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root/OpenMD/branches/development/src/nonbonded/Electrostatic.cpp

Comparing branches/development/src/nonbonded/Electrostatic.cpp (file contents):
Revision 1723 by gezelter, Thu May 24 20:59:54 2012 UTC vs.
Revision 1822 by gezelter, Tue Jan 8 15:29:03 2013 UTC

#	Line 53 | Line 53
53		#include "io/Globals.hpp"
54		#include "nonbonded/SlaterIntegrals.hpp"
55		#include "utils/PhysicalConstants.hpp"
56	+	#include "math/erfc.hpp"
57	+	#include "math/SquareMatrix.hpp"
58
57	–
59		namespace OpenMD {
60
61		Electrostatic::Electrostatic(): name_("Electrostatic"), initialized_(false),
#	Line 62 | Line 63 | namespace OpenMD {
63		haveCutoffRadius_(false),
64		haveDampingAlpha_(false),
65		haveDielectric_(false),
66	<	haveElectroSpline_(false)
66	>	haveElectroSplines_(false)
67		{}
68
69		void Electrostatic::initialize() {
#	Line 88 | Line 89 | namespace OpenMD {
89		// Charge-Dipole, assuming charges are measured in electrons, and
90		// dipoles are measured in debyes
91		pre12_ = 69.13373;
92	<	// Dipole-Dipole, assuming dipoles are measured in debyes
92	>	// Dipole-Dipole, assuming dipoles are measured in Debye
93		pre22_ = 14.39325;
94		// Charge-Quadrupole, assuming charges are measured in electrons, and
95		// quadrupoles are measured in 10^-26 esu cm^2
96	<	// This unit is also known affectionately as an esu centi-barn.
96	>	// This unit is also known affectionately as an esu centibarn.
97		pre14_ = 69.13373;
98	<
98	>	// Dipole-Quadrupole, assuming dipoles are measured in debyes and
99	>	// quadrupoles in esu centibarns:
100	>	pre24_ = 14.39325;
101	>	// Quadrupole-Quadrupole, assuming esu centibarns:
102	>	pre44_ = 14.39325;
103	>
104		// conversions for the simulation box dipole moment
105		chargeToC_ = 1.60217733e-19;
106		angstromToM_ = 1.0e-10;
107		debyeToCm_ = 3.33564095198e-30;
108
109		// number of points for electrostatic splines
110	<	np_ = 100;
110	>	np_ = 1000;
111
112		// variables to handle different summation methods for long-range
113		// electrostatics:
114		summationMethod_ = esm_HARD;
115		screeningMethod_ = UNDAMPED;
116		dielectric_ = 1.0;
111	–	one_third_ = 1.0 / 3.0;
117
118		// check the summation method:
119		if (simParams_->haveElectrostaticSummationMethod()) {
#	Line 193 | Line 198 | namespace OpenMD {
198
199		// throw warning
200		sprintf( painCave.errMsg,
201	<	"Electrostatic::initialize: dampingAlpha was not specified in the input file.\n"
202	<	"\tA default value of %f (1/ang) will be used for the cutoff of\n\t%f (ang).\n",
201	>	"Electrostatic::initialize: dampingAlpha was not specified in the\n"
202	>	"\tinput file.  A default value of %f (1/ang) will be used for the\n"
203	>	"\tcutoff of %f (ang).\n",
204		dampingAlpha_, cutoffRadius_);
205		painCave.severity = OPENMD_INFO;
206		painCave.isFatal = 0;
#	Line 215 | Line 221 | namespace OpenMD {
221
222		if (at->isElectrostatic())
223		addType(at);
224	+	}
225	+
226	+	if (summationMethod_ == esm_REACTION_FIELD) {
227	+	preRF_ = (dielectric_ - 1.0) /
228	+	((2.0 * dielectric_ + 1.0) * pow(cutoffRadius_,3) );
229		}
230
231	<	cutoffRadius2_ = cutoffRadius_ * cutoffRadius_;
232	<	rcuti_ = 1.0 / cutoffRadius_;
233	<	rcuti2_ = rcuti_ * rcuti_;
234	<	rcuti3_ = rcuti2_ * rcuti_;
235	<	rcuti4_ = rcuti2_ * rcuti2_;
236	<
226	<	if (screeningMethod_ == DAMPED) {
227	<
228	<	alpha2_ = dampingAlpha_ * dampingAlpha_;
229	<	alpha4_ = alpha2_ * alpha2_;
230	<	alpha6_ = alpha4_ * alpha2_;
231	<	alpha8_ = alpha4_ * alpha4_;
232	<
233	<	constEXP_ = exp(-alpha2_ * cutoffRadius2_);
234	<	invRootPi_ = 0.56418958354775628695;
235	<	alphaPi_ = 2.0 * dampingAlpha_ * invRootPi_;
231	>	RealType b0c, b1c, b2c, b3c, b4c, b5c;
232	>	RealType db0c_1, db0c_2, db0c_3, db0c_4, db0c_5;
233	>	RealType a2, expTerm, invArootPi;
234	>
235	>	RealType r = cutoffRadius_;
236	>	RealType r2 = r * r;
237
238	<	c1c_ = erfc(dampingAlpha_ * cutoffRadius_) * rcuti_;
239	<	c2c_ = alphaPi_ * constEXP_ * rcuti_ + c1c_ * rcuti_;
240	<	c3c_ = 2.0 * alphaPi_ * alpha2_ + 3.0 * c2c_ * rcuti_;
241	<	c4c_ = 4.0 * alphaPi_ * alpha4_ + 5.0 * c3c_ * rcuti2_;
242	<	c5c_ = 8.0 * alphaPi_ * alpha6_ + 7.0 * c4c_ * rcuti2_;
243	<	c6c_ = 16.0 * alphaPi_ * alpha8_ + 9.0 * c5c_ * rcuti2_;
238	>	if (screeningMethod_ == DAMPED) {
239	>	a2 = dampingAlpha_ * dampingAlpha_;
240	>	invArootPi = 1.0 / (dampingAlpha_ * sqrt(M_PI));
241	>	expTerm = exp(-a2 * r2);
242	>	// values of Smith's B_l functions at the cutoff radius:
243	>	b0c = erfc(dampingAlpha_ * r) / r;
244	>	b1c = (      b0c     + 2.0*a2     * expTerm * invArootPi) / r2;
245	>	b2c = (3.0 * b1c + pow(2.0*a2, 2) * expTerm * invArootPi) / r2;
246	>	b3c = (5.0 * b2c + pow(2.0*a2, 3) * expTerm * invArootPi) / r2;
247	>	b4c = (7.0 * b3c + pow(2.0*a2, 4) * expTerm * invArootPi) / r2;
248	>	b5c = (9.0 * b4c + pow(2.0*a2, 5) * expTerm * invArootPi) / r2;
249	>	selfMult_ = b0c  +  2.0 * a2 * invArootPi;
250		} else {
251	<	c1c_ = rcuti_;
252	<	c2c_ = c1c_ * rcuti_;
253	<	c3c_ = 3.0 * c2c_ * rcuti_;
254	<	c4c_ = 5.0 * c3c_ * rcuti2_;
255	<	c5c_ = 7.0 * c4c_ * rcuti2_;
256	<	c6c_ = 9.0 * c5c_ * rcuti2_;
251	>	a2 = 0.0;
252	>	b0c = 1.0 / r;
253	>	b1c = (      b0c) / r2;
254	>	b2c = (3.0 * b1c) / r2;
255	>	b3c = (5.0 * b2c) / r2;
256	>	b4c = (7.0 * b3c) / r2;
257	>	b5c = (9.0 * b4c) / r2;
258	>	selfMult_ = b0c;
259		}
260	<
261	<	if (summationMethod_ == esm_REACTION_FIELD) {
262	<	preRF_ = (dielectric_ - 1.0) /
263	<	((2.0 * dielectric_ + 1.0) * cutoffRadius2_ * cutoffRadius_);
264	<	preRF2_ = 2.0 * preRF_;
265	<	}
260	>
261	>	// higher derivatives of B_0 at the cutoff radius:
262	>	db0c_1 = -r * b1c;
263	>	db0c_2 =     -b1c + r2 * b2c;
264	>	db0c_3 =          3.0*r*b2c  - r2*r*b3c;
265	>	db0c_4 =          3.0*b2c  - 6.0*r2*b3c     + r2*r2*b4c;
266	>	db0c_5 =                    -15.0*r*b3c + 10.0*r2*r*b4c - r2*r2*r*b5c;
267
268	+	// working variables for the splines:
269	+	RealType ri, ri2;
270	+	RealType b0, b1, b2, b3, b4, b5;
271	+	RealType db0_1, db0_2, db0_3, db0_4, db0_5;
272	+	RealType f0;
273	+	RealType g0, g1, g2, g3, g4;
274	+	RealType h1, h2, h3, h4;
275	+	RealType s2, s3, s4;
276	+	RealType t3, t4;
277	+	RealType u4;
278	+
279	+	// working variables for Taylor expansion:
280	+	RealType rmRc, rmRc2, rmRc3, rmRc4;
281	+
282		// Add a 2 angstrom safety window to deal with cutoffGroups that
283		// have charged atoms longer than the cutoffRadius away from each
284	<	// other.  Splining may not be the best choice here.  Direct calls
285	<	// to erfc might be preferrable.
284	>	// other.  Splining is almost certainly the best choice here.
285	>	// Direct calls to erfc would be preferrable if it is a very fast
286	>	// implementation.
