| File: | gromacs/gmxlib/nonbonded/nb_free_energy.c |
| Location: | line 247, column 5 |
| Description: | Value stored to 'nj1' is never read |
| 1 | /* |
| 2 | * This file is part of the GROMACS molecular simulation package. |
| 3 | * |
| 4 | * Copyright (c) 1991-2000, University of Groningen, The Netherlands. |
| 5 | * Copyright (c) 2001-2004, The GROMACS development team. |
| 6 | * Copyright (c) 2013,2014, by the GROMACS development team, led by |
| 7 | * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl, |
| 8 | * and including many others, as listed in the AUTHORS file in the |
| 9 | * top-level source directory and at http://www.gromacs.org. |
| 10 | * |
| 11 | * GROMACS is free software; you can redistribute it and/or |
| 12 | * modify it under the terms of the GNU Lesser General Public License |
| 13 | * as published by the Free Software Foundation; either version 2.1 |
| 14 | * of the License, or (at your option) any later version. |
| 15 | * |
| 16 | * GROMACS is distributed in the hope that it will be useful, |
| 17 | * but WITHOUT ANY WARRANTY; without even the implied warranty of |
| 18 | * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU |
| 19 | * Lesser General Public License for more details. |
| 20 | * |
| 21 | * You should have received a copy of the GNU Lesser General Public |
| 22 | * License along with GROMACS; if not, see |
| 23 | * http://www.gnu.org/licenses, or write to the Free Software Foundation, |
| 24 | * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. |
| 25 | * |
| 26 | * If you want to redistribute modifications to GROMACS, please |
| 27 | * consider that scientific software is very special. Version |
| 28 | * control is crucial - bugs must be traceable. We will be happy to |
| 29 | * consider code for inclusion in the official distribution, but |
| 30 | * derived work must not be called official GROMACS. Details are found |
| 31 | * in the README & COPYING files - if they are missing, get the |
| 32 | * official version at http://www.gromacs.org. |
| 33 | * |
| 34 | * To help us fund GROMACS development, we humbly ask that you cite |
| 35 | * the research papers on the package. Check out http://www.gromacs.org. |
| 36 | */ |
| 37 | #ifdef HAVE_CONFIG_H1 |
| 38 | #include <config.h> |
| 39 | #endif |
| 40 | |
| 41 | #include <math.h> |
| 42 | |
| 43 | #include "gromacs/math/vec.h" |
| 44 | #include "typedefs.h" |
| 45 | #include "nonbonded.h" |
| 46 | #include "nb_kernel.h" |
| 47 | #include "nrnb.h" |
| 48 | #include "macros.h" |
| 49 | #include "nb_free_energy.h" |
| 50 | |
| 51 | #include "gromacs/utility/fatalerror.h" |
| 52 | |
| 53 | void |
| 54 | gmx_nb_free_energy_kernel(const t_nblist * gmx_restrict__restrict nlist, |
| 55 | rvec * gmx_restrict__restrict xx, |
| 56 | rvec * gmx_restrict__restrict ff, |
| 57 | t_forcerec * gmx_restrict__restrict fr, |
| 58 | const t_mdatoms * gmx_restrict__restrict mdatoms, |
| 59 | nb_kernel_data_t * gmx_restrict__restrict kernel_data, |
| 60 | t_nrnb * gmx_restrict__restrict nrnb) |
| 61 | { |
| 62 | |
| 63 | #define STATE_A0 0 |
| 64 | #define STATE_B1 1 |
| 65 | #define NSTATES2 2 |
| 66 | int i, j, n, ii, is3, ii3, k, nj0, nj1, jnr, j3, ggid; |
| 67 | real shX, shY, shZ; |
| 68 | real Fscal, FscalC[NSTATES2], FscalV[NSTATES2], tx, ty, tz; |
| 69 | real Vcoul[NSTATES2], Vvdw[NSTATES2]; |
| 70 | real rinv6, r, rt, rtC, rtV; |
| 71 | real iqA, iqB; |
| 72 | real qq[NSTATES2], vctot, krsq; |
| 73 | int ntiA, ntiB, tj[NSTATES2]; |
| 74 | real Vvdw6, Vvdw12, vvtot; |
| 75 | real ix, iy, iz, fix, fiy, fiz; |
| 76 | real dx, dy, dz, rsq, rinv; |
| 77 | real c6[NSTATES2], c12[NSTATES2], c6grid[NSTATES2]; |
| 78 | real LFC[NSTATES2], LFV[NSTATES2], DLF[NSTATES2]; |
| 79 | double dvdl_coul, dvdl_vdw; |
| 80 | real lfac_coul[NSTATES2], dlfac_coul[NSTATES2], lfac_vdw[NSTATES2], dlfac_vdw[NSTATES2]; |
| 81 | real sigma6[NSTATES2], alpha_vdw_eff, alpha_coul_eff, sigma2_def, sigma2_min; |
| 82 | real rp, rpm2, rC, rV, rinvC, rpinvC, rinvV, rpinvV; |
| 83 | real sigma2[NSTATES2], sigma_pow[NSTATES2], sigma_powm2[NSTATES2], rs, rs2; |
| 84 | int do_tab, tab_elemsize; |
| 85 | int n0, n1C, n1V, nnn; |
| 86 | real Y, F, G, H, Fp, Geps, Heps2, epsC, eps2C, epsV, eps2V, VV, FF; |
| 87 | int icoul, ivdw; |
| 88 | int nri; |
| 89 | const int * iinr; |
| 90 | const int * jindex; |
| 91 | const int * jjnr; |
