mmat3(iq,D3_GAA_TA_TB) = Mmat3(iq,D3_GAA_TA_TB) 3976 Mmat3(iq,D3_GAA_TB_TB) = Mmat3(iq,D3_GAA_TB_TB) 3977 Mmat3(iq,D3_TA_TA_TA) = Mmat3(iq,D3_TA_TA_TA) 3978 Mmat3(iq,D3_TA_TA_TB) = Mmat3(iq,D3_TA_TA_TB) 3979 Mmat3(iq,D3_TA_TB_TB) = Mmat3(iq,D3_TA_TB_TB) 3980 Mmat3(iq,D3_TB_TB_TB) = Mmat3(iq,D3_TB_TB_TB) 3981 elseif (taua.gt.tol_rho.and.taub.le.tol_rho) then 3982 fnc(iq) = fnc(iq) 3983 Amat(iq,D1_RA) = Amat(iq,D1_RA) 3984 Cmat(iq,D1_GAA) = Cmat(iq,D1_GAA) 3985 Mmat(iq,D1_TA) = Mmat(iq,D1_TA) 3986 Mmat(iq,D1_TB) = Mmat(iq,D1_TB) 3987 Amat2(iq,D2_RA_RA) = Amat2(iq,D2_RA_RA) 3988 Cmat2(iq,D2_RA_GAA) = Cmat2(iq,D2_RA_GAA) 3989 Cmat2(iq,D2_GAA_GAA) = Cmat2(iq,D2_GAA_GAA) 3990 Mmat2(iq,D2_RA_TA) = Mmat2(iq,D2_RA_TA) 3991 Mmat2(iq,D2_RA_TB) = Mmat2(iq,D2_RA_TB) 3992 Mmat2(iq,D2_GAA_TA) = Mmat2(iq,D2_GAA_TA) 3993 Mmat2(iq,D2_GAA_TB) = Mmat2(iq,D2_GAA_TB) 3994 Mmat2(iq,D2_TA_TA) = Mmat2(iq,D2_TA_TA) 3995 Mmat2(iq,D2_TA_TB) = Mmat2(iq,D2_TA_TB) 3996 Mmat2(iq,D2_TB_TB) = Mmat2(iq,D2_TB_TB) 3997 Amat3(iq,D3_RA_RA_RA) = Amat3(iq,D3_RA_RA_RA) 3998 Cmat3(iq,D3_RA_RA_GAA) = Cmat3(iq,D3_RA_RA_GAA) 3999 Cmat3(iq,D3_RA_GAA_GAA) = Cmat3(iq,D3_RA_GAA_GAA) 4000 Cmat3(iq,D3_GAA_GAA_GAA) = Cmat3(iq,D3_GAA_GAA_GAA) 4001 Mmat3(iq,D3_RA_RA_TA) = Mmat3(iq,D3_RA_RA_TA) 4002 Mmat3(iq,D3_RA_RA_TB) = Mmat3(iq,D3_RA_RA_TB) 4003 Mmat3(iq,D3_RA_GAA_TA) = Mmat3(iq,D3_RA_GAA_TA) 4004 Mmat3(iq,D3_RA_GAA_TB) = Mmat3(iq,D3_RA_GAA_TB) 4005 Mmat3(iq,D3_GAA_GAA_TA) = Mmat3(iq,D3_GAA_GAA_TA) 4006 Mmat3(iq,D3_GAA_GAA_TB) = Mmat3(iq,D3_GAA_GAA_TB) 4007 Mmat3(iq,D3_RA_TA_TA) = Mmat3(iq,D3_RA_TA_TA) 4008 Mmat3(iq,D3_RA_TA_TB) = Mmat3(iq,D3_RA_TA_TB) 4009 Mmat3(iq,D3_RA_TB_TB) = Mmat3(iq,D3_RA_TB_TB) 4010 Mmat3(iq,D3_GAA_TA_TA) = Mmat3(iq,D3_GAA_TA_TA) 4011 Mmat3(iq,D3_GAA_TA_TB) = Mmat3(iq,D3_GAA_TA_TB) 4012 