287
288	<	RealType dx = (cutoffRadius_ + 2.0) / RealType(np_ - 1);
289	<	RealType rval;
290	<	vector<RealType> rvals;
291	<	vector<RealType> yvals;
292	<	for (int i = 0; i < np_; i++) {
293	<	rval = RealType(i) * dx;
294	<	rvals.push_back(rval);
295	<	yvals.push_back(erfc(dampingAlpha_ * rval));
296	<	}
297	<	erfcSpline_ = new CubicSpline();
298	<	erfcSpline_->addPoints(rvals, yvals);
299	<	haveElectroSpline_ = true;
288	>	RealType dx = (cutoffRadius_ + 2.0) / RealType(np_);
289	>
290	>	// Storage vectors for the computed functions
291	>	vector<RealType> rv;
292	>	vector<RealType> v01v, v02v;
293	>	vector<RealType> v11v, v12v, v13v;
294	>	vector<RealType> v21v, v22v, v23v, v24v;
295	>	vector<RealType> v31v, v32v, v33v, v34v, v35v;
296	>	vector<RealType> v41v, v42v, v43v, v44v, v45v, v46v;
297	>
298	>	for (int i = 1; i < np_ + 1; i++) {
299	>	r = RealType(i) * dx;
300	>	rv.push_back(r);
301	>
302	>	ri = 1.0 / r;
303	>	ri2 = ri * ri;
304	>
305	>	r2 = r * r;
306	>	expTerm = exp(-a2 * r2);
307	>
308	>	// Taylor expansion factors (no need for factorials this way):
309	>	rmRc = r - cutoffRadius_;
310	>	rmRc2 = rmRc  * rmRc / 2.0;
311	>	rmRc3 = rmRc2 * rmRc / 3.0;
312	>	rmRc4 = rmRc3 * rmRc / 4.0;
313	>
314	>	// values of Smith's B_l functions at r:
315	>	if (screeningMethod_ == DAMPED) {
316	>	b0 = erfc(dampingAlpha_ * r) * ri;
317	>	b1 = (      b0 +     2.0*a2     * expTerm * invArootPi) * ri2;
318	>	b2 = (3.0 * b1 + pow(2.0*a2, 2) * expTerm * invArootPi) * ri2;
319	>	b3 = (5.0 * b2 + pow(2.0*a2, 3) * expTerm * invArootPi) * ri2;
320	>	b4 = (7.0 * b3 + pow(2.0*a2, 4) * expTerm * invArootPi) * ri2;
321	>	b5 = (9.0 * b4 + pow(2.0*a2, 5) * expTerm * invArootPi) * ri2;
322	>	} else {
323	>	b0 = ri;
324	>	b1 = (      b0) * ri2;
325	>	b2 = (3.0 * b1) * ri2;
326	>	b3 = (5.0 * b2) * ri2;
327	>	b4 = (7.0 * b3) * ri2;
328	>	b5 = (9.0 * b4) * ri2;
329	>	}
330	>
331	>	// higher derivatives of B_0 at r:
332	>	db0_1 = -r * b1;
333	>	db0_2 =     -b1 + r2 * b2;
334	>	db0_3 =          3.0*r*b2   - r2*r*b3;
335	>	db0_4 =          3.0*b2   - 6.0*r2*b3     + r2*r2*b4;
336	>	db0_5 =                    -15.0*r*b3 + 10.0*r2*r*b4 - r2*r2*r*b5;
337	>
338	>
339	>	switch (summationMethod_) {
340	>	case esm_SHIFTED_FORCE:
341	>	f0 = b0 - b0c - rmRc*db0c_1;
342	>
343	>	g0 = db0_1 - db0c_1;
344	>	g1 = g0 - rmRc *db0c_2;
345	>	g2 = g1 - rmRc2*db0c_3;
346	>	g3 = g2 - rmRc3*db0c_4;
347	>	g4 = g3 - rmRc4*db0c_5;
348	>
349	>	h1 = db0_2 - db0c_2;
350	>	h2 = h1 - rmRc *db0c_3;
351	>	h3 = h2 - rmRc2*db0c_4;
352	>	h4 = h3 - rmRc3*db0c_5;
353	>
354	>	s2 = db0_3 - db0c_3;
355	>	s3 = s2 - rmRc *db0c_4;
356	>	s4 = s3 - rmRc2*db0c_5;
357	>
358	>	t3 = db0_4 - db0c_4;
359	>	t4 = t3 - rmRc *db0c_5;
360	>
361	>	u4 = db0_5 - db0c_5;
362	>	break;
363
364	+	case esm_SHIFTED_POTENTIAL:
365	+	f0 = b0 - b0c;
366	+
367	+	g0 = db0_1;
368	+	g1 = db0_1 - db0c_1;
369	+	g2 = g1 - rmRc *db0c_2;
370	+	g3 = g2 - rmRc2*db0c_3;
371	+	g4 = g3 - rmRc3*db0c_4;
372	+
373	+	h1 = db0_2;
374	+	h2 = db0_2 - db0c_2;
375	+	h3 = h2 - rmRc *db0c_3;
376	+	h4 = h3 - rmRc2*db0c_4;
377	+
378	+	s2 = db0_3;
379	+	s3 = db0_3 - db0c_3;
380	+	s4 = s3 - rmRc *db0c_4;
381	+
382	+	t3 = db0_4;
383	+	t4 = db0_4 - db0c_4;
384	+
385	+	u4 = db0_5;
386	+	break;
387	+
388	+	case esm_SWITCHING_FUNCTION:
389	+	case esm_HARD:
390	+	f0 = b0;
391	+
392	+	g0 = db0_1;
393	+	g1 = g0;
394	+	g2 = g1;
395	+	g3 = g2;
396	+	g4 = g3;
397	+
398	+	h1 = db0_2;
399	+	h2 = h1;
400	+	h3 = h2;
401	+	h4 = h3;
402	+
403	+	s2 = db0_3;
404	+	s3 = s2;
405	+	s4 = s3;
406	+
407	+	t3 = db0_4;
408	+	t4 = t3;
409	+
410	+	u4 = db0_5;
411	+	break;
412	+
413	+	case esm_REACTION_FIELD:
414	+
415	+	// following DL_POLY's lead for shifting the image charge potential:
416	+	f0 = b0  + preRF_ * r2
417	+	- (b0c + preRF_ * cutoffRadius_ * cutoffRadius_);
418	+
419	+	g0 = db0_1 + preRF_ * 2.0 * r;
420	+	g1 = g0;
421	+	g2 = g1;
422	+	g3 = g2;
423	+	g4 = g3;
424	+
425	+	h1 = db0_2 + preRF_ * 2.0;
426	+	h2 = h1;
427	+	h3 = h2;
428	+	h4 = h3;
429	+
430	+	s2 = db0_3;
431	+	s3 = s2;
432	+	s4 = s3;
433	+
434	+	t3 = db0_4;
435	+	t4 = t3;
436	+
437	+	u4 = db0_5;
438	+	break;
439	+
440	+	case esm_EWALD_FULL:
441	+	case esm_EWALD_PME:
442	+	case esm_EWALD_SPME:
443	+	default :
444	+	map<string, ElectrostaticSummationMethod>::iterator i;
445	+	std::string meth;
446	+	for (i = summationMap_.begin(); i != summationMap_.end(); ++i) {
447	+	if ((*i).second == summationMethod_) meth = (*i).first;
448	+	}
449	+	sprintf( painCave.errMsg,
450	+	"Electrostatic::initialize: electrostaticSummationMethod %s \n"
451	+	"\thas not been implemented yet. Please select one of:\n"
452	+	"\t\"hard\", \"shifted_potential\", or \"shifted_force\"\n",
453	+	meth.c_str() );
454	+	painCave.isFatal = 1;
455	+	simError();
456	+	break;
457	+	}
458	+
459	+	v01 = f0;
460	+	v02 = g0;
461	+
462	+	v11 = g1;
463	+	v12 = g1 * ri;
464	+	v13 = h1 - v12;
465	+
466	+	v21 = g2 * ri;
467	+	v22 = h2 - v21;
468	+	v23 = v22 * ri;
469	+	v24 = s2 - 3.0*v23;
470	+
471	+	v31 = (h3 - g3 * ri) * ri;
472	+	v32 = s3 - 3.0*v31;
473	+	v33 = v31 * ri;
474	+	v34 = v32 * ri;
475	+	v35 = t3 - 6.0*v34 - 3.0*v33;
476	+
477	+	v41 = (h4 - g4 * ri) * ri2;
478	+	v42 = s4 * ri - 3.0*v41;
479	+	v43 = t4 - 6.0*v42 - 3.0*v41;
480	+	v44 = v42 * ri;
481	+	v45 = v43 * ri;
482	+	v46 = u4 - 10.0*v45 - 15.0*v44;
483	+
484	+	// Add these computed values to the storage vectors for spline creation:
485	+	v01v.push_back(v01);
486	+	v02v.push_back(v02);
487	+
488	+	v11v.push_back(v11);
489	+	v12v.push_back(v12);
490	+	v13v.push_back(v13);
491	+
492	+	v21v.push_back(v21);
493	+	v22v.push_back(v22);
494	+	v23v.push_back(v23);
495	+	v24v.push_back(v24);
496	+
497	+	v31v.push_back(v31);
498	+	v32v.push_back(v32);
499	+	v33v.push_back(v33);
500	+	v34v.push_back(v34);
501	+	v35v.push_back(v35);
502	+
503	+	v41v.push_back(v41);
504	+	v42v.push_back(v42);
505	+	v43v.push_back(v43);
506	+	v44v.push_back(v44);
507	+	v45v.push_back(v45);
508	+	v46v.push_back(v46);
509	+	}
510	+
511	+	// construct the spline structures and fill them with the values we've
512	+	// computed:
513	+
514	+	v01s = new CubicSpline();
515	+	v01s->addPoints(rv, v01v);
516	+	v02s = new CubicSpline();
517	+	v02s->addPoints(rv, v02v);
518	+
519	+	v11s = new CubicSpline();
520	+	v11s->addPoints(rv, v11v);
521	+	v12s = new CubicSpline();
522	+	v12s->addPoints(rv, v12v);
523	+	v13s = new CubicSpline();
524	+	v13s->addPoints(rv, v13v);
525	+
526	+	v21s = new CubicSpline();
527	+	v21s->addPoints(rv, v21v);
528	+	v22s = new CubicSpline();
529	+	v22s->addPoints(rv, v22v);
530	+	v23s = new CubicSpline();
531	+	v23s->addPoints(rv, v23v);
532	+	v24s = new CubicSpline();
533	+	v24s->addPoints(rv, v24v);
534	+
535	+	v31s = new CubicSpline();
536	+	v31s->addPoints(rv, v31v);
537	+	v32s = new CubicSpline();
538	+	v32s->addPoints(rv, v32v);
539	+	v33s = new CubicSpline();
540	+	v33s->addPoints(rv, v33v);
541	+	v34s = new CubicSpline();
542	+	v34s->addPoints(rv, v34v);
543	+	v35s = new CubicSpline();
544	+	v35s->addPoints(rv, v35v);
545	+
546	+	v41s = new CubicSpline();
547	+	v41s->addPoints(rv, v41v);
548	+	v42s = new CubicSpline();
549	+	v42s->addPoints(rv, v42v);
550	+	v43s = new CubicSpline();
551	+	v43s->addPoints(rv, v43v);
552	+	v44s = new CubicSpline();
553	+	v44s->addPoints(rv, v44v);
554	+	v45s = new CubicSpline();
555	+	v45s->addPoints(rv, v45v);
556	+	v46s = new CubicSpline();
557	+	v46s->addPoints(rv, v46v);
558	+
559	+	haveElectroSplines_ = true;
560	+
561		initialized_ = true;
562		}
563
#	Line 281 | Line 566 | namespace OpenMD {
566		ElectrostaticAtomData electrostaticAtomData;
567		electrostaticAtomData.is_Charge = false;
568		electrostaticAtomData.is_Dipole = false;
284	–	electrostaticAtomData.is_SplitDipole = false;
569		electrostaticAtomData.is_Quadrupole = false;
570		electrostaticAtomData.is_Fluctuating = false;
571
#	Line 296 | Line 580 | namespace OpenMD {
580		if (ma.isMultipole()) {
581		if (ma.isDipole()) {
582		electrostaticAtomData.is_Dipole = true;
583	<	electrostaticAtomData.dipole_moment = ma.getDipoleMoment();
583	>	electrostaticAtomData.dipole = ma.getDipole();
584		}
301	–	if (ma.isSplitDipole()) {
302	–	electrostaticAtomData.is_SplitDipole = true;
303	–	electrostaticAtomData.split_dipole_distance = ma.getSplitDipoleDistance();
304	–	}
585		if (ma.isQuadrupole()) {
306	–	// Quadrupoles in OpenMD are set as the diagonal elements
307	–	// of the diagonalized traceless quadrupole moment tensor.