| 92 | const int * shift; |
| 93 | const int * gid; |
| 94 | const int * typeA; |
| 95 | const int * typeB; |
| 96 | int ntype; |
| 97 | const real * shiftvec; |
| 98 | real dvdl_part; |
| 99 | real * fshift; |
| 100 | real tabscale = 0; |
| 101 | const real * VFtab = NULL((void*)0); |
| 102 | const real * x; |
| 103 | real * f; |
| 104 | real facel, krf, crf; |
| 105 | const real * chargeA; |
| 106 | const real * chargeB; |
| 107 | real sigma6_min, sigma6_def, lam_power, sc_power, sc_r_power; |
| 108 | real alpha_coul, alpha_vdw, lambda_coul, lambda_vdw, ewc_lj; |
| 109 | const real * nbfp, *nbfp_grid; |
| 110 | real * dvdl; |
| 111 | real * Vv; |
| 112 | real * Vc; |
| 113 | gmx_bool bDoForces, bDoShiftForces, bDoPotential; |
| 114 | real rcoulomb, sh_ewald; |
| 115 | real rvdw, sh_invrc6; |
| 116 | gmx_bool bExactElecCutoff, bExactVdwCutoff, bExactCutoffAll, bEwald; |
| 117 | real rcutoff_max2; |
| 118 | real rcutoff, rcutoff2, rswitch, d, d2, swV3, swV4, swV5, swF2, swF3, swF4, sw, dsw, rinvcorr; |
| 119 | const real * tab_ewald_F; |
| 120 | const real * tab_ewald_V; |
| 121 | const real * tab_ewald_F_lj; |
| 122 | const real * tab_ewald_V_lj; |
| 123 | real tab_ewald_scale, tab_ewald_halfsp; |
| 124 | |
| 125 | x = xx[0]; |
| 126 | f = ff[0]; |
| 127 | |
| 128 | fshift = fr->fshift[0]; |
| 129 | |
| 130 | nri = nlist->nri; |
| 131 | iinr = nlist->iinr; |
| 132 | jindex = nlist->jindex; |
| 133 | jjnr = nlist->jjnr; |
| 134 | icoul = nlist->ielec; |
| 135 | ivdw = nlist->ivdw; |
| 136 | shift = nlist->shift; |
| 137 | gid = nlist->gid; |
| 138 | |
| 139 | shiftvec = fr->shift_vec[0]; |
| 140 | chargeA = mdatoms->chargeA; |
| 141 | chargeB = mdatoms->chargeB; |
| 142 | facel = fr->epsfac; |
| 143 | krf = fr->k_rf; |
| 144 | crf = fr->c_rf; |
| 145 | ewc_lj = fr->ewaldcoeff_lj; |
| 146 | Vc = kernel_data->energygrp_elec; |
| 147 | typeA = mdatoms->typeA; |
| 148 | typeB = mdatoms->typeB; |
| 149 | ntype = fr->ntype; |
| 150 | nbfp = fr->nbfp; |
| 151 | nbfp_grid = fr->ljpme_c6grid; |
| 152 | Vv = kernel_data->energygrp_vdw; |
| 153 | lambda_coul = kernel_data->lambda[efptCOUL]; |
| 154 | lambda_vdw = kernel_data->lambda[efptVDW]; |
| 155 | dvdl = kernel_data->dvdl; |
| 156 | alpha_coul = fr->sc_alphacoul; |
| 157 | alpha_vdw = fr->sc_alphavdw; |
| 158 | lam_power = fr->sc_power; |
| 159 | sc_r_power = fr->sc_r_power; |
| 160 | sigma6_def = fr->sc_sigma6_def; |
| 161 | sigma6_min = fr->sc_sigma6_min; |
| 162 | bDoForces = kernel_data->flags & GMX_NONBONDED_DO_FORCE(1<<1); |
| 163 | bDoShiftForces = kernel_data->flags & GMX_NONBONDED_DO_SHIFTFORCE(1<<2); |
| 164 | bDoPotential = kernel_data->flags & GMX_NONBONDED_DO_POTENTIAL(1<<4); |
| 165 | |
| 166 | rcoulomb = fr->rcoulomb; |
| 167 | sh_ewald = fr->ic->sh_ewald; |
| 168 | rvdw = fr->rvdw; |
| 169 | sh_invrc6 = fr->ic->sh_invrc6; |
| 170 | |
| 171 | /* Ewald (PME) reciprocal force and energy quadratic spline tables */ |
| 172 | tab_ewald_F = fr->ic->tabq_coul_F; |
| 173 | tab_ewald_V = fr->ic->tabq_coul_V; |
| 174 | tab_ewald_scale = fr->ic->tabq_scale; |
| 175 | tab_ewald_F_lj = fr->ic->tabq_vdw_F; |
| 176 | tab_ewald_V_lj = fr->ic->tabq_vdw_V; |
| 177 | tab_ewald_halfsp = 0.5/tab_ewald_scale; |
| 178 | |
| 179 | if (fr->coulomb_modifier == eintmodPOTSWITCH || fr->vdw_modifier == eintmodPOTSWITCH) |
| 180 | { |
| 181 | rcutoff = (fr->coulomb_modifier == eintmodPOTSWITCH) ? fr->rcoulomb : fr->rvdw; |
| 182 | rcutoff2 = rcutoff*rcutoff; |
| 183 | rswitch = (fr->coulomb_modifier == eintmodPOTSWITCH) ? fr->rcoulomb_switch : fr->rvdw_switch; |
| 184 | d = rcutoff-rswitch; |
| 185 | swV3 = -10.0/(d*d*d); |
| 186 | swV4 = 15.0/(d*d*d*d); |
| 187 | swV5 = -6.0/(d*d*d*d*d); |
| 188 | swF2 = -30.0/(d*d*d); |
| 189 | swF3 = 60.0/(d*d*d*d); |
| 190 | swF4 = -30.0/(d*d*d*d*d); |
| 191 | } |
| 192 | else |
| 193 | { |
| 194 | /* Stupid compilers dont realize these variables will not be used */ |
| 195 | rswitch = 0.0; |
| 196 | swV3 = 0.0; |
| 197 | swV4 = 0.0; |
| 198 | swV5 = 0.0; |
| 199 | swF2 = 0.0; |
| 200 | swF3 = 0.0; |
| 201 | swF4 = 0.0; |
| 202 | } |
| 203 | |
| 204 | if (fr->cutoff_scheme == ecutsVERLET) |
| 205 | { |
| 206 | const interaction_const_t *ic; |
| 207 | |
| 208 | ic = fr->ic; |
| 209 | if (EVDW_PME(ic->vdwtype)((ic->vdwtype) == evdwPME)) |
| 210 | { |
| 211 | ivdw = GMX_NBKERNEL_VDW_LJEWALD; |
