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50 #include "gromacs/domdec/domdec_struct.h"
51 #include "gromacs/fileio/confio.h"
52 #include "gromacs/gmxlib/network.h"
53 #include "gromacs/gmxlib/nrnb.h"
54 #include "gromacs/math/functions.h"
55 #include "gromacs/math/units.h"
56 #include "gromacs/math/vec.h"
57 #include "gromacs/mdlib/qm_gamess.h"
58 #include "gromacs/mdlib/qm_gaussian.h"
59 #include "gromacs/mdlib/qm_mopac.h"
60 #include "gromacs/mdlib/qm_orca.h"
61 #include "gromacs/mdtypes/commrec.h"
62 #include "gromacs/mdtypes/forcerec.h"
63 #include "gromacs/mdtypes/inputrec.h"
64 #include "gromacs/mdtypes/md_enums.h"
65 #include "gromacs/mdtypes/mdatom.h"
66 #include "gromacs/mdtypes/nblist.h"
67 #include "gromacs/pbcutil/ishift.h"
68 #include "gromacs/pbcutil/pbc.h"
69 #include "gromacs/topology/mtop_lookup.h"
70 #include "gromacs/topology/mtop_util.h"
71 #include "gromacs/topology/topology.h"
72 #include "gromacs/utility/fatalerror.h"
73 #include "gromacs/utility/smalloc.h"
75 // When not built in a configuration with QMMM support, much of this
76 // code is unreachable by design. Tell clang not to warn about it.
77 #pragma GCC diagnostic push
78 #pragma GCC diagnostic ignored "-Wunreachable-code"
79 #pragma GCC diagnostic ignored "-Wmissing-noreturn"
81 /* this struct and these comparison functions are needed for creating
82 * a QMMM input for the QM routines from the QMMM neighbor list.
90 static bool struct_comp(const t_j_particle &a, const t_j_particle &b)
95 static real call_QMroutine(const t_commrec gmx_unused *cr, const t_forcerec gmx_unused *fr, t_QMrec gmx_unused *qm,
96 t_MMrec gmx_unused *mm, rvec gmx_unused f[], rvec gmx_unused fshift[])
98 /* makes a call to the requested QM routine (qm->QMmethod)
99 * Note that f is actually the gradient, i.e. -f
101 /* do a semi-empiprical calculation */
103 if (qm->QMmethod < eQMmethodRHF && !(mm->nrMMatoms))
109 return call_mopac_SH(qm, mm, f, fshift);
113 return call_mopac(qm, mm, f, fshift);
118 gmx_fatal(FARGS, "Semi-empirical QM only supported with Mopac.");
123 /* do an ab-initio calculation */
124 if (qm->bSH && qm->QMmethod == eQMmethodCASSCF)
126 if (GMX_QMMM_GAUSSIAN)
128 return call_gaussian_SH(fr, qm, mm, f, fshift);
132 gmx_fatal(FARGS, "Ab-initio Surface-hopping only supported with Gaussian.");
139 return call_gamess(qm, mm, f, fshift);
141 else if (GMX_QMMM_GAUSSIAN)
143 return call_gaussian(fr, qm, mm, f, fshift);
145 else if (GMX_QMMM_ORCA)
147 return call_orca(fr, qm, mm, f, fshift);
151 gmx_fatal(FARGS, "Ab-initio calculation only supported with Gamess, Gaussian or ORCA.");
157 static void init_QMroutine(const t_commrec gmx_unused *cr, t_QMrec gmx_unused *qm, t_MMrec gmx_unused *mm)
159 /* makes a call to the requested QM routine (qm->QMmethod)
161 if (qm->QMmethod < eQMmethodRHF)
165 /* do a semi-empiprical calculation */
170 gmx_fatal(FARGS, "Semi-empirical QM only supported with Mopac.");
175 /* do an ab-initio calculation */
178 init_gamess(cr, qm, mm);
180 else if (GMX_QMMM_GAUSSIAN)
184 else if (GMX_QMMM_ORCA)
190 gmx_fatal(FARGS, "Ab-initio calculation only supported with Gamess, Gaussian or ORCA.");
193 } /* init_QMroutine */
195 static void update_QMMM_coord(const rvec *x, const t_forcerec *fr, t_QMrec *qm, t_MMrec *mm)
197 /* shifts the QM and MM particles into the central box and stores
198 * these shifted coordinates in the coordinate arrays of the
199 * QMMMrec. These coordinates are passed on the QM subroutines.