Mmat3(iq,D3_GAA_TB_TB) = Mmat3(iq,D3_GAA_TB_TB) 4013 Mmat3(iq,D3_TA_TA_TA) = Mmat3(iq,D3_TA_TA_TA) 4014 Mmat3(iq,D3_TA_TA_TB) = Mmat3(iq,D3_TA_TA_TB) 4015 Mmat3(iq,D3_TA_TB_TB) = Mmat3(iq,D3_TA_TB_TB) 4016 Mmat3(iq,D3_TB_TB_TB) = Mmat3(iq,D3_TB_TB_TB) 4017 elseif (taua.le.tol_rho.and.taub.gt.tol_rho) then 4018 fnc(iq) = fnc(iq) 4019 Amat(iq,D1_RA) = Amat(iq,D1_RA) 4020 Cmat(iq,D1_GAA) = Cmat(iq,D1_GAA) 4021 Mmat(iq,D1_TA) = Mmat(iq,D1_TA) 4022 Mmat(iq,D1_TB) = Mmat(iq,D1_TB) 4023 Amat2(iq,D2_RA_RA) = Amat2(iq,D2_RA_RA) 4024 Cmat2(iq,D2_RA_GAA) = Cmat2(iq,D2_RA_GAA) 4025 Cmat2(iq,D2_GAA_GAA) = Cmat2(iq,D2_GAA_GAA) 4026 Mmat2(iq,D2_RA_TA) = Mmat2(iq,D2_RA_TA) 4027 Mmat2(iq,D2_RA_TB) = Mmat2(iq,D2_RA_TB) 4028 Mmat2(iq,D2_GAA_TA) = Mmat2(iq,D2_GAA_TA) 4029 Mmat2(iq,D2_GAA_TB) = Mmat2(iq,D2_GAA_TB) 4030 Mmat2(iq,D2_TA_TA) = Mmat2(iq,D2_TA_TA) 4031 Mmat2(iq,D2_TA_TB) = Mmat2(iq,D2_TA_TB) 4032 Mmat2(iq,D2_TB_TB) = Mmat2(iq,D2_TB_TB) 4033 Amat3(iq,D3_RA_RA_RA) = Amat3(iq,D3_RA_RA_RA) 4034 Cmat3(iq,D3_RA_RA_GAA) = Cmat3(iq,D3_RA_RA_GAA) 4035 Cmat3(iq,D3_RA_GAA_GAA) = Cmat3(iq,D3_RA_GAA_GAA) 4036 Cmat3(iq,D3_GAA_GAA_GAA) = Cmat3(iq,D3_GAA_GAA_GAA) 4037 Mmat3(iq,D3_RA_RA_TA) = Mmat3(iq,D3_RA_RA_TA) 4038 Mmat3(iq,D3_RA_RA_TB) = Mmat3(iq,D3_RA_RA_TB) 4039 Mmat3(iq,D3_RA_GAA_TA) = Mmat3(iq,D3_RA_GAA_TA) 4040 Mmat3(iq,D3_RA_GAA_TB) = Mmat3(iq,D3_RA_GAA_TB) 4041 Mmat3(iq,D3_GAA_GAA_TA) = Mmat3(iq,D3_GAA_GAA_TA) 4042 Mmat3(iq,D3_GAA_GAA_TB) = Mmat3(iq,D3_GAA_GAA_TB) 4043 Mmat3(iq,D3_RA_TA_TA) = Mmat3(iq,D3_RA_TA_TA) 4044 Mmat3(iq,D3_RA_TA_TB) = Mmat3(iq,D3_RA_TA_TB) 4045 Mmat3(iq,D3_RA_TB_TB) = Mmat3(iq,D3_RA_TB_TB) 4046 Mmat3(iq,D3_GAA_TA_TA) = Mmat3(iq,D3_GAA_TA_TA) 4047 Mmat3(iq,D3_GAA_TA_TB) = Mmat3(iq,D3_GAA_TA_TB) 4048 Mmat3(iq,D3_GAA_TB_TB) = Mmat3(iq,D3_GAA_TB_TB) 4049 