| 212 | } |
| 213 | else |
| 214 | { |
| 215 | ivdw = GMX_NBKERNEL_VDW_LENNARDJONES; |
| 216 | } |
| 217 | |
| 218 | if (ic->eeltype == eelCUT || EEL_RF(ic->eeltype)((ic->eeltype) == eelRF || (ic->eeltype) == eelGRF || ( ic->eeltype) == eelRF_NEC || (ic->eeltype) == eelRF_ZERO )) |
| 219 | { |
| 220 | icoul = GMX_NBKERNEL_ELEC_REACTIONFIELD; |
| 221 | } |
| 222 | else if (EEL_PME_EWALD(ic->eeltype)(((ic->eeltype) == eelPME || (ic->eeltype) == eelPMESWITCH || (ic->eeltype) == eelPMEUSER || (ic->eeltype) == eelPMEUSERSWITCH || (ic->eeltype) == eelP3M_AD) || (ic->eeltype) == eelEWALD )) |
| 223 | { |
| 224 | icoul = GMX_NBKERNEL_ELEC_EWALD; |
| 225 | } |
| 226 | else |
| 227 | { |
| 228 | gmx_incons("Unsupported eeltype with Verlet and free-energy")_gmx_error("incons", "Unsupported eeltype with Verlet and free-energy" , "/home/alexxy/Develop/gromacs/src/gromacs/gmxlib/nonbonded/nb_free_energy.c" , 228); |
| 229 | } |
| 230 | |
| 231 | bExactElecCutoff = TRUE1; |
| 232 | bExactVdwCutoff = TRUE1; |
| 233 | } |
| 234 | else |
| 235 | { |
| 236 | bExactElecCutoff = (fr->coulomb_modifier != eintmodNONE) || fr->eeltype == eelRF_ZERO; |
| 237 | bExactVdwCutoff = (fr->vdw_modifier != eintmodNONE); |
| 238 | } |
| 239 | |
| 240 | bExactCutoffAll = (bExactElecCutoff && bExactVdwCutoff); |
| 241 | rcutoff_max2 = max(fr->rcoulomb, fr->rvdw)(((fr->rcoulomb) > (fr->rvdw)) ? (fr->rcoulomb) : (fr->rvdw) ); |
| 242 | rcutoff_max2 = rcutoff_max2*rcutoff_max2; |
| 243 | |
| 244 | bEwald = (icoul == GMX_NBKERNEL_ELEC_EWALD); |
| 245 | |
| 246 | /* fix compiler warnings */ |
| 247 | nj1 = 0; |
Value stored to 'nj1' is never read | |
| 248 | n1C = n1V = 0; |
| 249 | epsC = epsV = 0; |
| 250 | eps2C = eps2V = 0; |
| 251 | |
| 252 | dvdl_coul = 0; |
| 253 | dvdl_vdw = 0; |
| 254 | |
| 255 | /* Lambda factor for state A, 1-lambda*/ |
| 256 | LFC[STATE_A0] = 1.0 - lambda_coul; |
| 257 | LFV[STATE_A0] = 1.0 - lambda_vdw; |
| 258 | |
| 259 | /* Lambda factor for state B, lambda*/ |
| 260 | LFC[STATE_B1] = lambda_coul; |
| 261 | LFV[STATE_B1] = lambda_vdw; |
| 262 | |
| 263 | /*derivative of the lambda factor for state A and B */ |
| 264 | DLF[STATE_A0] = -1; |
| 265 | DLF[STATE_B1] = 1; |
| 266 | |
| 267 | for (i = 0; i < NSTATES2; i++) |
| 268 | { |
| 269 | lfac_coul[i] = (lam_power == 2 ? (1-LFC[i])*(1-LFC[i]) : (1-LFC[i])); |
| 270 | dlfac_coul[i] = DLF[i]*lam_power/sc_r_power*(lam_power == 2 ? (1-LFC[i]) : 1); |
| 271 | lfac_vdw[i] = (lam_power == 2 ? (1-LFV[i])*(1-LFV[i]) : (1-LFV[i])); |
| 272 | dlfac_vdw[i] = DLF[i]*lam_power/sc_r_power*(lam_power == 2 ? (1-LFV[i]) : 1); |
| 273 | } |
| 274 | /* precalculate */ |
| 275 | sigma2_def = pow(sigma6_def, 1.0/3.0); |
| 276 | sigma2_min = pow(sigma6_min, 1.0/3.0); |
| 277 | |
| 278 | /* Ewald (not PME) table is special (icoul==enbcoulFEWALD) */ |
| 279 | |
| 280 | do_tab = (icoul == GMX_NBKERNEL_ELEC_CUBICSPLINETABLE || |
| 281 | ivdw == GMX_NBKERNEL_VDW_CUBICSPLINETABLE); |
| 282 | if (do_tab) |
| 283 | { |
| 284 | tabscale = kernel_data->table_elec_vdw->scale; |
| 285 | VFtab = kernel_data->table_elec_vdw->data; |
| 286 | /* we always use the combined table here */ |
| 287 | tab_elemsize = 12; |
| 288 | } |
| 289 | |
| 290 | for (n = 0; (n < nri); n++) |
| 291 | { |
| 292 | int npair_within_cutoff; |
| 293 | |
| 294 | npair_within_cutoff = 0; |
| 295 | |
| 296 | is3 = 3*shift[n]; |
| 297 | shX = shiftvec[is3]; |
| 298 | shY = shiftvec[is3+1]; |
| 299 | shZ = shiftvec[is3+2]; |
| 300 | nj0 = jindex[n]; |
| 301 | nj1 = jindex[n+1]; |
| 302 | ii = iinr[n]; |
| 303 | ii3 = 3*ii; |
| 304 | ix = shX + x[ii3+0]; |
| 305 | iy = shY + x[ii3+1]; |
| 306 | iz = shZ + x[ii3+2]; |
| 307 | iqA = facel*chargeA[ii]; |
| 308 | iqB = facel*chargeB[ii]; |
| 309 | ntiA = 2*ntype*typeA[ii]; |
| 310 | ntiB = 2*ntype*typeB[ii]; |
| 311 | vctot = 0; |
| 312 | vvtot = 0; |
| 313 | fix = 0; |
| 314 | fiy = 0; |
| 315 | fiz = 0; |
| 316 | |
| 317 | for (k = nj0; (k < nj1); k++) |
| 318 | { |
| 319 | jnr = jjnr[k]; |
| 320 | j3 = 3*jnr; |
| 321 | dx = ix - x[j3]; |
| 322 | dy = iy - x[j3+1]; |
| 323 | dz = iz - x[j3+2]; |
| 324 | rsq = dx*dx + dy*dy + dz*dz; |
| 325 | |
| 326 | if (bExactCutoffAll && rsq >= rcutoff_max2) |
| 327 | { |
| 328 | /* We save significant time by skipping all code below. |
| 329 | * Note that with soft-core interactions, the actual cut-off |