204 /* shift the QM atoms into the central box
206 for (i = 0; i < qm->nrQMatoms; i++)
208 rvec_sub(x[qm->indexQM[i]], fr->shift_vec[qm->shiftQM[i]], qm->xQM[i]);
210 /* also shift the MM atoms into the central box, if any
212 for (i = 0; i < mm->nrMMatoms; i++)
214 rvec_sub(x[mm->indexMM[i]], fr->shift_vec[mm->shiftMM[i]], mm->xMM[i]);
216 } /* update_QMMM_coord */
218 /* end of QMMM subroutines */
220 /* QMMM core routines */
222 static t_QMrec *mk_QMrec()
229 static t_MMrec *mk_MMrec()
236 static void init_QMrec(int grpnr, t_QMrec *qm, int nr, const int *atomarray,
237 const gmx_mtop_t *mtop, const t_inputrec *ir)
239 /* fills the t_QMrec struct of QM group grpnr
244 snew(qm->indexQM, nr);
245 snew(qm->shiftQM, nr); /* the shifts */
246 for (int i = 0; i < nr; i++)
248 qm->indexQM[i] = atomarray[i];
251 snew(qm->atomicnumberQM, nr);
253 for (int i = 0; i < qm->nrQMatoms; i++)
255 const t_atom &atom = mtopGetAtomParameters(mtop, qm->indexQM[i], &molb);
256 qm->nelectrons += mtop->atomtypes.atomnumber[atom.type];
257 qm->atomicnumberQM[i] = mtop->atomtypes.atomnumber[atom.type];
260 qm->QMcharge = ir->opts.QMcharge[grpnr];
261 qm->multiplicity = ir->opts.QMmult[grpnr];
262 qm->nelectrons -= ir->opts.QMcharge[grpnr];
264 qm->QMmethod = ir->opts.QMmethod[grpnr];
265 qm->QMbasis = ir->opts.QMbasis[grpnr];
266 /* trajectory surface hopping setup (Gaussian only) */
267 qm->bSH = ir->opts.bSH[grpnr];
268 qm->CASorbitals = ir->opts.CASorbitals[grpnr];
269 qm->CASelectrons = ir->opts.CASelectrons[grpnr];
270 qm->SAsteps = ir->opts.SAsteps[grpnr];
271 qm->SAon = ir->opts.SAon[grpnr];
272 qm->SAoff = ir->opts.SAoff[grpnr];
273 /* hack to prevent gaussian from reinitializing all the time */
274 qm->nQMcpus = 0; /* number of CPU's to be used by g01, is set
275 * upon initializing gaussian
278 /* print the current layer to allow users to check their input */
279 fprintf(stderr, "Layer %d\nnr of QM atoms %d\n", grpnr, nr);
280 fprintf(stderr, "QMlevel: %s/%s\n\n",
281 eQMmethod_names[qm->QMmethod], eQMbasis_names[qm->QMbasis]);
284 static t_QMrec *copy_QMrec(t_QMrec *qm)
286 /* copies the contents of qm into a new t_QMrec struct */
293 qmcopy->nrQMatoms = qm->nrQMatoms;
294 snew(qmcopy->xQM, qmcopy->nrQMatoms);
295 snew(qmcopy->indexQM, qmcopy->nrQMatoms);
296 snew(qmcopy->atomicnumberQM, qm->nrQMatoms);
297 snew(qmcopy->shiftQM, qmcopy->nrQMatoms); /* the shifts */
298 for (i = 0; i < qmcopy->nrQMatoms; i++)
300 qmcopy->shiftQM[i] = qm->shiftQM[i];
301 qmcopy->indexQM[i] = qm->indexQM[i];
302 qmcopy->atomicnumberQM[i] = qm->atomicnumberQM[i];
304 qmcopy->nelectrons = qm->nelectrons;
305 qmcopy->multiplicity = qm->multiplicity;
306 qmcopy->QMcharge = qm->QMcharge;
307 qmcopy->nelectrons = qm->nelectrons;
308 qmcopy->QMmethod = qm->QMmethod;
309 qmcopy->QMbasis = qm->QMbasis;
310 /* trajectory surface hopping setup (Gaussian only) */
311 qmcopy->bSH = qm->bSH;