308	–	// The column vectors of the unitary matrix that diagonalizes
309	–	// the quadrupole moment tensor become the eFrame (or the
310	–	// electrostatic version of the body-fixed frame.
586		electrostaticAtomData.is_Quadrupole = true;
587	<	electrostaticAtomData.quadrupole_moments = ma.getQuadrupoleMoments();
587	>	electrostaticAtomData.quadrupole = ma.getQuadrupole();
588		}
589		}
590
#	Line 358 | Line 633 | namespace OpenMD {
633		RealType rval;
634		RealType dr = (cutoffRadius_ + 2.0) / RealType(np_ - 1);
635		vector<RealType> rvals;
636	<	vector<RealType> J1vals;
637	<	vector<RealType> J2vals;
638	<	for (int i = 0; i < np_; i++) {
636	>	vector<RealType> Jvals;
637	>	// don't start at i = 0, as rval = 0 is undefined for the
638	>	// slater overlap integrals.
639	>	for (int i = 1; i < np_+1; i++) {
640		rval = RealType(i) * dr;
641		rvals.push_back(rval);
642	<	J1vals.push_back( sSTOCoulInt( a, b, m, n, rval * PhysicalConstants::angstromsToBohr ) );
643	<	// may not be necessary if Slater coulomb integral is symmetric
644	<	J2vals.push_back( sSTOCoulInt( b, a, n, m, rval * PhysicalConstants::angstromsToBohr ) );
642	>	Jvals.push_back(sSTOCoulInt( a, b, m, n, rval *
643	>	PhysicalConstants::angstromToBohr ) *
644	>	PhysicalConstants::hartreeToKcal );
645		}
370	–
371	–	CubicSpline* J1 = new CubicSpline();
372	–	J1->addPoints(rvals, J1vals);
373	–	CubicSpline* J2 = new CubicSpline();
374	–	J2->addPoints(rvals, J2vals);
646
647	+	CubicSpline* J = new CubicSpline();
648	+	J->addPoints(rvals, Jvals);
649	+
650		pair<AtomType*, AtomType*> key1, key2;
651		key1 = make_pair(atomType, atype2);
652		key2 = make_pair(atype2, atomType);
653
654	<	Jij[key1] = J1;
655	<	Jij[key2] = J2;
654	>	Jij[key1] = J;
655	>	Jij[key2] = J;
656		}
657		}
658
#	Line 387 | Line 661 | namespace OpenMD {
661
662		void Electrostatic::setCutoffRadius( RealType rCut ) {
663		cutoffRadius_ = rCut;
390	–	rrf_ = cutoffRadius_;
664		haveCutoffRadius_ = true;
665		}
666
394	–	void Electrostatic::setSwitchingRadius( RealType rSwitch ) {
395	–	rt_ = rSwitch;
396	–	}
667		void Electrostatic::setElectrostaticSummationMethod( ElectrostaticSummationMethod esm ) {
668		summationMethod_ = esm;
669		}
#	Line 411 | Line 681 | namespace OpenMD {
681
682		void Electrostatic::calcForce(InteractionData &idat) {
683
684	<	// utility variables.  Should clean these up and use the Vector3d and
685	<	// Mat3x3d to replace as many as we can in future versions:
684	>	RealType C_a, C_b;  // Charges
685	>	Vector3d D_a, D_b;  // Dipoles (space-fixed)
686	>	Mat3x3d  Q_a, Q_b;  // Quadrupoles (space-fixed)
687
688	<	RealType q_i, q_j, mu_i, mu_j, d_i, d_j;
689	<	RealType qxx_i, qyy_i, qzz_i;
690	<	RealType qxx_j, qyy_j, qzz_j;
691	<	RealType cx_i, cy_i, cz_i;
692	<	RealType cx_j, cy_j, cz_j;
693	<	RealType cx2, cy2, cz2;
423	<	RealType ct_i, ct_j, ct_ij, a1;
424	<	RealType riji, ri, ri2, ri3, ri4;
425	<	RealType pref, vterm, epot, dudr;
426	<	RealType vpair(0.0);
427	<	RealType scale, sc2;
428	<	RealType pot_term, preVal, rfVal;
429	<	RealType c2ri, c3ri, c4rij, cti3, ctj3, ctidotj;
430	<	RealType preSw, preSwSc;
431	<	RealType c1, c2, c3, c4;
432	<	RealType erfcVal(1.0), derfcVal(0.0);
433	<	RealType BigR;
434	<	RealType two(2.0), three(3.0);
688	>	RealType ri, ri2, ri3, ri4;                  // Distance utility scalars
689	>	RealType rdDa, rdDb;                         // Dipole utility scalars
690	>	Vector3d rxDa, rxDb;                         // Dipole utility vectors
691	>	RealType rdQar, rdQbr, trQa, trQb;           // Quadrupole utility scalars
692	>	Vector3d Qar, Qbr, rQa, rQb, rxQar, rxQbr;   // Quadrupole utility vectors
693	>	RealType pref;
694
695	<	Vector3d Q_i, Q_j;
696	<	Vector3d ux_i, uy_i, uz_i;
697	<	Vector3d ux_j, uy_j, uz_j;
698	<	Vector3d dudux_i, duduy_i, duduz_i;
699	<	Vector3d dudux_j, duduy_j, duduz_j;
441	<	Vector3d rhatdot2, rhatc4;
442	<	Vector3d dVdr;
695	>	RealType DadDb, trQaQb, DadQbr, DbdQar;       // Cross-interaction scalars
696	>	RealType rQaQbr;
697	>	Vector3d DaxDb, DadQb, DbdQa, DaxQbr, DbxQar; // Cross-interaction vectors
698	>	Vector3d rQaQb, QaQbr, QaxQb, rQaxQbr;
699	>	Mat3x3d  QaQb;                                // Cross-interaction matrices
700
701	<	// variables for indirect (reaction field) interactions for excluded pairs:
702	<	RealType indirect_Pot(0.0);
703	<	RealType indirect_vpair(0.0);
704	<	Vector3d indirect_dVdr(V3Zero);
705	<	Vector3d indirect_duduz_i(V3Zero), indirect_duduz_j(V3Zero);
701	>	RealType U(0.0);  // Potential
702	>	Vector3d F(0.0);  // Force
703	>	Vector3d Ta(0.0); // Torque on site a
704	>	Vector3d Tb(0.0); // Torque on site b
705	>	Vector3d Ea(0.0); // Electric field at site a
706	>	Vector3d Eb(0.0); // Electric field at site b
707	>	RealType dUdCa(0.0); // fluctuating charge force at site a
708	>	RealType dUdCb(0.0); // fluctuating charge force at site a
709	>
710	>	// Indirect interactions mediated by the reaction field.