| 330 | * check might be different. But since the soft-core distance |
| 331 | * is always larger than r, checking on r here is safe. |
| 332 | */ |
| 333 | continue; |
| 334 | } |
| 335 | npair_within_cutoff++; |
| 336 | |
| 337 | if (rsq > 0) |
| 338 | { |
| 339 | rinv = gmx_invsqrt(rsq)gmx_software_invsqrt(rsq); |
| 340 | r = rsq*rinv; |
| 341 | } |
| 342 | else |
| 343 | { |
| 344 | /* The force at r=0 is zero, because of symmetry. |
| 345 | * But note that the potential is in general non-zero, |
| 346 | * since the soft-cored r will be non-zero. |
| 347 | */ |
| 348 | rinv = 0; |
| 349 | r = 0; |
| 350 | } |
| 351 | |
| 352 | if (sc_r_power == 6.0) |
| 353 | { |
| 354 | rpm2 = rsq*rsq; /* r4 */ |
| 355 | rp = rpm2*rsq; /* r6 */ |
| 356 | } |
| 357 | else if (sc_r_power == 48.0) |
| 358 | { |
| 359 | rp = rsq*rsq*rsq; /* r6 */ |
| 360 | rp = rp*rp; /* r12 */ |
| 361 | rp = rp*rp; /* r24 */ |
| 362 | rp = rp*rp; /* r48 */ |
| 363 | rpm2 = rp/rsq; /* r46 */ |
| 364 | } |
| 365 | else |
| 366 | { |
| 367 | rp = pow(r, sc_r_power); /* not currently supported as input, but can handle it */ |
| 368 | rpm2 = rp/rsq; |
| 369 | } |
| 370 | |
| 371 | Fscal = 0; |
| 372 | |
| 373 | qq[STATE_A0] = iqA*chargeA[jnr]; |
| 374 | qq[STATE_B1] = iqB*chargeB[jnr]; |
| 375 | |
| 376 | tj[STATE_A0] = ntiA+2*typeA[jnr]; |
| 377 | tj[STATE_B1] = ntiB+2*typeB[jnr]; |
| 378 | |
| 379 | if (ivdw == GMX_NBKERNEL_VDW_LJEWALD) |
| 380 | { |
| 381 | c6grid[STATE_A0] = nbfp_grid[tj[STATE_A0]]; |
| 382 | c6grid[STATE_B1] = nbfp_grid[tj[STATE_B1]]; |
| 383 | } |
| 384 | |
| 385 | if (nlist->excl_fep == NULL((void*)0) || nlist->excl_fep[k]) |
| 386 | { |
| 387 | c6[STATE_A0] = nbfp[tj[STATE_A0]]; |
| 388 | c6[STATE_B1] = nbfp[tj[STATE_B1]]; |
| 389 | |
| 390 | for (i = 0; i < NSTATES2; i++) |
| 391 | { |
| 392 | c12[i] = nbfp[tj[i]+1]; |
| 393 | if ((c6[i] > 0) && (c12[i] > 0)) |
| 394 | { |
| 395 | /* c12 is stored scaled with 12.0 and c6 is scaled with 6.0 - correct for this */ |
| 396 | sigma6[i] = 0.5*c12[i]/c6[i]; |
| 397 | sigma2[i] = pow(sigma6[i], 1.0/3.0); |
| 398 | /* should be able to get rid of this ^^^ internal pow call eventually. Will require agreement on |
| 399 | what data to store externally. Can't be fixed without larger scale changes, so not 4.6 */ |
| 400 | if (sigma6[i] < sigma6_min) /* for disappearing coul and vdw with soft core at the same time */ |
| 401 | { |
| 402 | sigma6[i] = sigma6_min; |
| 403 | sigma2[i] = sigma2_min; |
| 404 | } |
| 405 | } |
| 406 | else |
| 407 | { |
| 408 | sigma6[i] = sigma6_def; |
| 409 | sigma2[i] = sigma2_def; |
| 410 | } |
| 411 | if (sc_r_power == 6.0) |
| 412 | { |
| 413 | sigma_pow[i] = sigma6[i]; |
| 414 | sigma_powm2[i] = sigma6[i]/sigma2[i]; |
| 415 | } |
| 416 | else if (sc_r_power == 48.0) |
| 417 | { |
| 418 | sigma_pow[i] = sigma6[i]*sigma6[i]; /* sigma^12 */ |
| 419 | sigma_pow[i] = sigma_pow[i]*sigma_pow[i]; /* sigma^24 */ |
| 420 | sigma_pow[i] = sigma_pow[i]*sigma_pow[i]; /* sigma^48 */ |
| 421 | sigma_powm2[i] = sigma_pow[i]/sigma2[i]; |
| 422 | } |
| 423 | else |
| 424 | { /* not really supported as input, but in here for testing the general case*/ |
| 425 | sigma_pow[i] = pow(sigma2[i], sc_r_power/2); |
| 426 | sigma_powm2[i] = sigma_pow[i]/(sigma2[i]); |
| 427 | } |
| 428 | } |
| 429 | |
| 430 | /* only use softcore if one of the states has a zero endstate - softcore is for avoiding infinities!*/ |
| 431 | if ((c12[STATE_A0] > 0) && (c12[STATE_B1] > 0)) |
| 432 | { |
| 433 | alpha_vdw_eff = 0; |
| 434 | alpha_coul_eff = 0; |
| 435 | } |
| 436 | else |
| 437 | { |
| 438 | alpha_vdw_eff = alpha_vdw; |
| 439 | alpha_coul_eff = alpha_coul; |
| 440 | } |
| 441 | |
| 442 | for (i = 0; i < NSTATES2; i++) |
| 443 | { |
| 444 | FscalC[i] = 0; |
| 445 | FscalV[i] = 0; |
| 446 | Vcoul[i] = 0; |
| 447 | Vvdw[i] = 0; |
| 448 | |
| 449 | /* Only spend time on A or B state if it is non-zero */ |
| 450 | if ( (qq[i] != 0) || (c6[i] != 0) || (c12[i] != 0) ) |
| 451 | { |
| 452 | /* this section has to be inside the loop because of the dependence on sigma_pow */ |
| 453 | rpinvC = 1.0/(alpha_coul_eff*lfac_coul[i]*sigma_pow[i]+rp); |
| 454 | rinvC = pow(rpinvC, 1.0/sc_r_power); |
| 455 | rC = 1.0/rinvC; |
| 456 | |
| 457 | rpinvV = 1.0/(alpha_vdw_eff*lfac_vdw[i]*sigma_pow[i]+rp); |
| 458 | rinvV = pow(rpinvV, 1.0/sc_r_power); |