312 qmcopy->CASorbitals = qm->CASorbitals;
313 qmcopy->CASelectrons = qm->CASelectrons;
314 qmcopy->SAsteps = qm->SAsteps;
315 qmcopy->SAon = qm->SAon;
316 qmcopy->SAoff = qm->SAoff;
318 /* Gaussian init. variables */
319 qmcopy->nQMcpus = qm->nQMcpus;
320 for (i = 0; i < DIM; i++)
322 qmcopy->SHbasis[i] = qm->SHbasis[i];
324 qmcopy->QMmem = qm->QMmem;
325 qmcopy->accuracy = qm->accuracy;
326 qmcopy->cpmcscf = qm->cpmcscf;
327 qmcopy->SAstep = qm->SAstep;
335 t_QMMMrec *mk_QMMMrec()
347 t_QMMMrec *mk_QMMMrec()
349 gmx_incons("Compiled without QMMM");
353 std::vector<int> qmmmAtomIndices(const t_inputrec &ir, const gmx_mtop_t &mtop)
355 const int numQmmmGroups = ir.opts.ngQM;
356 const SimulationGroups &groups = mtop.groups;
357 std::vector<int> qmmmAtoms;
358 for (int i = 0; i < numQmmmGroups; i++)
360 for (const AtomProxy atomP : AtomRange(mtop))
362 int index = atomP.globalAtomNumber();
363 if (getGroupType(groups, SimulationAtomGroupType::QuantumMechanics, index) == i)
365 qmmmAtoms.push_back(index);
368 if (ir.QMMMscheme == eQMMMschemeoniom)
370 /* I assume that users specify the QM groups from small to
371 * big(ger) in the mdp file
373 gmx_mtop_ilistloop_all_t iloop = gmx_mtop_ilistloop_all_init(&mtop);
374 int nral1 = 1 + NRAL(F_VSITE2);
376 while (const InteractionLists *ilists = gmx_mtop_ilistloop_all_next(iloop, &atomOffset))
378 const InteractionList &ilist = (*ilists)[F_VSITE2];
379 for (int j = 0; j < ilist.size(); j += nral1)
381 const int vsite = atomOffset + ilist.iatoms[j ]; /* the vsite */
382 const int ai = atomOffset + ilist.iatoms[j+1]; /* constructing atom */
383 const int aj = atomOffset + ilist.iatoms[j+2]; /* constructing atom */
384 if (getGroupType(groups, SimulationAtomGroupType::QuantumMechanics, vsite) == getGroupType(groups, SimulationAtomGroupType::QuantumMechanics, ai)
386 getGroupType(groups, SimulationAtomGroupType::QuantumMechanics, vsite) == getGroupType(groups, SimulationAtomGroupType::QuantumMechanics, aj))
388 /* this dummy link atom needs to be removed from qmmmAtoms
389 * before making the QMrec of this layer!
391 qmmmAtoms.erase(std::remove_if(qmmmAtoms.begin(),
393 [&vsite](int atom){return atom == vsite; }),
403 void removeQmmmAtomCharges(gmx_mtop_t *mtop, gmx::ArrayRef<const int> qmmmAtoms)
406 for (int i = 0; i < qmmmAtoms.ssize(); i++)
409 mtopGetMolblockIndex(mtop, qmmmAtoms[i], &molb, nullptr, &indexInMolecule);
410 t_atom *atom = &mtop->moltype[mtop->molblock[molb].type].atoms.atom[indexInMolecule];
416 void init_QMMMrec(const t_commrec *cr,
417 const gmx_mtop_t *mtop,
418 const t_inputrec *ir,
419 const t_forcerec *fr)
421 /* we put the atomsnumbers of atoms that belong to the QMMM group in
422 * an array that will be copied later to QMMMrec->indexQM[..]. Also
423 * it will be used to create an QMMMrec->bQMMM index array that
424 * simply contains true/false for QM and MM (the other) atoms.