711	>	RealType indirect_Pot(0.0);  // Potential
712	>	Vector3d indirect_F(0.0);    // Force
713	>	Vector3d indirect_Ta(0.0);   // Torque on site a
714	>	Vector3d indirect_Tb(0.0);   // Torque on site b
715
716	<	RealType coulInt, vFluc1(0.0), vFluc2(0.0);
717	<	pair<RealType, RealType> res;
716	>	// Excluded potential that is still computed for fluctuating charges
717	>	RealType excluded_Pot(0.0);
718	>
719	>	RealType rfContrib, coulInt;
720
721	<	// splines for coulomb integrals
722	<	CubicSpline* J1;
723	<	CubicSpline* J2;
456	<
721	>	// spline for coulomb integral
722	>	CubicSpline* J;
723	>
724		if (!initialized_) initialize();
725
726		ElectrostaticAtomData data1 = ElectrostaticMap[idat.atypes.first];
#	Line 461 | Line 728 | namespace OpenMD {
728
729		// some variables we'll need independent of electrostatic type:
730
731	<	riji = 1.0 /  *(idat.rij) ;
732	<	Vector3d rhat =  *(idat.d)   * riji;
733	<
731	>	ri = 1.0 /  *(idat.rij);
732	>	Vector3d rhat =  *(idat.d)  * ri;
733	>	ri2 = ri * ri;
734	>
735		// logicals
736
737	<	bool i_is_Charge = data1.is_Charge;
738	<	bool i_is_Dipole = data1.is_Dipole;
739	<	bool i_is_SplitDipole = data1.is_SplitDipole;
740	<	bool i_is_Quadrupole = data1.is_Quadrupole;
473	<	bool i_is_Fluctuating = data1.is_Fluctuating;
737	>	bool a_is_Charge = data1.is_Charge;
738	>	bool a_is_Dipole = data1.is_Dipole;
739	>	bool a_is_Quadrupole = data1.is_Quadrupole;
740	>	bool a_is_Fluctuating = data1.is_Fluctuating;
741
742	<	bool j_is_Charge = data2.is_Charge;
743	<	bool j_is_Dipole = data2.is_Dipole;
744	<	bool j_is_SplitDipole = data2.is_SplitDipole;
745	<	bool j_is_Quadrupole = data2.is_Quadrupole;
746	<	bool j_is_Fluctuating = data2.is_Fluctuating;
742	>	bool b_is_Charge = data2.is_Charge;
743	>	bool b_is_Dipole = data2.is_Dipole;
744	>	bool b_is_Quadrupole = data2.is_Quadrupole;
745	>	bool b_is_Fluctuating = data2.is_Fluctuating;
746	>
747	>	// Obtain all of the required radial function values from the
748	>	// spline structures:
749
750	<	if (i_is_Charge) {
751	<	q_i = data1.fixedCharge;
750	>	// needed for fields (and forces):
751	>	if (a_is_Charge || b_is_Charge) {
752	>	v02 = v02s->getValueAt( *(idat.rij) );
753	>	}
754	>	if (a_is_Dipole || b_is_Dipole) {
755	>	v12 = v12s->getValueAt( *(idat.rij) );
756	>	v13 = v13s->getValueAt( *(idat.rij) );
757	>	}
758	>	if (a_is_Quadrupole || b_is_Quadrupole) {
759	>	v23 = v23s->getValueAt( *(idat.rij) );
760	>	v24 = v24s->getValueAt( *(idat.rij) );
761	>	}
762
763	<	if (i_is_Fluctuating) {
764	<	q_i += *(idat.flucQ1);
765	<	}
487	<
488	<	if (idat.excluded) {
489	<	*(idat.skippedCharge2) += q_i;
490	<	}
763	>	// needed for potentials (and torques):
764	>	if (a_is_Charge && b_is_Charge) {
765	>	v01 = v01s->getValueAt( *(idat.rij) );
766		}
767	<
768	<	if (i_is_Dipole) {
494	<	mu_i = data1.dipole_moment;
495	<	uz_i = idat.eFrame1->getColumn(2);
496	<
497	<	ct_i = dot(uz_i, rhat);
498	<
499	<	if (i_is_SplitDipole)
500	<	d_i = data1.split_dipole_distance;
501	<
502	<	duduz_i = V3Zero;
767	>	if ((a_is_Charge && b_is_Dipole) || (b_is_Charge && a_is_Dipole)) {
768	>	v11 = v11s->getValueAt( *(idat.rij) );
769		}
770	<
771	<	if (i_is_Quadrupole) {
772	<	Q_i = data1.quadrupole_moments;
773	<	qxx_i = Q_i.x();
774	<	qyy_i = Q_i.y();
775	<	qzz_i = Q_i.z();
776	<
777	<	ux_i = idat.eFrame1->getColumn(0);
512	<	uy_i = idat.eFrame1->getColumn(1);
513	<	uz_i = idat.eFrame1->getColumn(2);
514	<
515	<	cx_i = dot(ux_i, rhat);
516	<	cy_i = dot(uy_i, rhat);
517	<	cz_i = dot(uz_i, rhat);
518	<
519	<	dudux_i = V3Zero;
520	<	duduy_i = V3Zero;
521	<	duduz_i = V3Zero;
770	>	if ((a_is_Charge && b_is_Quadrupole) || (b_is_Charge && a_is_Quadrupole)) {
771	>	v21 = v21s->getValueAt( *(idat.rij) );
772	>	v22 = v22s->getValueAt( *(idat.rij) );
773	>	} else if (a_is_Dipole && b_is_Dipole) {
774	>	v21 = v21s->getValueAt( *(idat.rij) );
775	>	v22 = v22s->getValueAt( *(idat.rij) );
776	>	v23 = v23s->getValueAt( *(idat.rij) );
777	>	v24 = v24s->getValueAt( *(idat.rij) );
778		}
779	<
780	<	if (j_is_Charge) {
781	<	q_j = data2.fixedCharge;
782	<
783	<	if (i_is_Fluctuating)
784	<	q_j += *(idat.flucQ2);
785	<
530	<	if (idat.excluded) {
531	<	*(idat.skippedCharge1) += q_j;
532	<	}
779	>	if ((a_is_Dipole && b_is_Quadrupole) ||
780	>	(b_is_Dipole && a_is_Quadrupole)) {
781	>	v31 = v31s->getValueAt( *(idat.rij) );
782	>	v32 = v32s->getValueAt( *(idat.rij) );
783	>	v33 = v33s->getValueAt( *(idat.rij) );
784	>	v34 = v34s->getValueAt( *(idat.rij) );
785	>	v35 = v35s->getValueAt( *(idat.rij) );
786		}
787	+	if (a_is_Quadrupole && b_is_Quadrupole) {
788	+	v41 = v41s->getValueAt( *(idat.rij) );
789	+	v42 = v42s->getValueAt( *(idat.rij) );
790	+	v43 = v43s->getValueAt( *(idat.rij) );
791	+	v44 = v44s->getValueAt( *(idat.rij) );
792	+	v45 = v45s->getValueAt( *(idat.rij) );
793	+	v46 = v46s->getValueAt( *(idat.rij) );
794	+	}
795
796	<
797	<	if (j_is_Dipole) {
798	<	mu_j = data2.dipole_moment;
799	<	uz_j = idat.eFrame2->getColumn(2);
796	>	// calculate the single-site contributions (fields, etc).
797	>
798	>	if (a_is_Charge) {
799	>	C_a = data1.fixedCharge;
800
801	<	ct_j = dot(uz_j, rhat);
802	<
803	<	if (j_is_SplitDipole)
543	<	d_j = data2.split_dipole_distance;
801	>	if (a_is_Fluctuating) {
802	>	C_a += *(idat.flucQ1);
803	>	}
804
805	<	duduz_j = V3Zero;
805	>	if (idat.excluded) {
806	>	*(idat.skippedCharge2) += C_a;
807	>	}
808	>	Eb -= C_a *  pre11_ * v02 * rhat;
809		}
810
811	<	if (j_is_Quadrupole) {
812	<	Q_j = data2.quadrupole_moments;
813	<	qxx_j = Q_j.x();
814	<	qyy_j = Q_j.y();
815	<	qzz_j = Q_j.z();
553	<
554	<	ux_j = idat.eFrame2->getColumn(0);
555	<	uy_j = idat.eFrame2->getColumn(1);
556	<	uz_j = idat.eFrame2->getColumn(2);
557	<
558	<	cx_j = dot(ux_j, rhat);
559	<	cy_j = dot(uy_j, rhat);
560	<	cz_j = dot(uz_j, rhat);
561	<
562	<	dudux_j = V3Zero;
563	<	duduy_j = V3Zero;
564	<	duduz_j = V3Zero;
811	>	if (a_is_Dipole) {
812	>	D_a = *(idat.dipole1);
813	>	rdDa = dot(rhat, D_a);
814	>	rxDa = cross(rhat, D_a);
815	>	Eb -=  pre12_ * (v13 * rdDa * rhat + v12 * D_a);
816		}
817
818	<	if (i_is_Fluctuating && j_is_Fluctuating) {
819	<	J1 = Jij[idat.atypes];
820	<	J2 = Jij[make_pair(idat.atypes.second, idat.atypes.first)];
818	>	if (a_is_Quadrupole) {
819	>	Q_a = *(idat.quadrupole1);
820	>	trQa =  Q_a.trace();
821	>	Qar =   Q_a * rhat;
822	>	rQa = rhat * Q_a;
823	>	rdQar = dot(rhat, Qar);
824	>	rxQar = cross(rhat, Qar);
825	>	Eb -= pre14_ * ((trQa * rhat + 2.0 * Qar) * v23 + rdQar * rhat * v24);
826		}
571	–
572	–	epot = 0.0;
573	–	dVdr = V3Zero;
827
828	<	if (i_is_Charge) {
828	>	if (b_is_Charge) {
829	>	C_b = data2.fixedCharge;