| 459 | rV = 1.0/rinvV; |
| 460 | |
| 461 | if (do_tab) |
| 462 | { |
| 463 | rtC = rC*tabscale; |
| 464 | n0 = rtC; |
| 465 | epsC = rtC-n0; |
| 466 | eps2C = epsC*epsC; |
| 467 | n1C = tab_elemsize*n0; |
| 468 | |
| 469 | rtV = rV*tabscale; |
| 470 | n0 = rtV; |
| 471 | epsV = rtV-n0; |
| 472 | eps2V = epsV*epsV; |
| 473 | n1V = tab_elemsize*n0; |
| 474 | } |
| 475 | |
| 476 | /* With Ewald and soft-core we should put the cut-off on r, |
| 477 | * not on the soft-cored rC, as the real-space and |
| 478 | * reciprocal space contributions should (almost) cancel. |
| 479 | */ |
| 480 | if (qq[i] != 0 && |
| 481 | !(bExactElecCutoff && |
| 482 | ((!bEwald && rC >= rcoulomb) || |
| 483 | (bEwald && r >= rcoulomb)))) |
| 484 | { |
| 485 | switch (icoul) |
| 486 | { |
| 487 | case GMX_NBKERNEL_ELEC_COULOMB: |
| 488 | /* simple cutoff */ |
| 489 | Vcoul[i] = qq[i]*rinvC; |
| 490 | FscalC[i] = Vcoul[i]; |
| 491 | break; |
| 492 | |
| 493 | case GMX_NBKERNEL_ELEC_EWALD: |
| 494 | /* Ewald FEP is done only on the 1/r part */ |
| 495 | Vcoul[i] = qq[i]*(rinvC - sh_ewald); |
| 496 | FscalC[i] = Vcoul[i]; |
| 497 | break; |
| 498 | |
| 499 | case GMX_NBKERNEL_ELEC_REACTIONFIELD: |
| 500 | /* reaction-field */ |
| 501 | Vcoul[i] = qq[i]*(rinvC + krf*rC*rC-crf); |
| 502 | FscalC[i] = qq[i]*(rinvC - 2.0*krf*rC*rC); |
| 503 | break; |
| 504 | |
| 505 | case GMX_NBKERNEL_ELEC_CUBICSPLINETABLE: |
| 506 | /* non-Ewald tabulated coulomb */ |
| 507 | nnn = n1C; |
| 508 | Y = VFtab[nnn]; |
| 509 | F = VFtab[nnn+1]; |
| 510 | Geps = epsC*VFtab[nnn+2]; |
| 511 | Heps2 = eps2C*VFtab[nnn+3]; |
| 512 | Fp = F+Geps+Heps2; |
| 513 | VV = Y+epsC*Fp; |
| 514 | FF = Fp+Geps+2.0*Heps2; |
| 515 | Vcoul[i] = qq[i]*VV; |
| 516 | FscalC[i] = -qq[i]*tabscale*FF*rC; |
| 517 | break; |
| 518 | |
| 519 | case GMX_NBKERNEL_ELEC_GENERALIZEDBORN: |
| 520 | gmx_fatal(FARGS0, "/home/alexxy/Develop/gromacs/src/gromacs/gmxlib/nonbonded/nb_free_energy.c" , 520, "Free energy and GB not implemented.\n"); |
| 521 | break; |
| 522 | |
| 523 | case GMX_NBKERNEL_ELEC_NONE: |
| 524 | FscalC[i] = 0.0; |
| 525 | Vcoul[i] = 0.0; |
| 526 | break; |
| 527 | |
| 528 | default: |
| 529 | gmx_incons("Invalid icoul in free energy kernel")_gmx_error("incons", "Invalid icoul in free energy kernel", "/home/alexxy/Develop/gromacs/src/gromacs/gmxlib/nonbonded/nb_free_energy.c" , 529); |
| 530 | break; |
| 531 | } |
| 532 | |
| 533 | if (fr->coulomb_modifier == eintmodPOTSWITCH) |
| 534 | { |
| 535 | d = rC-rswitch; |
| 536 | d = (d > 0.0) ? d : 0.0; |
| 537 | d2 = d*d; |
| 538 | sw = 1.0+d2*d*(swV3+d*(swV4+d*swV5)); |
| 539 | dsw = d2*(swF2+d*(swF3+d*swF4)); |
| 540 | |
| 541 | Vcoul[i] *= sw; |
| 542 | FscalC[i] = FscalC[i]*sw + Vcoul[i]*dsw; |
| 543 | } |
| 544 | } |
| 545 | |
| 546 | if ((c6[i] != 0 || c12[i] != 0) && |
| 547 | !(bExactVdwCutoff && |
| 548 | ((ivdw != GMX_NBKERNEL_VDW_LJEWALD && rV >= rvdw) || |
| 549 | (ivdw == GMX_NBKERNEL_VDW_LJEWALD && r >= rvdw)))) |
| 550 | { |
| 551 | switch (ivdw) |
| 552 | { |
| 553 | case GMX_NBKERNEL_VDW_LENNARDJONES: |
| 554 | case GMX_NBKERNEL_VDW_LJEWALD: |
| 555 | /* cutoff LJ */ |
| 556 | if (sc_r_power == 6.0) |
| 557 | { |
| 558 | rinv6 = rpinvV; |
| 559 | } |
| 560 | else |
| 561 | { |
| 562 | rinv6 = pow(rinvV, 6.0); |
| 563 | } |
| 564 | Vvdw6 = c6[i]*rinv6; |
| 565 | Vvdw12 = c12[i]*rinv6*rinv6; |
| 566 | if (fr->vdw_modifier == eintmodPOTSHIFT) |
| 567 | { |
| 568 | Vvdw[i] = ( (Vvdw12-c12[i]*sh_invrc6*sh_invrc6)*(1.0/12.0) |
| 569 | -(Vvdw6-c6[i]*sh_invrc6)*(1.0/6.0)); |
| 570 | } |
| 571 | else |
| 572 | { |
| 573 | Vvdw[i] = Vvdw12*(1.0/12.0) - Vvdw6*(1.0/6.0); |
| 574 | } |
| 575 | FscalV[i] = Vvdw12 - Vvdw6; |
| 576 | break; |
| 577 | |
| 578 | case GMX_NBKERNEL_VDW_BUCKINGHAM: |
| 579 | gmx_fatal(FARGS0, "/home/alexxy/Develop/gromacs/src/gromacs/gmxlib/nonbonded/nb_free_energy.c" , 579, "Buckingham free energy not supported."); |
| 580 | break; |
| 581 | |
| 582 | case GMX_NBKERNEL_VDW_CUBICSPLINETABLE: |
| 583 | /* Table LJ */ |
| 584 | nnn = n1V+4; |
| 585 | /* dispersion */ |
| 586 | Y = VFtab[nnn]; |
| 587 | F = VFtab[nnn+1]; |
| 588 | Geps = epsV*VFtab[nnn+2]; |
| 589 | Heps2 = eps2V*VFtab[nnn+3]; |
| 590 | Fp = F+Geps+Heps2; |
| 591 | VV = Y+epsV*Fp; |
| 592 | FF = Fp+Geps+2.0*Heps2; |
| 593 | Vvdw[i] += c6[i]*VV; |
| 594 | FscalV[i] -= c6[i]*tabscale*FF*rV; |
| 595 | |