432 gmx_incons("Compiled without QMMM");
435 if (ir->cutoff_scheme != ecutsGROUP)
437 gmx_fatal(FARGS, "QMMM is currently only supported with cutoff-scheme=group");
439 if (!EI_DYNAMICS(ir->eI))
441 gmx_fatal(FARGS, "QMMM is only supported with dynamics");
444 /* issue a fatal if the user wants to run with more than one node */
447 gmx_fatal(FARGS, "QM/MM does not work in parallel, use a single rank instead\n");
450 /* Make a local copy of the QMMMrec */
453 /* bQMMM[..] is an array containing TRUE/FALSE for atoms that are
454 * QM/not QM. We first set all elemenst at false. Afterwards we use
455 * the qm_arr (=MMrec->indexQM) to changes the elements
456 * corresponding to the QM atoms at TRUE. */
458 qr->QMMMscheme = ir->QMMMscheme;
460 /* we take the possibility into account that a user has
461 * defined more than one QM group:
463 /* an ugly work-around in case there is only one group In this case
464 * the whole system is treated as QM. Otherwise the second group is
465 * always the rest of the total system and is treated as MM.
468 /* small problem if there is only QM.... so no MM */
470 int numQmmmGroups = ir->opts.ngQM;
472 if (qr->QMMMscheme == eQMMMschemeoniom)
474 qr->nrQMlayers = numQmmmGroups;
481 /* there are numQmmmGroups groups of QM atoms. In case of multiple QM groups
482 * I assume that the users wants to do ONIOM. However, maybe it
483 * should also be possible to define more than one QM subsystem with
484 * independent neighbourlists. I have to think about
487 std::vector<int> qmmmAtoms = qmmmAtomIndices(*ir, *mtop);
488 snew(qr->qm, numQmmmGroups);
489 for (int i = 0; i < numQmmmGroups; i++)
492 if (qr->QMMMscheme == eQMMMschemeoniom)
494 /* add the atoms to the bQMMM array
497 /* I assume that users specify the QM groups from small to
498 * big(ger) in the mdp file
500 qr->qm[i] = mk_QMrec();
501 /* store QM atoms in this layer in the QMrec and initialise layer
503 init_QMrec(i, qr->qm[i], qmmmAtoms.size(), qmmmAtoms.data(), mtop, ir);
506 if (qr->QMMMscheme != eQMMMschemeoniom)
509 /* standard QMMM, all layers are merged together so there is one QM
510 * subsystem and one MM subsystem.
511 * Also we set the charges to zero in mtop to prevent the innerloops
512 * from doubly counting the electostatic QM MM interaction
513 * TODO: Consider doing this in grompp instead.
516 qr->qm[0] = mk_QMrec();
517 /* store QM atoms in the QMrec and initialise
519 init_QMrec(0, qr->qm[0], qmmmAtoms.size(), qmmmAtoms.data(), mtop, ir);
521 /* MM rec creation */
523 mm->scalefactor = ir->scalefactor;
524 mm->nrMMatoms = (mtop->natoms)-(qr->qm[0]->nrQMatoms); /* rest of the atoms */
528 { /* MM rec creation */
530 mm->scalefactor = ir->scalefactor;
535 /* these variables get updated in the update QMMMrec */
537 if (qr->nrQMlayers == 1)
539 /* with only one layer there is only one initialisation
540 * needed. Multilayer is a bit more complicated as it requires
541 * re-initialisation at every step of the simulation. This is due
542 * to the use of COMMON blocks in the fortran QM subroutines.
544 if (qr->qm[0]->QMmethod < eQMmethodRHF)
548 /* semi-empiprical 1-layer ONIOM calculation requested (mopac93) */
549 init_mopac(qr->qm[0]);
553 gmx_fatal(FARGS, "Semi-empirical QM only supported with Mopac.");
558 /* ab initio calculation requested (gamess/gaussian/ORCA) */
561 init_gamess(cr, qr->qm[0], qr->mm);
563 else if (GMX_QMMM_GAUSSIAN)
565 init_gaussian(qr->qm[0]);
567 else if (GMX_QMMM_ORCA)
569 init_orca(qr->qm[0]);
573 gmx_fatal(FARGS, "Ab-initio calculation only supported with Gamess, Gaussian or ORCA.");
579 void update_QMMMrec(const t_commrec *cr,
580 const t_forcerec *fr,
585 /* updates the coordinates of both QM atoms and MM atoms and stores
586 * them in the QMMMrec.