Mmat3(iq,D3_TA_TA_TA) = Mmat3(iq,D3_TA_TA_TA) 4050 Mmat3(iq,D3_TA_TA_TB) = Mmat3(iq,D3_TA_TA_TB) 4051 Mmat3(iq,D3_TA_TB_TB) = Mmat3(iq,D3_TA_TB_TB) 4052 Mmat3(iq,D3_TB_TB_TB) = Mmat3(iq,D3_TB_TB_TB) 4053 else 4054 fnc(iq) = fnc(iq) 4055 Amat(iq,D1_RA) = Amat(iq,D1_RA) 4056 Cmat(iq,D1_GAA) = Cmat(iq,D1_GAA) 4057 Mmat(iq,D1_TA) = Mmat(iq,D1_TA) 4058 Mmat(iq,D1_TB) = Mmat(iq,D1_TB) 4059 Amat2(iq,D2_RA_RA) = Amat2(iq,D2_RA_RA) 4060 Cmat2(iq,D2_RA_GAA) = Cmat2(iq,D2_RA_GAA) 4061 Cmat2(iq,D2_GAA_GAA) = Cmat2(iq,D2_GAA_GAA) 4062 Mmat2(iq,D2_RA_TA) = Mmat2(iq,D2_RA_TA) 4063 Mmat2(iq,D2_RA_TB) = Mmat2(iq,D2_RA_TB) 4064 Mmat2(iq,D2_GAA_TA) = Mmat2(iq,D2_GAA_TA) 4065 Mmat2(iq,D2_GAA_TB) = Mmat2(iq,D2_GAA_TB) 4066 Mmat2(iq,D2_TA_TA) = Mmat2(iq,D2_TA_TA) 4067 Mmat2(iq,D2_TA_TB) = Mmat2(iq,D2_TA_TB) 4068 Mmat2(iq,D2_TB_TB) = Mmat2(iq,D2_TB_TB) 4069 Amat3(iq,D3_RA_RA_RA) = Amat3(iq,D3_RA_RA_RA) 4070 Cmat3(iq,D3_RA_RA_GAA) = Cmat3(iq,D3_RA_RA_GAA) 4071 Cmat3(iq,D3_RA_GAA_GAA) = Cmat3(iq,D3_RA_GAA_GAA) 4072 Cmat3(iq,D3_GAA_GAA_GAA) = Cmat3(iq,D3_GAA_GAA_GAA) 4073 Mmat3(iq,D3_RA_RA_TA) = Mmat3(iq,D3_RA_RA_TA) 4074 Mmat3(iq,D3_RA_RA_TB) = Mmat3(iq,D3_RA_RA_TB) 4075 Mmat3(iq,D3_RA_GAA_TA) = Mmat3(iq,D3_RA_GAA_TA) 4076 Mmat3(iq,D3_RA_GAA_TB) = Mmat3(iq,D3_RA_GAA_TB) 4077 Mmat3(iq,D3_GAA_GAA_TA) = Mmat3(iq,D3_GAA_GAA_TA) 4078 Mmat3(iq,D3_GAA_GAA_TB) = Mmat3(iq,D3_GAA_GAA_TB) 4079 Mmat3(iq,D3_RA_TA_TA) = Mmat3(iq,D3_RA_TA_TA) 4080 Mmat3(iq,D3_RA_TA_TB) = Mmat3(iq,D3_RA_TA_TB) 4081 Mmat3(iq,D3_RA_TB_TB) = Mmat3(iq,D3_RA_TB_TB) 4082 Mmat3(iq,D3_GAA_TA_TA) = Mmat3(iq,D3_GAA_TA_TA) 4083 Mmat3(iq,D3_GAA_TA_TB) = Mmat3(iq,D3_GAA_TA_TB) 4084 Mmat3(iq,D3_GAA_TB_TB) = Mmat3(iq,D3_GAA_TB_TB) 4085 Mmat3(iq,D3_TA_TA_TA) = Mmat3(iq,D3_TA_TA_TA) 4086 Mmat3(iq,D3_TA_TA_TB) = Mmat3(iq,D3_TA_TA_TB) 4087 