| 596 | /* repulsion */ |
| 597 | Y = VFtab[nnn+4]; |
| 598 | F = VFtab[nnn+5]; |
| 599 | Geps = epsV*VFtab[nnn+6]; |
| 600 | Heps2 = eps2V*VFtab[nnn+7]; |
| 601 | Fp = F+Geps+Heps2; |
| 602 | VV = Y+epsV*Fp; |
| 603 | FF = Fp+Geps+2.0*Heps2; |
| 604 | Vvdw[i] += c12[i]*VV; |
| 605 | FscalV[i] -= c12[i]*tabscale*FF*rV; |
| 606 | break; |
| 607 | |
| 608 | case GMX_NBKERNEL_VDW_NONE: |
| 609 | Vvdw[i] = 0.0; |
| 610 | FscalV[i] = 0.0; |
| 611 | break; |
| 612 | |
| 613 | default: |
| 614 | gmx_incons("Invalid ivdw in free energy kernel")_gmx_error("incons", "Invalid ivdw in free energy kernel", "/home/alexxy/Develop/gromacs/src/gromacs/gmxlib/nonbonded/nb_free_energy.c" , 614); |
| 615 | break; |
| 616 | } |
| 617 | |
| 618 | if (fr->vdw_modifier == eintmodPOTSWITCH) |
| 619 | { |
| 620 | d = rV-rswitch; |
| 621 | d = (d > 0.0) ? d : 0.0; |
| 622 | d2 = d*d; |
| 623 | sw = 1.0+d2*d*(swV3+d*(swV4+d*swV5)); |
| 624 | dsw = d2*(swF2+d*(swF3+d*swF4)); |
| 625 | |
| 626 | Vvdw[i] *= sw; |
| 627 | FscalV[i] = FscalV[i]*sw + Vvdw[i]*dsw; |
| 628 | |
| 629 | FscalV[i] = (rV < rvdw) ? FscalV[i] : 0.0; |
| 630 | Vvdw[i] = (rV < rvdw) ? Vvdw[i] : 0.0; |
| 631 | } |
| 632 | } |
| 633 | |
| 634 | /* FscalC (and FscalV) now contain: dV/drC * rC |
| 635 | * Now we multiply by rC^-p, so it will be: dV/drC * rC^1-p |
| 636 | * Further down we first multiply by r^p-2 and then by |
| 637 | * the vector r, which in total gives: dV/drC * (r/rC)^1-p |
| 638 | */ |
| 639 | FscalC[i] *= rpinvC; |
| 640 | FscalV[i] *= rpinvV; |
| 641 | } |
| 642 | } |
| 643 | |
| 644 | /* Assemble A and B states */ |
| 645 | for (i = 0; i < NSTATES2; i++) |
| 646 | { |
| 647 | vctot += LFC[i]*Vcoul[i]; |
| 648 | vvtot += LFV[i]*Vvdw[i]; |
| 649 | |
| 650 | Fscal += LFC[i]*FscalC[i]*rpm2; |
| 651 | Fscal += LFV[i]*FscalV[i]*rpm2; |
| 652 | |
| 653 | dvdl_coul += Vcoul[i]*DLF[i] + LFC[i]*alpha_coul_eff*dlfac_coul[i]*FscalC[i]*sigma_pow[i]; |
| 654 | dvdl_vdw += Vvdw[i]*DLF[i] + LFV[i]*alpha_vdw_eff*dlfac_vdw[i]*FscalV[i]*sigma_pow[i]; |
| 655 | } |
| 656 | } |
| 657 | else if (icoul == GMX_NBKERNEL_ELEC_REACTIONFIELD) |
| 658 | { |
| 659 | /* For excluded pairs, which are only in this pair list when |
| 660 | * using the Verlet scheme, we don't use soft-core. |
| 661 | * The group scheme also doesn't soft-core for these. |
| 662 | * As there is no singularity, there is no need for soft-core. |
| 663 | */ |
| 664 | VV = krf*rsq - crf; |
| 665 | FF = -2.0*krf; |
| 666 | |
| 667 | if (ii == jnr) |
| 668 | { |
| 669 | VV *= 0.5; |
| 670 | } |
| 671 | |
| 672 | for (i = 0; i < NSTATES2; i++) |
| 673 | { |
| 674 | vctot += LFC[i]*qq[i]*VV; |
| 675 | Fscal += LFC[i]*qq[i]*FF; |
| 676 | dvdl_coul += DLF[i]*qq[i]*VV; |
| 677 | } |
| 678 | } |
| 679 | |
| 680 | if (icoul == GMX_NBKERNEL_ELEC_EWALD && |
| 681 | !(bExactElecCutoff && r >= rcoulomb)) |
| 682 | { |
| 683 | /* Because we compute the soft-core normally, |
| 684 | * we have to remove the Ewald short range portion. |
| 685 | * Done outside of the states loop because this part |
| 686 | * doesn't depend on the scaled R. |
| 687 | */ |
| 688 | real rs, frac, f_lr; |
| 689 | int ri; |
| 690 | |
| 691 | rs = rsq*rinv*tab_ewald_scale; |
| 692 | ri = (int)rs; |
| 693 | frac = rs - ri; |
| 694 | f_lr = (1 - frac)*tab_ewald_F[ri] + frac*tab_ewald_F[ri+1]; |
| 695 | FF = f_lr*rinv; |
| 696 | VV = tab_ewald_V[ri] - tab_ewald_halfsp*frac*(tab_ewald_F[ri] + f_lr); |
| 697 | |
| 698 | if (ii == jnr) |
| 699 | { |
| 700 | VV *= 0.5; |
| 701 | } |
| 702 | |
| 703 | for (i = 0; i < NSTATES2; i++) |
| 704 | { |
| 705 | vctot -= LFC[i]*qq[i]*VV; |
| 706 | Fscal -= LFC[i]*qq[i]*FF; |
| 707 | dvdl_coul -= (DLF[i]*qq[i])*VV; |
| 708 | } |
| 709 | } |
| 710 | |
| 711 | if (ivdw == GMX_NBKERNEL_VDW_LJEWALD && |
| 712 | !(bExactVdwCutoff && r >= rvdw)) |
| 713 | { |
| 714 | real rs, frac, f_lr; |
| 715 | int ri; |
| 716 | |
| 717 | rs = rsq*rinv*tab_ewald_scale; |
| 718 | ri = (int)rs; |
| 719 | frac = rs - ri; |
| 720 | f_lr = (1 - frac)*tab_ewald_F_lj[ri] + frac*tab_ewald_F_lj[ri+1]; |
| 721 | FF = f_lr*rinv; |
| 722 | VV = tab_ewald_V_lj[ri] - tab_ewald_halfsp*frac*(tab_ewald_F_lj[ri] + f_lr); |
| 723 | for (i = 0; i < NSTATES2; i++) |
| 724 | { |
| 725 | vvtot += LFV[i]*c6grid[i]*VV*(1.0/6.0); |
| 726 | Fscal += LFV[i]*c6grid[i]*FF*(1.0/6.0); |
| 727 | dvdl_vdw += (DLF[i]*c6grid[i])*VV*(1.0/6.0); |