830
831	<	if (j_is_Charge) {
832	<	if (screeningMethod_ == DAMPED) {
833	<	// assemble the damping variables
834	<	//res = erfcSpline_->getValueAndDerivativeAt( *(idat.rij) );
835	<	//erfcVal = res.first;
836	<	//derfcVal = res.second;
837	<
838	<	erfcVal = erfc(dampingAlpha_ * *(idat.rij));
839	<	derfcVal = - alphaPi_ * exp(-alpha2_ * *(idat.r2));
840	<
841	<	c1 = erfcVal * riji;
842	<	c2 = (-derfcVal + c1) * riji;
843	<	} else {
844	<	c1 = riji;
845	<	c2 = c1 * riji;
846	<	}
847	<
848	<	preVal =  *(idat.electroMult) * pre11_ * q_i * q_j;
831	>	if (b_is_Fluctuating)
832	>	C_b += *(idat.flucQ2);
833	>
834	>	if (idat.excluded) {
835	>	*(idat.skippedCharge1) += C_b;
836	>	}
837	>	Ea += C_b *  pre11_ * v02 * rhat;
838	>	}
839	>
840	>	if (b_is_Dipole) {
841	>	D_b = *(idat.dipole2);
842	>	rdDb = dot(rhat, D_b);
843	>	rxDb = cross(rhat, D_b);
844	>	Ea += pre12_ * (v13 * rdDb * rhat + v12 * D_b);
845	>	}
846	>
847	>	if (b_is_Quadrupole) {
848	>	Q_b = *(idat.quadrupole2);
849	>	trQb =  Q_b.trace();
850	>	Qbr =   Q_b * rhat;
851	>	rQb = rhat * Q_b;
852	>	rdQbr = dot(rhat, Qbr);
853	>	rxQbr = cross(rhat, Qbr);
854	>	Ea += pre14_ * ((trQb * rhat + 2.0 * Qbr) * v23 + rdQbr * rhat * v24);
855	>	}
856	>
857	>	if ((a_is_Fluctuating || b_is_Fluctuating) && idat.excluded) {
858	>	J = Jij[idat.atypes];
859	>	}
860	>
861	>	if (a_is_Charge) {
862	>
863	>	if (b_is_Charge) {
864	>	pref =  pre11_ * *(idat.electroMult);
865	>	U  += C_a * C_b * pref * v01;
866	>	F  += C_a * C_b * pref * v02 * rhat;
867
868	<	if (summationMethod_ == esm_SHIFTED_POTENTIAL) {
869	<	vterm = preVal * (c1 - c1c_);
598	<	dudr  = - *(idat.sw)  * preVal * c2;
868	>	// If this is an excluded pair, there are still indirect
869	>	// interactions via the reaction field we must worry about:
870
871	<	} else if (summationMethod_ == esm_SHIFTED_FORCE)  {
872	<	vterm = preVal * ( c1 - c1c_ + c2c_*( *(idat.rij)  - cutoffRadius_) );
873	<	dudr  =  *(idat.sw)  * preVal * (c2c_ - c2);
874	<
604	<	} else if (summationMethod_ == esm_REACTION_FIELD) {
605	<	rfVal = preRF_ *  *(idat.rij)  *  *(idat.rij);
606	<
607	<	vterm = preVal * ( riji + rfVal );
608	<	dudr  =  *(idat.sw)  * preVal * ( 2.0 * rfVal - riji ) * riji;
609	<
610	<	// if this is an excluded pair, there are still indirect
611	<	// interactions via the reaction field we must worry about:
612	<
613	<	if (idat.excluded) {
614	<	indirect_vpair += preVal * rfVal;
615	<	indirect_Pot += *(idat.sw) * preVal * rfVal;
616	<	indirect_dVdr += *(idat.sw)  * preVal * two * rfVal  * riji * rhat;
617	<	}
618	<
619	<	} else {
620	<
621	<	vterm = preVal * riji * erfcVal;
622	<	dudr  = -  *(idat.sw)  * preVal * c2;
623	<
871	>	if (summationMethod_ == esm_REACTION_FIELD && idat.excluded) {
872	>	rfContrib = preRF_ * pref * C_a * C_b * *(idat.r2);
873	>	indirect_Pot += rfContrib;
874	>	indirect_F   += rfContrib * 2.0 * ri * rhat;
875		}
876
877	<	vpair += vterm;
878	<	epot +=  *(idat.sw)  * vterm;
879	<	dVdr += dudr * rhat;
877	>	// Fluctuating charge forces are handled via Coulomb integrals
878	>	// for excluded pairs (i.e. those connected via bonds) and
879	>	// with the standard charge-charge interaction otherwise.
880
881	<	if (i_is_Fluctuating) {
882	<	if (idat.excluded) {
883	<	// vFluc1 is the difference between the direct coulomb integral
884	<	// and the normal 1/r-like  interaction between point charges.
885	<	coulInt = J1->getValueAt( *(idat.rij) );
886	<	vFluc1 = pre11_ * coulInt * q_i * q_j  - (*(idat.sw) * vterm);
887	<	} else {
888	<	vFluc1 = 0.0;
889	<	}
890	<	*(idat.dVdFQ1) += ( *(idat.sw) * vterm + vFluc1 ) / q_i;
881	>	if (idat.excluded) {
882	>	if (a_is_Fluctuating || b_is_Fluctuating) {
883	>	coulInt = J->getValueAt( *(idat.rij) );
884	>	if (a_is_Fluctuating)  dUdCa += coulInt * C_b;
885	>	if (b_is_Fluctuating)  dUdCb += coulInt * C_a;
886	>	excluded_Pot += C_a * C_b * coulInt;
887	>	}
888	>	} else {
889	>	if (a_is_Fluctuating) dUdCa += C_b * pref * v01;
890	>	if (a_is_Fluctuating) dUdCb += C_a * pref * v01;
891		}
641	–
642	–	if (j_is_Fluctuating) {
643	–	if (idat.excluded) {
644	–	// vFluc2 is the difference between the direct coulomb integral
645	–	// and the normal 1/r-like  interaction between point charges.
646	–	coulInt = J2->getValueAt( *(idat.rij) );
647	–	vFluc2 = pre11_ * coulInt * q_i * q_j  - (*(idat.sw) * vterm);
648	–	} else {
649	–	vFluc2 = 0.0;
650	–	}
651	–	*(idat.dVdFQ2) += ( *(idat.sw) * vterm + vFluc2 ) / q_j;
652	–	}
653	–
654	–
892		}
893
894	<	if (j_is_Dipole) {
895	<	// pref is used by all the possible methods
896	<	pref =  *(idat.electroMult) * pre12_ * q_i * mu_j;
897	<	preSw =  *(idat.sw)  * pref;
894	>	if (b_is_Dipole) {
895	>	pref =  pre12_ * *(idat.electroMult);
896	>	U  += C_a * pref * v11 * rdDb;
897	>	F  += C_a * pref * (v13 * rdDb * rhat + v12 * D_b);
898	>	Tb += C_a * pref * v11 * rxDb;
899
900	<	if (summationMethod_ == esm_REACTION_FIELD) {
663	<	ri2 = riji * riji;
664	<	ri3 = ri2 * riji;
665	<
666	<	vterm = - pref * ct_j * ( ri2 - preRF2_ *  *(idat.rij)  );
667	<	vpair += vterm;
668	<	epot +=  *(idat.sw)  * vterm;
900	>	if (a_is_Fluctuating) dUdCa += pref * v11 * rdDb;
901
902	<	dVdr +=  -preSw * (ri3 * (uz_j - three * ct_j * rhat) - preRF2_*uz_j);
903	<	duduz_j += -preSw * rhat * (ri2 - preRF2_ *  *(idat.rij) );
902	>	// Even if we excluded this pair from direct interactions, we
903	>	// still have the reaction-field-mediated charge-dipole
904	>	// interaction:
905
906	<	// Even if we excluded this pair from direct interactions,
907	<	// we still have the reaction-field-mediated charge-dipole
908	<	// interaction:
906	>	if (summationMethod_ == esm_REACTION_FIELD && idat.excluded) {
907	>	rfContrib = C_a * pref * preRF_ * 2.0 * *(idat.rij);
908	>	indirect_Pot += rfContrib * rdDb;
909	>	indirect_F   += rfContrib * D_b / (*idat.rij);
910	>	indirect_Tb  += C_a * pref * preRF_ * rxDb;
911	>	}
912	>	}
913
914	<	if (idat.excluded) {
915	<	indirect_vpair += pref * ct_j * preRF2_ * *(idat.rij);
916	<	indirect_Pot += preSw * ct_j * preRF2_ * *(idat.rij);
917	<	indirect_dVdr += preSw * preRF2_ * uz_j;
918	<	indirect_duduz_j += preSw * rhat * preRF2_ *  *(idat.rij);
919	<	}
683	<
684	<	} else {
685	<	// determine the inverse r used if we have split dipoles
686	<	if (j_is_SplitDipole) {
687	<	BigR = sqrt( *(idat.r2) + 0.25 * d_j * d_j);
688	<	ri = 1.0 / BigR;
689	<	scale =  *(idat.rij)  * ri;
690	<	} else {
691	<	ri = riji;
692	<	scale = 1.0;
693	<	}
694	<
695	<	sc2 = scale * scale;
914	>	if (b_is_Quadrupole) {
915	>	pref = pre14_ * *(idat.electroMult);
916	>	U  +=  C_a * pref * (v21 * trQb + v22 * rdQbr);