Mmat3(iq,D3_TA_TB_TB) = Mmat3(iq,D3_TA_TB_TB) 4088 Mmat3(iq,D3_TB_TB_TB) = Mmat3(iq,D3_TB_TB_TB) 4089 endif 4090 elseif (rhoa.le.tol_rho.and.rhob.gt.tol_rho) then 4091 if (taua.gt.tol_rho.and.taub.gt.tol_rho) then 4092 fnc(iq) = fnc(iq) 4093 Amat(iq,D1_RB) = Amat(iq,D1_RB) 4094 Cmat(iq,D1_GBB) = Cmat(iq,D1_GBB) 4095 Mmat(iq,D1_TB) = Mmat(iq,D1_TB) 4096 Mmat(iq,D1_TA) = Mmat(iq,D1_TA) 4097 Amat2(iq,D2_RB_RB) = Amat2(iq,D2_RB_RB) 4098 Cmat2(iq,D2_RB_GBB) = Cmat2(iq,D2_RB_GBB) 4099 Cmat2(iq,D2_GBB_GBB) = Cmat2(iq,D2_GBB_GBB) 4100 Mmat2(iq,D2_RB_TA) = Mmat2(iq,D2_RB_TA) 4101 Mmat2(iq,D2_RB_TB) = Mmat2(iq,D2_RB_TB) 4102 Mmat2(iq,D2_GBB_TA) = Mmat2(iq,D2_GBB_TA) 4103 Mmat2(iq,D2_GBB_TB) = Mmat2(iq,D2_GBB_TB) 4104 Mmat2(iq,D2_TA_TA) = Mmat2(iq,D2_TA_TA) 4105 Mmat2(iq,D2_TA_TB) = Mmat2(iq,D2_TA_TB) 4106 Mmat2(iq,D2_TB_TB) = Mmat2(iq,D2_TB_TB) 4107 Amat3(iq,D3_RB_RB_RB) = Amat3(iq,D3_RB_RB_RB) 4108 Cmat3(iq,D3_RB_RB_GBB) = Cmat3(iq,D3_RB_RB_GBB) 4109 Cmat3(iq,D3_RB_GBB_GBB) = Cmat3(iq,D3_RB_GBB_GBB) 4110 Cmat3(iq,D3_GBB_GBB_GBB) = Cmat3(iq,D3_GBB_GBB_GBB) 4111 Mmat3(iq,D3_RB_RB_TA) = Mmat3(iq,D3_RB_RB_TA) 4112 Mmat3(iq,D3_RB_RB_TB) = Mmat3(iq,D3_RB_RB_TB) 4113 Mmat3(iq,D3_RB_GBB_TA) = Mmat3(iq,D3_RB_GBB_TA) 4114 Mmat3(iq,D3_RB_GBB_TB) = Mmat3(iq,D3_RB_GBB_TB) 4115 Mmat3(iq,D3_GBB_GBB_TA) = Mmat3(iq,D3_GBB_GBB_TA) 4116 Mmat3(iq,D3_GBB_GBB_TB) = Mmat3(iq,D3_GBB_GBB_TB) 4117 Mmat3(iq,D3_RB_TA_TA) = Mmat3(iq,D3_RB_TA_TA) 4118 Mmat3(iq,D3_RB_TA_TB) = Mmat3(iq,D3_RB_TA_TB) 4119 Mmat3(iq,D3_RB_TB_TB) = Mmat3(iq,D3_RB_TB_TB) 4120 Mmat3(iq,D3_GBB_TA_TA) = Mmat3(iq,D3_GBB_TA_TA) 4121 Mmat3(iq,D3_GBB_TA_TB) = Mmat3(iq,D3_GBB_TA_TB) 4122 Mmat3(iq,D3_GBB_TB_TB) = Mmat3(iq,D3_GBB_TB_TB) 4123 Mmat3(iq,D3_TA_TA_TA) = Mmat3(iq,D3_TA_TA_TA) 4124 Mmat3(iq,D3_TA_TA_TB) = Mmat3(iq,D3_TA_TA_TB) 4125 