| 728 | } |
| 729 | |
| 730 | } |
| 731 | |
| 732 | if (bDoForces) |
| 733 | { |
| 734 | tx = Fscal*dx; |
| 735 | ty = Fscal*dy; |
| 736 | tz = Fscal*dz; |
| 737 | fix = fix + tx; |
| 738 | fiy = fiy + ty; |
| 739 | fiz = fiz + tz; |
| 740 | /* OpenMP atomics are expensive, but this kernels is also |
| 741 | * expensive, so we can take this hit, instead of using |
| 742 | * thread-local output buffers and extra reduction. |
| 743 | */ |
| 744 | #pragma omp atomic |
| 745 | f[j3] -= tx; |
| 746 | #pragma omp atomic |
| 747 | f[j3+1] -= ty; |
| 748 | #pragma omp atomic |
| 749 | f[j3+2] -= tz; |
| 750 | } |
| 751 | } |
| 752 | |
| 753 | /* The atomics below are expensive with many OpenMP threads. |
| 754 | * Here unperturbed i-particles will usually only have a few |
| 755 | * (perturbed) j-particles in the list. Thus with a buffered list |
| 756 | * we can skip a significant number of i-reductions with a check. |
| 757 | */ |
| 758 | if (npair_within_cutoff > 0) |
| 759 | { |
| 760 | if (bDoForces) |
| 761 | { |
| 762 | #pragma omp atomic |
| 763 | f[ii3] += fix; |
| 764 | #pragma omp atomic |
| 765 | f[ii3+1] += fiy; |
| 766 | #pragma omp atomic |
| 767 | f[ii3+2] += fiz; |
| 768 | } |
| 769 | if (bDoShiftForces) |
| 770 | { |
| 771 | #pragma omp atomic |
| 772 | fshift[is3] += fix; |
| 773 | #pragma omp atomic |
| 774 | fshift[is3+1] += fiy; |
| 775 | #pragma omp atomic |
| 776 | fshift[is3+2] += fiz; |
| 777 | } |
| 778 | if (bDoPotential) |
| 779 | { |
| 780 | ggid = gid[n]; |
| 781 | #pragma omp atomic |
| 782 | Vc[ggid] += vctot; |
| 783 | #pragma omp atomic |
| 784 | Vv[ggid] += vvtot; |
| 785 | } |
| 786 | } |
| 787 | } |
| 788 | |
| 789 | #pragma omp atomic |
| 790 | dvdl[efptCOUL] += dvdl_coul; |
| 791 | #pragma omp atomic |
| 792 | dvdl[efptVDW] += dvdl_vdw; |
| 793 | |
| 794 | /* Estimate flops, average for free energy stuff: |
| 795 | * 12 flops per outer iteration |
| 796 | * 150 flops per inner iteration |
| 797 | */ |
| 798 | inc_nrnb(nrnb, eNR_NBKERNEL_FREE_ENERGY, nlist->nri*12 + nlist->jindex[n]*150)(nrnb)->n[eNR_NBKERNEL_FREE_ENERGY] += nlist->nri*12 + nlist ->jindex[n]*150; |
| 799 | } |
| 800 | |
| 801 | real |
| 802 | nb_free_energy_evaluate_single(real r2, real sc_r_power, real alpha_coul, real alpha_vdw, |
| 803 | real tabscale, real *vftab, |
| 804 | real qqA, real c6A, real c12A, real qqB, real c6B, real c12B, |
| 805 | real LFC[2], real LFV[2], real DLF[2], |
| 806 | real lfac_coul[2], real lfac_vdw[2], real dlfac_coul[2], real dlfac_vdw[2], |
| 807 | real sigma6_def, real sigma6_min, real sigma2_def, real sigma2_min, |
| 808 | real *velectot, real *vvdwtot, real *dvdl) |
| 809 | { |
| 810 | real r, rp, rpm2, rtab, eps, eps2, Y, F, Geps, Heps2, Fp, VV, FF, fscal; |
| 811 | real qq[2], c6[2], c12[2], sigma6[2], sigma2[2], sigma_pow[2], sigma_powm2[2]; |
| 812 | real alpha_coul_eff, alpha_vdw_eff, dvdl_coul, dvdl_vdw; |
| 813 | real rpinv, r_coul, r_vdw, velecsum, vvdwsum; |
| 814 | real fscal_vdw[2], fscal_elec[2]; |
| 815 | real velec[2], vvdw[2]; |
| 816 | int i, ntab; |
| 817 | |
| 818 | qq[0] = qqA; |
| 819 | qq[1] = qqB; |
| 820 | c6[0] = c6A; |
| 821 | c6[1] = c6B; |
| 822 | c12[0] = c12A; |
| 823 | c12[1] = c12B; |
| 824 | |
| 825 | if (sc_r_power == 6.0) |
| 826 | { |
| 827 | rpm2 = r2*r2; /* r4 */ |
| 828 | rp = rpm2*r2; /* r6 */ |
| 829 | } |
| 830 | else if (sc_r_power == 48.0) |
| 831 | { |
| 832 | rp = r2*r2*r2; /* r6 */ |
| 833 | rp = rp*rp; /* r12 */ |
| 834 | rp = rp*rp; /* r24 */ |
| 835 | rp = rp*rp; /* r48 */ |
| 836 | rpm2 = rp/r2; /* r46 */ |
| 837 | } |
| 838 | else |
| 839 | { |
| 840 | rp = pow(r2, 0.5*sc_r_power); /* not currently supported as input, but can handle it */ |
| 841 | rpm2 = rp/r2; |
| 842 | } |
| 843 | |
| 844 | /* Loop over state A(0) and B(1) */ |
| 845 | for (i = 0; i < 2; i++) |
| 846 | { |
| 847 | if ((c6[i] > 0) && (c12[i] > 0)) |
| 848 | { |
| 849 | /* The c6 & c12 coefficients now contain the constants 6.0 and 12.0, respectively. |
| 850 | * Correct for this by multiplying with (1/12.0)/(1/6.0)=6.0/12.0=0.5. |
| 851 | */ |
| 852 | sigma6[i] = 0.5*c12[i]/c6[i]; |
| 853 | sigma2[i] = pow(0.5*c12[i]/c6[i], 1.0/3.0); |
| 854 | /* should be able to get rid of this ^^^ internal pow call eventually. Will require agreement on |