917	>	F  +=  C_a * pref * (trQb * rhat + 2.0 * Qbr) * v23;
918	>	F  +=  C_a * pref * rdQbr * rhat * v24;
919	>	Tb +=  C_a * pref * 2.0 * rxQbr * v22;
920
921	<	if (screeningMethod_ == DAMPED) {
922	<	// assemble the damping variables
923	<	//res = erfcSpline_->getValueAndDerivativeAt( *(idat.rij) );
700	<	//erfcVal = res.first;
701	<	//derfcVal = res.second;
702	<	erfcVal = erfc(dampingAlpha_ * *(idat.rij));
703	<	derfcVal = - alphaPi_ * exp(-alpha2_ * *(idat.r2));
704	<	c1 = erfcVal * ri;
705	<	c2 = (-derfcVal + c1) * ri;
706	<	c3 = -2.0 * derfcVal * alpha2_ + 3.0 * c2 * ri;
707	<	} else {
708	<	c1 = ri;
709	<	c2 = c1 * ri;
710	<	c3 = 3.0 * c2 * ri;
711	<	}
712	<
713	<	c2ri = c2 * ri;
921	>	if (a_is_Fluctuating) dUdCa += pref * (v21 * trQb + v22 * rdQbr);
922	>	}
923	>	}
924
925	<	// calculate the potential
716	<	pot_term =  scale * c2;
717	<	vterm = -pref * ct_j * pot_term;
718	<	vpair += vterm;
719	<	epot +=  *(idat.sw)  * vterm;
720	<
721	<	// calculate derivatives for forces and torques
925	>	if (a_is_Dipole) {
926
927	<	dVdr += -preSw * (uz_j * c2ri - ct_j * rhat * sc2 * c3);
928	<	duduz_j += -preSw * pot_term * rhat;
927	>	if (b_is_Charge) {
928	>	pref = pre12_ * *(idat.electroMult);
929
930	+	U  -= C_b * pref * v11 * rdDa;
931	+	F  -= C_b * pref * (v13 * rdDa * rhat + v12 * D_a);
932	+	Ta -= C_b * pref * v11 * rxDa;
933	+
934	+	if (b_is_Fluctuating) dUdCb -= pref * v11 * rdDa;
935	+
936	+	// Even if we excluded this pair from direct interactions,
937	+	// we still have the reaction-field-mediated charge-dipole
938	+	// interaction:
939	+	if (summationMethod_ == esm_REACTION_FIELD && idat.excluded) {
940	+	rfContrib = C_b * pref * preRF_ * 2.0 * *(idat.rij);
941	+	indirect_Pot -= rfContrib * rdDa;
942	+	indirect_F   -= rfContrib * D_a / (*idat.rij);
943	+	indirect_Ta  -= C_b * pref * preRF_ * rxDa;
944		}
727	–	if (i_is_Fluctuating) {
728	–	*(idat.dVdFQ1) += ( *(idat.sw) * vterm ) / q_i;
729	–	}
945		}
946
947	<	if (j_is_Quadrupole) {
948	<	// first precalculate some necessary variables
949	<	cx2 = cx_j * cx_j;
950	<	cy2 = cy_j * cy_j;
736	<	cz2 = cz_j * cz_j;
737	<	pref =   *(idat.electroMult) * pre14_ * q_i * one_third_;
738	<
739	<	if (screeningMethod_ == DAMPED) {
740	<	// assemble the damping variables
741	<	//res = erfcSpline_->getValueAndDerivativeAt( *(idat.rij) );
742	<	//erfcVal = res.first;
743	<	//derfcVal = res.second;
744	<	erfcVal = erfc(dampingAlpha_ * *(idat.rij));
745	<	derfcVal = - alphaPi_ * exp(-alpha2_ * *(idat.r2));
746	<	c1 = erfcVal * riji;
747	<	c2 = (-derfcVal + c1) * riji;
748	<	c3 = -2.0 * derfcVal * alpha2_ + 3.0 * c2 * riji;
749	<	c4 = -4.0 * derfcVal * alpha4_ + 5.0 * c3 * riji * riji;
750	<	} else {
751	<	c1 = riji;
752	<	c2 = c1 * riji;
753	<	c3 = 3.0 * c2 * riji;
754	<	c4 = 5.0 * c3 * riji * riji;
755	<	}
947	>	if (b_is_Dipole) {
948	>	pref = pre22_ * *(idat.electroMult);
949	>	DadDb = dot(D_a, D_b);
950	>	DaxDb = cross(D_a, D_b);
951
952	<	// precompute variables for convenience
953	<	preSw =  *(idat.sw)  * pref;
954	<	c2ri = c2 * riji;
955	<	c3ri = c3 * riji;
956	<	c4rij = c4 *  *(idat.rij) ;
762	<	rhatdot2 = two * rhat * c3;
763	<	rhatc4 = rhat * c4rij;
952	>	U  -= pref * (DadDb * v21 + rdDa * rdDb * v22);
953	>	F  -= pref * (DadDb * rhat + rdDb * D_a + rdDa * D_b)*v23;
954	>	F  -= pref * (rdDa * rdDb) * v24 * rhat;
955	>	Ta += pref * ( v21 * DaxDb - v22 * rdDb * rxDa);
956	>	Tb += pref * (-v21 * DaxDb - v22 * rdDa * rxDb);
957
958	<	// calculate the potential
959	<	pot_term = ( qxx_j * (cx2*c3 - c2ri) +
960	<	qyy_j * (cy2*c3 - c2ri) +
961	<	qzz_j * (cz2*c3 - c2ri) );
962	<	vterm = pref * pot_term;
963	<	vpair += vterm;
964	<	epot +=  *(idat.sw)  * vterm;
965	<
773	<	// calculate derivatives for the forces and torques
774	<
775	<	dVdr += -preSw * ( qxx_j* (cx2*rhatc4 - (two*cx_j*ux_j + rhat)*c3ri) +
776	<	qyy_j* (cy2*rhatc4 - (two*cy_j*uy_j + rhat)*c3ri) +
777	<	qzz_j* (cz2*rhatc4 - (two*cz_j*uz_j + rhat)*c3ri));
778	<
779	<	dudux_j += preSw * qxx_j * cx_j * rhatdot2;
780	<	duduy_j += preSw * qyy_j * cy_j * rhatdot2;
781	<	duduz_j += preSw * qzz_j * cz_j * rhatdot2;
782	<	if (i_is_Fluctuating) {
783	<	*(idat.dVdFQ1) += ( *(idat.sw) * vterm ) / q_i;
958	>	// Even if we excluded this pair from direct interactions, we
959	>	// still have the reaction-field-mediated dipole-dipole
960	>	// interaction:
961	>	if (summationMethod_ == esm_REACTION_FIELD && idat.excluded) {
962	>	rfContrib = -pref * preRF_ * 2.0;
963	>	indirect_Pot += rfContrib * DadDb;
964	>	indirect_Ta  += rfContrib * DaxDb;
965	>	indirect_Tb  -= rfContrib * DaxDb;
966		}
967
968		}
969	+
970	+	if (b_is_Quadrupole) {
971	+	pref = pre24_ * *(idat.electroMult);
972	+	DadQb = D_a * Q_b;
973	+	DadQbr = dot(D_a, Qbr);
974	+	DaxQbr = cross(D_a, Qbr);
975	+
976	+	U  -= pref * ((trQb*rdDa + 2.0*DadQbr)*v31 + rdDa*rdQbr*v32);
977	+	F  -= pref * (trQb*D_a + 2.0*DadQb) * v33;
978	+	F  -= pref * (trQb*rdDa*rhat + 2.0*DadQbr*rhat + D_a*rdQbr
979	+	+ 2.0*rdDa*rQb)*v34;
980	+	F  -= pref * (rdDa * rdQbr * rhat * v35);
981	+	Ta += pref * ((-trQb*rxDa + 2.0 * DaxQbr)*v31 - rxDa*rdQbr*v32);
982	+	Tb += pref * ((2.0*cross(DadQb, rhat) - 2.0*DaxQbr)*v31
983	+	- 2.0*rdDa*rxQbr*v32);
984	+	}
985		}
788	–
789	–	if (i_is_Dipole) {
986
987	<	if (j_is_Charge) {
988	<	// variables used by all the methods
989	<	pref =  *(idat.electroMult) * pre12_ * q_j * mu_i;
990	<	preSw =  *(idat.sw)  * pref;
987	>	if (a_is_Quadrupole) {
988	>	if (b_is_Charge) {
989	>	pref = pre14_ * *(idat.electroMult);
990	>	U  += C_b * pref * (v21 * trQa + v22 * rdQar);
991	>	F  += C_b * pref * (trQa * rhat + 2.0 * Qar) * v23;
992	>	F  += C_b * pref * rdQar * rhat * v24;
993	>	Ta += C_b * pref * 2.0 * rxQar * v22;
994
995	<	if (summationMethod_ == esm_REACTION_FIELD) {
995	>	if (b_is_Fluctuating) dUdCb += pref * (v21 * trQa + v22 * rdQar);
996	>	}
997	>	if (b_is_Dipole) {
998	>	pref = pre24_ * *(idat.electroMult);
999	>	DbdQa = D_b * Q_a;
1000	>	DbdQar = dot(D_b, Qar);
1001	>	DbxQar = cross(D_b, Qar);
1002
1003	<	ri2 = riji * riji;
1004	<	ri3 = ri2 * riji;
1003	>	U  += pref * ((trQa*rdDb + 2.0*DbdQar)*v31 + rdDb*rdQar*v32);
1004	>	F  += pref * (trQa*D_b + 2.0*DbdQa) * v33;
1005	>	F  += pref * (trQa*rdDb*rhat + 2.0*DbdQar*rhat + D_b*rdQar
1006	>	+ 2.0*rdDb*rQa)*v34;
1007	>	F  += pref * (rdDb * rdQar * rhat * v35);
1008	>	Ta += pref * ((-2.0*cross(DbdQa, rhat) + 2.0*DbxQar)*v31
1009	>	+ 2.0*rdDb*rxQar*v32);
1010	>	Tb += pref * ((trQa*rxDb - 2.0 * DbxQar)*v31 + rxDb*rdQar*v32);
1011	>	}
1012	>	if (b_is_Quadrupole) {
1013	>	pref = pre44_ * *(idat.electroMult);  // yes
1014	>	QaQb = Q_a * Q_b;