Mmat3(iq,D3_TA_TB_TB) = Mmat3(iq,D3_TA_TB_TB) 4126 Mmat3(iq,D3_TB_TB_TB) = Mmat3(iq,D3_TB_TB_TB) 4127 elseif (taua.gt.tol_rho.and.taub.le.tol_rho) then 4128 fnc(iq) = fnc(iq) 4129 Amat(iq,D1_RB) = Amat(iq,D1_RB) 4130 Cmat(iq,D1_GBB) = Cmat(iq,D1_GBB) 4131 Mmat(iq,D1_TB) = Mmat(iq,D1_TB) 4132 Mmat(iq,D1_TA) = Mmat(iq,D1_TA) 4133 Amat2(iq,D2_RB_RB) = Amat2(iq,D2_RB_RB) 4134 Cmat2(iq,D2_RB_GBB) = Cmat2(iq,D2_RB_GBB) 4135 Cmat2(iq,D2_GBB_GBB) = Cmat2(iq,D2_GBB_GBB) 4136 Mmat2(iq,D2_RB_TA) = Mmat2(iq,D2_RB_TA) 4137 Mmat2(iq,D2_RB_TB) = Mmat2(iq,D2_RB_TB) 4138 Mmat2(iq,D2_GBB_TA) = Mmat2(iq,D2_GBB_TA) 4139 Mmat2(iq,D2_GBB_TB) = Mmat2(iq,D2_GBB_TB) 4140 Mmat2(iq,D2_TA_TA) = Mmat2(iq,D2_TA_TA) 4141 Mmat2(iq,D2_TA_TB) = Mmat2(iq,D2_TA_TB) 4142 Mmat2(iq,D2_TB_TB) = Mmat2(iq,D2_TB_TB) 4143 Amat3(iq,D3_RB_RB_RB) = Amat3(iq,D3_RB_RB_RB) 4144 Cmat3(iq,D3_RB_RB_GBB) = Cmat3(iq,D3_RB_RB_GBB) 4145 Cmat3(iq,D3_RB_GBB_GBB) = Cmat3(iq,D3_RB_GBB_GBB) 4146 Cmat3(iq,D3_GBB_GBB_GBB) = Cmat3(iq,D3_GBB_GBB_GBB) 4147 Mmat3(iq,D3_RB_RB_TA) = Mmat3(iq,D3_RB_RB_TA) 4148 Mmat3(iq,D3_RB_RB_TB) = Mmat3(iq,D3_RB_RB_TB) 4149 Mmat3(iq,D3_RB_GBB_TA) = Mmat3(iq,D3_RB_GBB_TA) 4150 Mmat3(iq,D3_RB_GBB_TB) = Mmat3(iq,D3_RB_GBB_TB) 4151 Mmat3(iq,D3_GBB_GBB_TA) = Mmat3(iq,D3_GBB_GBB_TA) 4152 Mmat3(iq,D3_GBB_GBB_TB) = Mmat3(iq,D3_GBB_GBB_TB) 4153 Mmat3(iq,D3_RB_TA_TA) = Mmat3(iq,D3_RB_TA_TA) 4154 Mmat3(iq,D3_RB_TA_TB) = Mmat3(iq,D3_RB_TA_TB) 4155 Mmat3(iq,D3_RB_TB_TB) = Mmat3(iq,D3_RB_TB_TB) 4156 Mmat3(iq,D3_GBB_TA_TA) = Mmat3(iq,D3_GBB_TA_TA) 4157 Mmat3(iq,D3_GBB_TA_TB) = Mmat3(iq,D3_GBB_TA_TB) 4158 Mmat3(iq,D3_GBB_TB_TB) = Mmat3(iq,D3_GBB_TB_TB) 4159 Mmat3(iq,D3_TA_TA_TA) = Mmat3(iq,D3_TA_TA_TA) 4160 Mmat3(iq,D3_TA_TA_TB) = Mmat3(iq,D3_TA_TA_TB) 4161 Mmat3(iq,D3_TA_TB_TB) = Mmat3(iq,D3_TA_TB_TB) 4162 Mmat3(iq,D3_TB_TB_TB) = Mmat3(iq,D3_TB_TB_TB) 