588 * NOTE: is NOT yet working if there are no PBC. Also in ns.c, simple
589 * ns needs to be fixed!
592 mm_max = 0, mm_nr = 0, mm_nr_new, i, j, is, k, shift;
594 *mm_j_particles = nullptr, *qm_i_particles = nullptr;
610 *parallelMMarray = nullptr;
614 gmx_incons("Compiled without QMMM");
617 /* every cpu has this array. On every processor we fill this array
618 * with 1's and 0's. 1's indicate the atoms is a QM atom on the
619 * current cpu in a later stage these arrays are all summed. indexes
620 * > 0 indicate the atom is a QM atom. Every node therefore knows
621 * whcih atoms are part of the QM subsystem.
623 /* copy some pointers */
626 QMMMlist = fr->QMMMlist;
628 /* init_pbc(box); needs to be called first, see pbc.h */
630 clear_ivec(null_ivec);
631 set_pbc_dd(&pbc, fr->ePBC, DOMAINDECOMP(cr) ? cr->dd->nc : null_ivec,
633 /* only in standard (normal) QMMM we need the neighbouring MM
634 * particles to provide a electric field of point charges for the QM
637 if (qr->QMMMscheme == eQMMMschemenormal) /* also implies 1 QM-layer */
639 /* we NOW create/update a number of QMMMrec entries:
641 * 1) the shiftQM, containing the shifts of the QM atoms
643 * 2) the indexMM array, containing the index of the MM atoms
645 * 3) the shiftMM, containing the shifts of the MM atoms
647 * 4) the shifted coordinates of the MM atoms
649 * the shifts are used for computing virial of the QM/MM particles.
651 qm = qr->qm[0]; /* in case of normal QMMM, there is only one group */
652 snew(qm_i_particles, QMMMlist->nri);
655 qm_i_particles[0].shift = XYZ2IS(0, 0, 0);
656 for (i = 0; i < QMMMlist->nri; i++)
658 qm_i_particles[i].j = QMMMlist->iinr[i];
662 qm_i_particles[i].shift = pbc_dx_aiuc(&pbc, x[QMMMlist->iinr[0]],
663 x[QMMMlist->iinr[i]], dx);
666 /* However, since nri >= nrQMatoms, we do a quicksort, and throw
667 * out double, triple, etc. entries later, as we do for the MM
671 /* compute the shift for the MM j-particles with respect to
672 * the QM i-particle and store them.
675 crd[0] = IS2X(QMMMlist->shift[i]) + IS2X(qm_i_particles[i].shift);
676 crd[1] = IS2Y(QMMMlist->shift[i]) + IS2Y(qm_i_particles[i].shift);
677 crd[2] = IS2Z(QMMMlist->shift[i]) + IS2Z(qm_i_particles[i].shift);
678 is = XYZ2IS(crd[0], crd[1], crd[2]);
679 for (j = QMMMlist->jindex[i];
680 j < QMMMlist->jindex[i+1];
686 srenew(mm_j_particles, mm_max);
689 mm_j_particles[mm_nr].j = QMMMlist->jjnr[j];
690 mm_j_particles[mm_nr].shift = is;
695 /* quicksort QM and MM shift arrays and throw away multiple entries */
699 std::sort(qm_i_particles, qm_i_particles+QMMMlist->nri, struct_comp);
700 /* The mm_j_particles argument to qsort is not allowed to be nullptr */
703 std::sort(mm_j_particles, mm_j_particles+mm_nr, struct_comp);
705 /* remove multiples in the QM shift array, since in init_QMMM() we
706 * went through the atom numbers from 0 to md.nr, the order sorted
707 * here matches the one of QMindex already.
710 for (i = 0; i < QMMMlist->nri; i++)
712 if (i == 0 || qm_i_particles[i].j != qm_i_particles[i-1].j)
714 qm_i_particles[j++] = qm_i_particles[i];
718 /* Remove double entries for the MM array.