1015	>	trQaQb = QaQb.trace();
1016	>	rQaQb = rhat * QaQb;
1017	>	QaQbr = QaQb * rhat;
1018	>	QaxQb = cross(Q_a, Q_b);
1019	>	rQaQbr = dot(rQa, Qbr);
1020	>	rQaxQbr = cross(rQa, Qbr);
1021	>
1022	>	U  += pref * (trQa * trQb + 2.0 * trQaQb) * v41;
1023	>	U  += pref * (trQa * rdQbr + trQb * rdQar  + 4.0 * rQaQbr) * v42;
1024	>	U  += pref * (rdQar * rdQbr) * v43;
1025
1026	<	vterm = pref * ct_i * ( ri2 - preRF2_ *  *(idat.rij)  );
1027	<	vpair += vterm;
1028	<	epot +=  *(idat.sw)  * vterm;
804	<
805	<	dVdr += preSw * (ri3 * (uz_i - three * ct_i * rhat) - preRF2_ * uz_i);
806	<
807	<	duduz_i += preSw * rhat * (ri2 - preRF2_ *  *(idat.rij) );
1026	>	F  += pref * rhat * (trQa * trQb + 2.0 * trQaQb)*v44;
1027	>	F  += pref * rhat * (trQa * rdQbr + trQb * rdQar + 4.0 * rQaQbr)*v45;
1028	>	F  += pref * rhat * (rdQar * rdQbr)*v46;
1029
1030	<	// Even if we excluded this pair from direct interactions,
1031	<	// we still have the reaction-field-mediated charge-dipole
1032	<	// interaction:
1030	>	F  += pref * 2.0 * (trQb*rQa + trQa*rQb)*v44;
1031	>	F  += pref * 4.0 * (rQaQb + QaQbr)*v44;
1032	>	F  += pref * 2.0 * (rQa*rdQbr + rdQar*rQb)*v45;
1033
1034	<	if (idat.excluded) {
1035	<	indirect_vpair += -pref * ct_i * preRF2_ * *(idat.rij);
1036	<	indirect_Pot += -preSw * ct_i * preRF2_ * *(idat.rij);
1037	<	indirect_dVdr += -preSw * preRF2_ * uz_i;
1038	<	indirect_duduz_i += -preSw * rhat * preRF2_ *  *(idat.rij);
818	<	}
819	<
820	<	} else {
821	<
822	<	// determine inverse r if we are using split dipoles
823	<	if (i_is_SplitDipole) {
824	<	BigR = sqrt( *(idat.r2) + 0.25 * d_i * d_i);
825	<	ri = 1.0 / BigR;
826	<	scale =  *(idat.rij)  * ri;
827	<	} else {
828	<	ri = riji;
829	<	scale = 1.0;
830	<	}
831	<
832	<	sc2 = scale * scale;
833	<
834	<	if (screeningMethod_ == DAMPED) {
835	<	// assemble the damping variables
836	<	//res = erfcSpline_->getValueAndDerivativeAt( *(idat.rij) );
837	<	//erfcVal = res.first;
838	<	//derfcVal = res.second;
839	<	erfcVal = erfc(dampingAlpha_ * *(idat.rij));
840	<	derfcVal = - alphaPi_ * exp(-alpha2_ * *(idat.r2));
841	<	c1 = erfcVal * ri;
842	<	c2 = (-derfcVal + c1) * ri;
843	<	c3 = -2.0 * derfcVal * alpha2_ + 3.0 * c2 * ri;
844	<	} else {
845	<	c1 = ri;
846	<	c2 = c1 * ri;
847	<	c3 = 3.0 * c2 * ri;
848	<	}
849	<
850	<	c2ri = c2 * ri;
851	<
852	<	// calculate the potential
853	<	pot_term = c2 * scale;
854	<	vterm = pref * ct_i * pot_term;
855	<	vpair += vterm;
856	<	epot +=  *(idat.sw)  * vterm;
1034	>	Ta += pref * (- 4.0 * QaxQb * v41);
1035	>	Ta += pref * (- 2.0 * trQb * cross(rQa, rhat)
1036	>	+ 4.0 * cross(rhat, QaQbr)
1037	>	- 4.0 * rQaxQbr) * v42;
1038	>	Ta += pref * 2.0 * cross(rhat,Qar) * rdQbr * v43;
1039
858	–	// calculate derivatives for the forces and torques
859	–	dVdr += preSw * (uz_i * c2ri - ct_i * rhat * sc2 * c3);
860	–	duduz_i += preSw * pot_term * rhat;
861	–	}
1040
1041	<	if (j_is_Fluctuating) {
1042	<	*(idat.dVdFQ2) += ( *(idat.sw) * vterm ) / q_j;
1043	<	}
1041	>	Tb += pref * (+ 4.0 * QaxQb * v41);
1042	>	Tb += pref * (- 2.0 * trQa * cross(rQb, rhat)
1043	>	- 4.0 * cross(rQaQb, rhat)
1044	>	+ 4.0 * rQaxQbr) * v42;
1045	>	// Possible replacement for line 2 above:
1046	>	//             + 4.0 * cross(rhat, QbQar)
1047
1048	<	}
1048	>	Tb += pref * 2.0 * cross(rhat,Qbr) * rdQar * v43;
1049
1050	<	if (j_is_Dipole) {
870	<	// variables used by all methods
871	<	ct_ij = dot(uz_i, uz_j);
872	<
873	<	pref =  *(idat.electroMult) * pre22_ * mu_i * mu_j;
874	<	preSw =  *(idat.sw)  * pref;
875	<
876	<	if (summationMethod_ == esm_REACTION_FIELD) {
877	<	ri2 = riji * riji;
878	<	ri3 = ri2 * riji;
879	<	ri4 = ri2 * ri2;
880	<
881	<	vterm = pref * ( ri3 * (ct_ij - 3.0 * ct_i * ct_j) -
882	<	preRF2_ * ct_ij );
883	<	vpair += vterm;
884	<	epot +=  *(idat.sw)  * vterm;
885	<
886	<	a1 = 5.0 * ct_i * ct_j - ct_ij;
887	<
888	<	dVdr += preSw * three * ri4 * (a1 * rhat - ct_i * uz_j - ct_j * uz_i);
889	<
890	<	duduz_i += preSw * (ri3 * (uz_j - three * ct_j * rhat) - preRF2_*uz_j);
891	<	duduz_j += preSw * (ri3 * (uz_i - three * ct_i * rhat) - preRF2_*uz_i);
892	<
893	<	if (idat.excluded) {
894	<	indirect_vpair +=  - pref * preRF2_ * ct_ij;
895	<	indirect_Pot +=    - preSw * preRF2_ * ct_ij;
896	<	indirect_duduz_i += -preSw * preRF2_ * uz_j;
897	<	indirect_duduz_j += -preSw * preRF2_ * uz_i;
898	<	}
899	<
900	<	} else {
901	<
902	<	if (i_is_SplitDipole) {
903	<	if (j_is_SplitDipole) {
904	<	BigR = sqrt( *(idat.r2) + 0.25 * d_i * d_i + 0.25 * d_j * d_j);
905	<	} else {
906	<	BigR = sqrt( *(idat.r2) + 0.25 * d_i * d_i);
907	<	}
908	<	ri = 1.0 / BigR;
909	<	scale =  *(idat.rij)  * ri;
910	<	} else {
911	<	if (j_is_SplitDipole) {
912	<	BigR = sqrt( *(idat.r2) + 0.25 * d_j * d_j);
913	<	ri = 1.0 / BigR;
914	<	scale =  *(idat.rij)  * ri;
915	<	} else {
916	<	ri = riji;
917	<	scale = 1.0;
918	<	}
919	<	}
920	<	if (screeningMethod_ == DAMPED) {
921	<	// assemble damping variables
922	<	//res = erfcSpline_->getValueAndDerivativeAt( *(idat.rij) );
923	<	//erfcVal = res.first;
924	<	//derfcVal = res.second;
925	<	erfcVal = erfc(dampingAlpha_ * *(idat.rij));
926	<	derfcVal = - alphaPi_ * exp(-alpha2_ * *(idat.r2));
927	<	c1 = erfcVal * ri;
928	<	c2 = (-derfcVal + c1) * ri;
929	<	c3 = -2.0 * derfcVal * alpha2_ + 3.0 * c2 * ri;
930	<	c4 = -4.0 * derfcVal * alpha4_ + 5.0 * c3 * ri * ri;
931	<	} else {
932	<	c1 = ri;
933	<	c2 = c1 * ri;
934	<	c3 = 3.0 * c2 * ri;
935	<	c4 = 5.0 * c3 * ri * ri;
936	<	}
937	<
938	<	// precompute variables for convenience
939	<	sc2 = scale * scale;
940	<	cti3 = ct_i * sc2 * c3;
941	<	ctj3 = ct_j * sc2 * c3;
942	<	ctidotj = ct_i * ct_j * sc2;
943	<	preSwSc = preSw * scale;
944	<	c2ri = c2 * ri;
945	<	c3ri = c3 * ri;
946	<	c4rij = c4 *  *(idat.rij) ;
947	<
948	<	// calculate the potential
949	<	pot_term = (ct_ij * c2ri - ctidotj * c3);
950	<	vterm = pref * pot_term;
951	<	vpair += vterm;
952	<	epot +=  *(idat.sw)  * vterm;
953	<
954	<	// calculate derivatives for the forces and torques
955	<	dVdr += preSwSc * ( ctidotj * rhat * c4rij  -
956	<	(ct_i*uz_j + ct_j*uz_i + ct_ij*rhat) * c3ri);
957	<
958	<	duduz_i += preSw * (uz_j * c2ri - ctj3 * rhat);
959	<	duduz_j += preSw * (uz_i * c2ri - cti3 * rhat);
960	<	}
1050	>	//  cerr << " tsum = " << Ta + Tb - cross(  *(idat.d) , F ) << "\n";
1051		}
1052		}
1053
1054	<	if (i_is_Quadrupole) {
1055	<	if (j_is_Charge) {
1056	<	// precompute some necessary variables
967	<	cx2 = cx_i * cx_i;
968	<	cy2 = cy_i * cy_i;
969	<	cz2 = cz_i * cz_i;
970	<
971	<	pref =  *(idat.electroMult) * pre14_ * q_j * one_third_;
972	<
973	<	if (screeningMethod_ == DAMPED) {