4163 elseif (taua.le.tol_rho.and.taub.gt.tol_rho) then 4164 fnc(iq) = fnc(iq) 4165 Amat(iq,D1_RB) = Amat(iq,D1_RB) 4166 Cmat(iq,D1_GBB) = Cmat(iq,D1_GBB) 4167 Mmat(iq,D1_TB) = Mmat(iq,D1_TB) 4168 Mmat(iq,D1_TA) = Mmat(iq,D1_TA) 4169 Amat2(iq,D2_RB_RB) = Amat2(iq,D2_RB_RB) 4170 Cmat2(iq,D2_RB_GBB) = Cmat2(iq,D2_RB_GBB) 4171 Cmat2(iq,D2_GBB_GBB) = Cmat2(iq,D2_GBB_GBB) 4172 Mmat2(iq,D2_RB_TA) = Mmat2(iq,D2_RB_TA) 4173 Mmat2(iq,D2_RB_TB) = Mmat2(iq,D2_RB_TB) 4174 Mmat2(iq,D2_GBB_TA) = Mmat2(iq,D2_GBB_TA) 4175 Mmat2(iq,D2_GBB_TB) = Mmat2(iq,D2_GBB_TB) 4176 Mmat2(iq,D2_TA_TA) = Mmat2(iq,D2_TA_TA) 4177 Mmat2(iq,D2_TA_TB) = Mmat2(iq,D2_TA_TB) 4178 Mmat2(iq,D2_TB_TB) = Mmat2(iq,D2_TB_TB) 4179 Amat3(iq,D3_RB_RB_RB) = Amat3(iq,D3_RB_RB_RB) 4180 Cmat3(iq,D3_RB_RB_GBB) = Cmat3(iq,D3_RB_RB_GBB) 4181 Cmat3(iq,D3_RB_GBB_GBB) = Cmat3(iq,D3_RB_GBB_GBB) 4182 Cmat3(iq,D3_GBB_GBB_GBB) = Cmat3(iq,D3_GBB_GBB_GBB) 4183 Mmat3(iq,D3_RB_RB_TA) = Mmat3(iq,D3_RB_RB_TA) 4184 Mmat3(iq,D3_RB_RB_TB) = Mmat3(iq,D3_RB_RB_TB) 4185 Mmat3(iq,D3_RB_GBB_TA) = Mmat3(iq,D3_RB_GBB_TA) 4186 Mmat3(iq,D3_RB_GBB_TB) = Mmat3(iq,D3_RB_GBB_TB) 4187 Mmat3(iq,D3_GBB_GBB_TA) = Mmat3(iq,D3_GBB_GBB_TA) 4188 Mmat3(iq,D3_GBB_GBB_TB) = Mmat3(iq,D3_GBB_GBB_TB) 4189 Mmat3(iq,D3_RB_TA_TA) = Mmat3(iq,D3_RB_TA_TA) 4190 Mmat3(iq,D3_RB_TA_TB) = Mmat3(iq,D3_RB_TA_TB) 4191 Mmat3(iq,D3_RB_TB_TB) = Mmat3(iq,D3_RB_TB_TB) 4192 Mmat3(iq,D3_GBB_TA_TA) = Mmat3(iq,D3_GBB_TA_TA) 4193 Mmat3(iq,D3_GBB_TA_TB) = Mmat3(iq,D3_GBB_TA_TB) 4194 Mmat3(iq,D3_GBB_TB_TB) = Mmat3(iq,D3_GBB_TB_TB) 4195 Mmat3(iq,D3_TA_TA_TA) = Mmat3(iq,D3_TA_TA_TA) 4196 Mmat3(iq,D3_TA_TA_TB) = Mmat3(iq,D3_TA_TA_TB) 4197 Mmat3(iq,D3_TA_TB_TB) = Mmat3(iq,D3_TA_TB_TB) 4198 Mmat3(iq,D3_TB_TB_TB) = Mmat3(iq,D3_TB_TB_TB) 4199 else 4200 fnc(iq) = fnc(iq) 4201 