719 * Also remove mm atoms that have no charges!
720 * actually this is already done in the ns.c
722 for (i = 0; i < mm_nr; i++)
724 if ((i == 0 || mm_j_particles[i].j != mm_j_particles[i-1].j)
725 && !md->bQM[mm_j_particles[i].j]
726 && ((md->chargeA[mm_j_particles[i].j] != 0.0_real)
727 || (md->chargeB && (md->chargeB[mm_j_particles[i].j] != 0.0_real))))
729 mm_j_particles[mm_nr_new++] = mm_j_particles[i];
733 /* store the data retrieved above into the QMMMrec
736 /* Keep the compiler happy,
737 * shift will always be set in the loop for i=0
740 for (i = 0; i < qm->nrQMatoms; i++)
742 /* not all qm particles might have appeared as i
743 * particles. They might have been part of the same charge
744 * group for instance.
746 if (qm->indexQM[i] == qm_i_particles[k].j)
748 shift = qm_i_particles[k++].shift;
750 /* use previous shift, assuming they belong the same charge
754 qm->shiftQM[i] = shift;
757 /* parallel excecution */
760 snew(parallelMMarray, 2*(md->nr));
761 /* only MM particles have a 1 at their atomnumber. The second part
762 * of the array contains the shifts. Thus:
763 * p[i]=1/0 depending on wether atomnumber i is a MM particle in the QM
764 * step or not. p[i+md->nr] is the shift of atomnumber i.
766 for (i = 0; i < 2*(md->nr); i++)
768 parallelMMarray[i] = 0;
771 for (i = 0; i < mm_nr; i++)
773 parallelMMarray[mm_j_particles[i].j] = 1;
774 parallelMMarray[mm_j_particles[i].j+(md->nr)] = mm_j_particles[i].shift;
776 gmx_sumi(md->nr, parallelMMarray, cr);
780 for (i = 0; i < md->nr; i++)
782 if (parallelMMarray[i])
787 srenew(mm->indexMM, mm_max);
788 srenew(mm->shiftMM, mm_max);
790 mm->indexMM[mm_nr] = i;
791 mm->shiftMM[mm_nr++] = parallelMMarray[i+md->nr]/parallelMMarray[i];
794 mm->nrMMatoms = mm_nr;
795 free(parallelMMarray);
797 /* serial execution */
800 mm->nrMMatoms = mm_nr;
801 srenew(mm->shiftMM, mm_nr);
802 srenew(mm->indexMM, mm_nr);
803 for (i = 0; i < mm_nr; i++)
805 mm->indexMM[i] = mm_j_particles[i].j;
806 mm->shiftMM[i] = mm_j_particles[i].shift;
810 /* (re) allocate memory for the MM coordiate array. The QM
811 * coordinate array was already allocated in init_QMMM, and is
812 * only (re)filled in the update_QMMM_coordinates routine
814 srenew(mm->xMM, mm->nrMMatoms);
815 /* now we (re) fill the array that contains the MM charges with
816 * the forcefield charges. If requested, these charges will be
819 srenew(mm->MMcharges, mm->nrMMatoms);
820 for (i = 0; i < mm->nrMMatoms; i++) /* no free energy yet */
822 mm->MMcharges[i] = md->chargeA[mm->indexMM[i]]*mm->scalefactor;
824 /* the next routine fills the coordinate fields in the QMMM rec of
825 * both the qunatum atoms and the MM atoms, using the shifts
829 update_QMMM_coord(x, fr, qr->qm[0], qr->mm);
830 free(qm_i_particles);
831 free(mm_j_particles);
833 else /* ONIOM */ /* ????? */
836 /* do for each layer */
837 for (j = 0; j < qr->nrQMlayers; j++)
840 qm->shiftQM[0] = XYZ2IS(0, 0, 0);
841 for (i = 1; i < qm->nrQMatoms; i++)
843 qm->shiftQM[i] = pbc_dx_aiuc(&pbc, x[qm->indexQM[0]], x[qm->indexQM[i]],