974	<	// assemble the damping variables
975	<	//res = erfcSpline_->getValueAndDerivativeAt( *(idat.rij) );
976	<	//erfcVal = res.first;
977	<	//derfcVal = res.second;
978	<	erfcVal = erfc(dampingAlpha_ * *(idat.rij));
979	<	derfcVal = - alphaPi_ * exp(-alpha2_ * *(idat.r2));
980	<	c1 = erfcVal * riji;
981	<	c2 = (-derfcVal + c1) * riji;
982	<	c3 = -2.0 * derfcVal * alpha2_ + 3.0 * c2 * riji;
983	<	c4 = -4.0 * derfcVal * alpha4_ + 5.0 * c3 * riji * riji;
984	<	} else {
985	<	c1 = riji;
986	<	c2 = c1 * riji;
987	<	c3 = 3.0 * c2 * riji;
988	<	c4 = 5.0 * c3 * riji * riji;
989	<	}
990	<
991	<	// precompute some variables for convenience
992	<	preSw =  *(idat.sw)  * pref;
993	<	c2ri = c2 * riji;
994	<	c3ri = c3 * riji;
995	<	c4rij = c4 *  *(idat.rij) ;
996	<	rhatdot2 = two * rhat * c3;
997	<	rhatc4 = rhat * c4rij;
998	<
999	<	// calculate the potential
1000	<	pot_term = ( qxx_i * (cx2 * c3 - c2ri) +
1001	<	qyy_i * (cy2 * c3 - c2ri) +
1002	<	qzz_i * (cz2 * c3 - c2ri) );
1003	<
1004	<	vterm = pref * pot_term;
1005	<	vpair += vterm;
1006	<	epot +=  *(idat.sw)  * vterm;
1007	<
1008	<	// calculate the derivatives for the forces and torques
1009	<
1010	<	dVdr += -preSw * (qxx_i* (cx2*rhatc4 - (two*cx_i*ux_i + rhat)*c3ri) +
1011	<	qyy_i* (cy2*rhatc4 - (two*cy_i*uy_i + rhat)*c3ri) +
1012	<	qzz_i* (cz2*rhatc4 - (two*cz_i*uz_i + rhat)*c3ri));
1013	<
1014	<	dudux_i += preSw * qxx_i * cx_i *  rhatdot2;
1015	<	duduy_i += preSw * qyy_i * cy_i *  rhatdot2;
1016	<	duduz_i += preSw * qzz_i * cz_i *  rhatdot2;
1017	<
1018	<	if (j_is_Fluctuating) {
1019	<	*(idat.dVdFQ2) += ( *(idat.sw) * vterm ) / q_j;
1020	<	}
1021	<
1022	<	}
1054	>	if (idat.doElectricField) {
1055	>	*(idat.eField1) += Ea * *(idat.electroMult);
1056	>	*(idat.eField2) += Eb * *(idat.electroMult);
1057		}
1058
1059	+	if (a_is_Fluctuating) *(idat.dVdFQ1) += dUdCa * *(idat.sw);
1060	+	if (b_is_Fluctuating) *(idat.dVdFQ2) += dUdCb * *(idat.sw);
1061
1062		if (!idat.excluded) {
1027	–	*(idat.vpair) += vpair;
1028	–	(*(idat.pot))[ELECTROSTATIC_FAMILY] += epot;
1029	–	*(idat.f1) += dVdr;
1063
1064	<	if (i_is_Dipole || i_is_Quadrupole)
1065	<	*(idat.t1) -= cross(uz_i, duduz_i);
1066	<	if (i_is_Quadrupole) {
1034	<	*(idat.t1) -= cross(ux_i, dudux_i);
1035	<	*(idat.t1) -= cross(uy_i, duduy_i);
1036	<	}
1064	>	*(idat.vpair) += U;
1065	>	(*(idat.pot))[ELECTROSTATIC_FAMILY] += U * *(idat.sw);
1066	>	*(idat.f1) += F * *(idat.sw);
1067
1068	<	if (j_is_Dipole || j_is_Quadrupole)
1069	<	*(idat.t2) -= cross(uz_j, duduz_j);
1040	<	if (j_is_Quadrupole) {
1041	<	*(idat.t2) -= cross(uz_j, dudux_j);
1042	<	*(idat.t2) -= cross(uz_j, duduy_j);
1043	<	}
1068	>	if (a_is_Dipole || a_is_Quadrupole)
1069	>	*(idat.t1) += Ta * *(idat.sw);
1070
1071	+	if (b_is_Dipole || b_is_Quadrupole)
1072	+	*(idat.t2) += Tb * *(idat.sw);
1073	+
1074		} else {
1075
1076		// only accumulate the forces and torques resulting from the
1077		// indirect reaction field terms.
1078
1079	<	*(idat.vpair) += indirect_vpair;
1080	<	(*(idat.pot))[ELECTROSTATIC_FAMILY] += indirect_Pot;
1081	<	*(idat.f1) += indirect_dVdr;
1079	>	*(idat.vpair) += indirect_Pot;
1080	>	(*(idat.excludedPot))[ELECTROSTATIC_FAMILY] +=  excluded_Pot;
1081	>	(*(idat.pot))[ELECTROSTATIC_FAMILY] += *(idat.sw) * indirect_Pot;
1082	>	*(idat.f1) += *(idat.sw) * indirect_F;
1083
1084	<	if (i_is_Dipole)
1085	<	*(idat.t1) -= cross(uz_i, indirect_duduz_i);
1086	<	if (j_is_Dipole)
1087	<	*(idat.t2) -= cross(uz_j, indirect_duduz_j);
1084	>	if (a_is_Dipole || a_is_Quadrupole)
1085	>	*(idat.t1) += *(idat.sw) * indirect_Ta;
1086	>
1087	>	if (b_is_Dipole || b_is_Quadrupole)
1088	>	*(idat.t2) += *(idat.sw) * indirect_Tb;
1089		}
1059	–
1090		return;
1091		}
1092
1093		void Electrostatic::calcSelfCorrection(SelfData &sdat) {
1094	<	RealType mu1, preVal, chg1, self;
1065	<
1094	>
1095		if (!initialized_) initialize();
1096
1097		ElectrostaticAtomData data = ElectrostaticMap[sdat.atype];
1098	<
1098	>
1099		// logicals
1100		bool i_is_Charge = data.is_Charge;
1101		bool i_is_Dipole = data.is_Dipole;
1102	+	bool i_is_Fluctuating = data.is_Fluctuating;
1103	+	RealType C_a = data.fixedCharge;
1104	+	RealType self, preVal, DadDa;
1105	+
1106	+	if (i_is_Fluctuating) {
1107	+	C_a += *(sdat.flucQ);
1108	+	// dVdFQ is really a force, so this is negative the derivative
1109	+	*(sdat.dVdFQ) -=  *(sdat.flucQ) * data.hardness + data.electronegativity;
1110	+	(*(sdat.excludedPot))[ELECTROSTATIC_FAMILY] += (*sdat.flucQ) *
1111	+	(*(sdat.flucQ) * data.hardness * 0.5 + data.electronegativity);
1112	+	}
1113
1114	<	if (summationMethod_ == esm_REACTION_FIELD) {
1115	<	if (i_is_Dipole) {
1116	<	mu1 = data.dipole_moment;
1117	<	preVal = pre22_ * preRF2_ * mu1 * mu1;
1118	<	(*(sdat.pot))[ELECTROSTATIC_FAMILY] -= 0.5 * preVal;
1119	<
1120	<	// The self-correction term adds into the reaction field vector
1121	<	Vector3d uz_i = sdat.eFrame->getColumn(2);
1122	<	Vector3d ei = preVal * uz_i;
1114	>	switch (summationMethod_) {
1115	>	case esm_REACTION_FIELD:
1116	>
1117	>	if (i_is_Charge) {
1118	>	// Self potential [see Wang and Hermans, "Reaction Field
1119	>	// Molecular Dynamics Simulation with Friedman’s Image Charge
1120	>	// Method," J. Phys. Chem. 99, 12001-12007 (1995).]
1121	>	preVal = pre11_ * preRF_ * C_a * C_a;
1122	>	(*(sdat.pot))[ELECTROSTATIC_FAMILY] -= 0.5 * preVal / cutoffRadius_;
1123	>	}
1124
1125	<	// This looks very wrong.  A vector crossed with itself is zero.
1126	<	*(sdat.t) -= cross(uz_i, ei);
1125	>	if (i_is_Dipole) {
1126	>	DadDa = data.dipole.lengthSquare();
1127	>	(*(sdat.pot))[ELECTROSTATIC_FAMILY] -= pre22_ * preRF_ * DadDa;
1128		}
1129	<	} else if (summationMethod_ == esm_SHIFTED_FORCE || summationMethod_ == esm_SHIFTED_POTENTIAL) {
1129	>
1130	>	break;
1131	>
1132	>	case esm_SHIFTED_FORCE:
1133	>	case esm_SHIFTED_POTENTIAL:
1134		if (i_is_Charge) {
1135	<	chg1 = data.fixedCharge;
1090	<	if (screeningMethod_ == DAMPED) {
1091	<	self = - 0.5 * (c1c_ + alphaPi_) * chg1 * (chg1 + *(sdat.skippedCharge)) * pre11_;
1092	<	} else {
1093	<	self = - 0.5 * rcuti_ * chg1 * (chg1 +  *(sdat.skippedCharge)) * pre11_;
1094	<	}
1135	>	self = -0.5 * selfMult_ * C_a * (C_a + *(sdat.skippedCharge)) * pre11_;
1136		(*(sdat.pot))[ELECTROSTATIC_FAMILY] += self;
1137		}
1138	+	break;
1139	+	default:
1140	+	break;
1141		}
1142		}
1143	<
1143	>
1144		RealType Electrostatic::getSuggestedCutoffRadius(pair<AtomType*, AtomType*> atypes) {
1145		// This seems to work moderately well as a default.  There's no
1146		// inherent scale for 1/r interactions that we can standardize.

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