Amat(iq,D1_RB) = Amat(iq,D1_RB) 4202 Cmat(iq,D1_GBB) = Cmat(iq,D1_GBB) 4203 Mmat(iq,D1_TB) = Mmat(iq,D1_TB) 4204 Mmat(iq,D1_TA) = Mmat(iq,D1_TA) 4205 Amat2(iq,D2_RB_RB) = Amat2(iq,D2_RB_RB) 4206 Cmat2(iq,D2_RB_GBB) = Cmat2(iq,D2_RB_GBB) 4207 Cmat2(iq,D2_GBB_GBB) = Cmat2(iq,D2_GBB_GBB) 4208 Mmat2(iq,D2_RB_TA) = Mmat2(iq,D2_RB_TA) 4209 Mmat2(iq,D2_RB_TB) = Mmat2(iq,D2_RB_TB) 4210 Mmat2(iq,D2_GBB_TA) = Mmat2(iq,D2_GBB_TA) 4211 Mmat2(iq,D2_GBB_TB) = Mmat2(iq,D2_GBB_TB) 4212 Mmat2(iq,D2_TA_TA) = Mmat2(iq,D2_TA_TA) 4213 Mmat2(iq,D2_TA_TB) = Mmat2(iq,D2_TA_TB) 4214 Mmat2(iq,D2_TB_TB) = Mmat2(iq,D2_TB_TB) 4215 Amat3(iq,D3_RB_RB_RB) = Amat3(iq,D3_RB_RB_RB) 4216 Cmat3(iq,D3_RB_RB_GBB) = Cmat3(iq,D3_RB_RB_GBB) 4217 Cmat3(iq,D3_RB_GBB_GBB) = Cmat3(iq,D3_RB_GBB_GBB) 4218 Cmat3(iq,D3_GBB_GBB_GBB) = Cmat3(iq,D3_GBB_GBB_GBB) 4219 Mmat3(iq,D3_RB_RB_TA) = Mmat3(iq,D3_RB_RB_TA) 4220 Mmat3(iq,D3_RB_RB_TB) = Mmat3(iq,D3_RB_RB_TB) 4221 Mmat3(iq,D3_RB_GBB_TA) = Mmat3(iq,D3_RB_GBB_TA) 4222 Mmat3(iq,D3_RB_GBB_TB) = Mmat3(iq,D3_RB_GBB_TB) 4223 Mmat3(iq,D3_GBB_GBB_TA) = Mmat3(iq,D3_GBB_GBB_TA) 4224 Mmat3(iq,D3_GBB_GBB_TB) = Mmat3(iq,D3_GBB_GBB_TB) 4225 Mmat3(iq,D3_RB_TA_TA) = Mmat3(iq,D3_RB_TA_TA) 4226 Mmat3(iq,D3_RB_TA_TB) = Mmat3(iq,D3_RB_TA_TB) 4227 Mmat3(iq,D3_RB_TB_TB) = Mmat3(iq,D3_RB_TB_TB) 4228 Mmat3(iq,D3_GBB_TA_TA) = Mmat3(iq,D3_GBB_TA_TA) 4229 Mmat3(iq,D3_GBB_TA_TB) = Mmat3(iq,D3_GBB_TA_TB) 4230 Mmat3(iq,D3_GBB_TB_TB) = Mmat3(iq,D3_GBB_TB_TB) 4231 Mmat3(iq,D3_TA_TA_TA) = Mmat3(iq,D3_TA_TA_TA) 4232 Mmat3(iq,D3_TA_TA_TB) = Mmat3(iq,D3_TA_TA_TB) 4233 Mmat3(iq,D3_TA_TB_TB) = Mmat3(iq,D3_TA_TB_TB) 4234 Mmat3(iq,D3_TB_TB_TB) = Mmat3(iq,D3_TB_TB_TB) 4235 endif 4236 endif ! rhoa.gt.tol_rho.and.rhob.gt.tol_rho 4237 endif ! ipol.eq.1 4238 enddo ! iq 4239 end subroutine nwxcm_c_pkzb99_d3 4240C> @} 4241