846 update_QMMM_coord(x, fr, qm, mm);
849 } /* update_QMMM_rec */
851 real calculate_QMMM(const t_commrec *cr,
853 const t_forcerec *fr)
857 /* a selection for the QM package depending on which is requested
858 * (Gaussian, GAMESS-UK, MOPAC or ORCA) needs to be implemented here. Now
859 * it works through defines.... Not so nice yet
868 *forces = nullptr, *fshift = nullptr,
869 *forces2 = nullptr, *fshift2 = nullptr; /* needed for multilayer ONIOM */
875 gmx_incons("Compiled without QMMM");
878 /* make a local copy the QMMMrec pointer
883 /* now different procedures are carried out for one layer ONION and
884 * normal QMMM on one hand and multilayer oniom on the other
886 if (qr->QMMMscheme == eQMMMschemenormal || qr->nrQMlayers == 1)
889 snew(forces, (qm->nrQMatoms+mm->nrMMatoms));
890 snew(fshift, (qm->nrQMatoms+mm->nrMMatoms));
891 QMener = call_QMroutine(cr, fr, qm, mm, forces, fshift);
892 for (i = 0; i < qm->nrQMatoms; i++)
894 for (j = 0; j < DIM; j++)
896 f[qm->indexQM[i]][j] -= forces[i][j];
897 fr->fshift[qm->shiftQM[i]][j] += fshift[i][j];
900 for (i = 0; i < mm->nrMMatoms; i++)
902 for (j = 0; j < DIM; j++)
904 f[mm->indexMM[i]][j] -= forces[qm->nrQMatoms+i][j];
905 fr->fshift[mm->shiftMM[i]][j] += fshift[qm->nrQMatoms+i][j];
912 else /* Multi-layer ONIOM */
914 for (i = 0; i < qr->nrQMlayers-1; i++) /* last layer is special */
917 qm2 = copy_QMrec(qr->qm[i+1]);
919 qm2->nrQMatoms = qm->nrQMatoms;
921 for (j = 0; j < qm2->nrQMatoms; j++)
923 for (k = 0; k < DIM; k++)
925 qm2->xQM[j][k] = qm->xQM[j][k];
927 qm2->indexQM[j] = qm->indexQM[j];
928 qm2->atomicnumberQM[j] = qm->atomicnumberQM[j];
929 qm2->shiftQM[j] = qm->shiftQM[j];
932 qm2->QMcharge = qm->QMcharge;
933 /* this layer at the higher level of theory */
934 srenew(forces, qm->nrQMatoms);
935 srenew(fshift, qm->nrQMatoms);
936 /* we need to re-initialize the QMroutine every step... */
937 init_QMroutine(cr, qm, mm);
938 QMener += call_QMroutine(cr, fr, qm, mm, forces, fshift);
940 /* this layer at the lower level of theory */
941 srenew(forces2, qm->nrQMatoms);
942 srenew(fshift2, qm->nrQMatoms);
943 init_QMroutine(cr, qm2, mm);
944 QMener -= call_QMroutine(cr, fr, qm2, mm, forces2, fshift2);
945 /* E = E1high-E1low The next layer includes the current layer at
946 * the lower level of theory, which provides + E2low
947 * this is similar for gradients
949 for (i = 0; i < qm->nrQMatoms; i++)
951 for (j = 0; j < DIM; j++)
953 f[qm->indexQM[i]][j] -= (forces[i][j]-forces2[i][j]);
954 fr->fshift[qm->shiftQM[i]][j] += (fshift[i][j]-fshift2[i][j]);
959 /* now the last layer still needs to be done: */
960 qm = qr->qm[qr->nrQMlayers-1]; /* C counts from 0 */
961 init_QMroutine(cr, qm, mm);
962 srenew(forces, qm->nrQMatoms);
963 srenew(fshift, qm->nrQMatoms);
964 QMener += call_QMroutine(cr, fr, qm, mm, forces, fshift);
965 for (i = 0; i < qm->nrQMatoms; i++)
967 for (j = 0; j < DIM; j++)
969 f[qm->indexQM[i]][j] -= forces[i][j];
970 fr->fshift[qm->shiftQM[i]][j] += fshift[i][j];
979 } /* calculate_QMMM */
981 #pragma GCC diagnostic pop