| 855 | what data to store externally. Can't be fixed without larger scale changes, so not 5.0 */ |
| 856 | if (sigma6[i] < sigma6_min) /* for disappearing coul and vdw with soft core at the same time */ |
| 857 | { |
| 858 | sigma6[i] = sigma6_min; |
| 859 | sigma2[i] = sigma2_min; |
| 860 | } |
| 861 | } |
| 862 | else |
| 863 | { |
| 864 | sigma6[i] = sigma6_def; |
| 865 | sigma2[i] = sigma2_def; |
| 866 | } |
| 867 | if (sc_r_power == 6.0) |
| 868 | { |
| 869 | sigma_pow[i] = sigma6[i]; |
| 870 | sigma_powm2[i] = sigma6[i]/sigma2[i]; |
| 871 | } |
| 872 | else if (sc_r_power == 48.0) |
| 873 | { |
| 874 | sigma_pow[i] = sigma6[i]*sigma6[i]; /* sigma^12 */ |
| 875 | sigma_pow[i] = sigma_pow[i]*sigma_pow[i]; /* sigma^24 */ |
| 876 | sigma_pow[i] = sigma_pow[i]*sigma_pow[i]; /* sigma^48 */ |
| 877 | sigma_powm2[i] = sigma_pow[i]/sigma2[i]; |
| 878 | } |
| 879 | else |
| 880 | { /* not really supported as input, but in here for testing the general case*/ |
| 881 | sigma_pow[i] = pow(sigma2[i], sc_r_power/2); |
| 882 | sigma_powm2[i] = sigma_pow[i]/(sigma2[i]); |
| 883 | } |
| 884 | } |
| 885 | |
| 886 | /* only use softcore if one of the states has a zero endstate - softcore is for avoiding infinities!*/ |
| 887 | if ((c12[0] > 0) && (c12[1] > 0)) |
| 888 | { |
| 889 | alpha_vdw_eff = 0; |
| 890 | alpha_coul_eff = 0; |
| 891 | } |
| 892 | else |
| 893 | { |
| 894 | alpha_vdw_eff = alpha_vdw; |
| 895 | alpha_coul_eff = alpha_coul; |
| 896 | } |
| 897 | |
| 898 | /* Loop over A and B states again */ |
| 899 | for (i = 0; i < 2; i++) |
| 900 | { |
| 901 | fscal_elec[i] = 0; |
| 902 | fscal_vdw[i] = 0; |
| 903 | velec[i] = 0; |
| 904 | vvdw[i] = 0; |
| 905 | |
| 906 | /* Only spend time on A or B state if it is non-zero */ |
| 907 | if ( (qq[i] != 0) || (c6[i] != 0) || (c12[i] != 0) ) |
| 908 | { |
| 909 | /* Coulomb */ |
| 910 | rpinv = 1.0/(alpha_coul_eff*lfac_coul[i]*sigma_pow[i]+rp); |
| 911 | r_coul = pow(rpinv, -1.0/sc_r_power); |
| 912 | |
| 913 | /* Electrostatics table lookup data */ |
| 914 | rtab = r_coul*tabscale; |
| 915 | ntab = rtab; |
| 916 | eps = rtab-ntab; |
| 917 | eps2 = eps*eps; |
| 918 | ntab = 12*ntab; |
| 919 | /* Electrostatics */ |
| 920 | Y = vftab[ntab]; |
| 921 | F = vftab[ntab+1]; |
| 922 | Geps = eps*vftab[ntab+2]; |
| 923 | Heps2 = eps2*vftab[ntab+3]; |
| 924 | Fp = F+Geps+Heps2; |
| 925 | VV = Y+eps*Fp; |
| 926 | FF = Fp+Geps+2.0*Heps2; |
| 927 | velec[i] = qq[i]*VV; |
| 928 | fscal_elec[i] = -qq[i]*FF*r_coul*rpinv*tabscale; |
| 929 | |
| 930 | /* Vdw */ |
| 931 | rpinv = 1.0/(alpha_vdw_eff*lfac_vdw[i]*sigma_pow[i]+rp); |
| 932 | r_vdw = pow(rpinv, -1.0/sc_r_power); |
| 933 | /* Vdw table lookup data */ |
| 934 | rtab = r_vdw*tabscale; |
| 935 | ntab = rtab; |
| 936 | eps = rtab-ntab; |
| 937 | eps2 = eps*eps; |
| 938 | ntab = 12*ntab; |
| 939 | /* Dispersion */ |
| 940 | Y = vftab[ntab+4]; |
| 941 | F = vftab[ntab+5]; |
| 942 | Geps = eps*vftab[ntab+6]; |
| 943 | Heps2 = eps2*vftab[ntab+7]; |
| 944 | Fp = F+Geps+Heps2; |
| 945 | VV = Y+eps*Fp; |
| 946 | FF = Fp+Geps+2.0*Heps2; |
| 947 | vvdw[i] = c6[i]*VV; |
| 948 | fscal_vdw[i] = -c6[i]*FF; |
| 949 | |
| 950 | /* Repulsion */ |
| 951 | Y = vftab[ntab+8]; |
| 952 | F = vftab[ntab+9]; |
| 953 | Geps = eps*vftab[ntab+10]; |
| 954 | Heps2 = eps2*vftab[ntab+11]; |
| 955 | Fp = F+Geps+Heps2; |
| 956 | VV = Y+eps*Fp; |
| 957 | FF = Fp+Geps+2.0*Heps2; |
| 958 | vvdw[i] += c12[i]*VV; |
| 959 | fscal_vdw[i] -= c12[i]*FF; |
| 960 | fscal_vdw[i] *= r_vdw*rpinv*tabscale; |
| 961 | } |
| 962 | } |
| 963 | /* Now we have velec[i], vvdw[i], and fscal[i] for both states */ |
| 964 | /* Assemble A and B states */ |
| 965 | velecsum = 0; |
| 966 | vvdwsum = 0; |
| 967 | dvdl_coul = 0; |
| 968 | dvdl_vdw = 0; |
| 969 | fscal = 0; |
| 970 | for (i = 0; i < 2; i++) |
| 971 | { |
| 972 | velecsum += LFC[i]*velec[i]; |
| 973 | vvdwsum += LFV[i]*vvdw[i]; |
| 974 | |
| 975 | fscal += (LFC[i]*fscal_elec[i]+LFV[i]*fscal_vdw[i])*rpm2; |
| 976 | |
| 977 | dvdl_coul += velec[i]*DLF[i] + LFC[i]*alpha_coul_eff*dlfac_coul[i]*fscal_elec[i]*sigma_pow[i]; |
| 978 | dvdl_vdw += vvdw[i]*DLF[i] + LFV[i]*alpha_vdw_eff*dlfac_vdw[i]*fscal_vdw[i]*sigma_pow[i]; |
| 979 | } |
| 980 | |
| 981 | dvdl[efptCOUL] += dvdl_coul; |
| 982 | dvdl[efptVDW] += dvdl_vdw; |
| 983 | |
| 984 | *velectot = velecsum; |
| 985 | *vvdwtot = vvdwsum; |
| 986 | |
| 987 | return fscal; |
| 988 | } |