QMCPACK
test_ion_derivs.cpp
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1 //////////////////////////////////////////////////////////////////////////////////////
2 // This file is distributed under the University of Illinois/NCSA Open Source License.
3 // See LICENSE file in top directory for details.
4 //
5 // Copyright (c) 2019 QMCPACK developers.
6 //
7 // File developed by: Raymond Clay, rclay@sandia.gov, Sandia National Laboratories
8 //
9 // File created by: Raymond Clay, rclay@sandia.gov, Sandia National Laboratories
10 //////////////////////////////////////////////////////////////////////////////////////
11 
12 
13 #include "catch.hpp"
14 
15 #include "type_traits/template_types.hpp"
16 #include "type_traits/ConvertToReal.h"
17 #include "QMCHamiltonians/QMCHamiltonian.h"
18 #include "Particle/tests/MinimalParticlePool.h"
19 #include "QMCWaveFunctions/tests/MinimalWaveFunctionPool.h"
20 #include "QMCHamiltonians/tests/MinimalHamiltonianPool.h"
21 #include "ParticleIO/XMLParticleIO.h"
22 #include "Utilities/RandomGenerator.h"
23 #include "Utilities/RuntimeOptions.h"
24 #include "QMCWaveFunctions/TWFFastDerivWrapper.h"
25 #include "QMCHamiltonians/CoulombPBCAB.h"
26 #include "LongRange/EwaldHandler3D.h"
27 
28 namespace qmcplusplus
29 {
30 void create_CN_particlesets(ParticleSet& elec, ParticleSet& ions)
31 {
32  const char* particles = R"(<tmp>
33  <particleset name="ion0" size="2">
34  <group name="C">
35  <parameter name="charge">4</parameter>
36  <parameter name="valence">2</parameter>
37  <parameter name="atomicnumber">6</parameter>
38  </group>
39  <group name="N">
40  <parameter name="charge">5</parameter>
41  <parameter name="valence">3</parameter>
42  <parameter name="atomicnumber">7</parameter>
43  </group>
44  <attrib name="position" datatype="posArray">
45  0.0000000000e+00 0.0000000000e+00 0.0000000000e+00
46  0.0000000000e+00 0.0000000000e+00 2.0786985865e+00
47 </attrib>
48  <attrib name="ionid" datatype="stringArray">
49  C N
50 </attrib>
51  </particleset>
52  <particleset name="e">
53  <group name="u" size="5">
54  <parameter name="charge">-1</parameter>
55  <attrib name="position" datatype="posArray">
56 -0.55936725 -0.26942464 0.14459603
57 0.19146719 1.40287983 0.63931251
58 1.14805915 -0.52057335 3.49621107
59 0.28293870 -0.10273952 0.01707021
60 0.60626935 -0.25538121 1.75750740
61 </attrib>
62  </group>
63  <group name="d" size="4">
64  <parameter name="charge">-1</parameter>
65  <attrib name="position" datatype="posArray">
66 -0.47405939 0.59523171 -0.59778601
67 0.03150661 -0.27343474 0.56279442
68 -1.32648025 0.00970226 2.26944242
69 2.42944286 0.64884151 1.87505288
70 </attrib>
71  </group>
72  </particleset>
73  </tmp>)";
74 
75  Libxml2Document doc;
76  bool okay = doc.parseFromString(particles);
77  REQUIRE(okay);
78 
79  xmlNodePtr root = doc.getRoot();
80  xmlNodePtr part1 = xmlFirstElementChild(root);
81  xmlNodePtr part2 = xmlNextElementSibling(part1);
82 
83  XMLParticleParser parse_ions(ions);
84  parse_ions.readXML(part1);
85 
86  XMLParticleParser parse_electrons(elec);
87  parse_electrons.readXML(part2);
88  ions.addTable(ions);
89  elec.addTable(ions);
90  elec.addTable(elec);
91  elec.update();
92  ions.update();
93 }
94 
95 void create_C_pbc_particlesets(ParticleSet& elec, ParticleSet& ions)
96 {
97  ions.setName("ion0");
98  ions.create({2});
99  ions.R[0] = {0.1, 0.1, 0.1};
100  ions.R[1] = {1.6865805750, 1.6865805750, 1.6865805750};
101  ions.R[0][0] += -1e-5;
102  SpeciesSet& ion_species = ions.getSpeciesSet();
103  int pIdx = ion_species.addSpecies("C");
104  int pChargeIdx = ion_species.addAttribute("charge");
105  int iatnumber = ion_species.addAttribute("atomic_number");
106  ion_species(pChargeIdx, pIdx) = 4;
107  ion_species(iatnumber, pIdx) = 6;
108 
109  elec.setName("e");
110  elec.create({4, 4});
111  elec.R[0] = {3.6006741306e+00, 1.0104445324e+00, 3.9141099719e+00};
112  elec.R[1] = {2.6451694427e+00, 3.4448681473e+00, 5.8351296103e+00};
113  elec.R[2] = {2.5458446692e+00, 4.5219372791e+00, 4.4785209995e+00};
114  elec.R[3] = {2.8301650128e+00, 1.5351128324e+00, 1.5004137310e+00};
115  elec.R[4] = {5.6422291182e+00, 2.9968904592e+00, 3.3039907052e+00};
116  elec.R[5] = {2.6062992989e+00, 4.0493925313e-01, 2.5900053291e+00};
117  elec.R[6] = {8.1001577415e-01, 9.7303865512e-01, 1.3901383112e+00};
118  elec.R[7] = {1.6343332400e+00, 6.1895704609e-01, 1.2145253306e+00};
119 
120  SpeciesSet& tspecies = elec.getSpeciesSet();
121  int upIdx = tspecies.addSpecies("u");
122  int dnIdx = tspecies.addSpecies("d");
123  int chargeIdx = tspecies.addAttribute("charge");
124  int massIdx = tspecies.addAttribute("mass");
125  tspecies(chargeIdx, upIdx) = -1;
126  tspecies(massIdx, upIdx) = 1.0;
127  tspecies(chargeIdx, dnIdx) = -1;
128  tspecies(massIdx, dnIdx) = 1.0;
129 
130 
131  ions.resetGroups();
132  elec.resetGroups();
133  ions.createSK();
134  elec.createSK();
135  elec.addTable(elec);
136  elec.addTable(ions);
137  elec.update();
138 }
139 
140 //Takes a HamiltonianFactory and handles the XML I/O to get a QMCHamiltonian pointer. For CN molecule with pseudopotentials.
141 QMCHamiltonian& create_CN_Hamiltonian(HamiltonianFactory& hf)
142 {
143  //Incantation to build hamiltonian
144  const char* hamiltonian_xml = R"(<hamiltonian name="h0" type="generic" target="e">
145  <pairpot type="coulomb" name="ElecElec" source="e" target="e"/>
146  <pairpot type="coulomb" name="IonIon" source="ion0" target="ion0"/>
147  <pairpot name="PseudoPot" type="pseudo" source="ion0" wavefunction="psi0" format="xml" algorithm="non-batched">
148  <pseudo elementType="C" href="C.ccECP.xml"/>
149  <pseudo elementType="N" href="N.ccECP.xml"/>
150  </pairpot>
151  </hamiltonian>)";
152 
153  Libxml2Document doc;
154  bool okay = doc.parseFromString(hamiltonian_xml);
155  REQUIRE(okay);
156 
157  xmlNodePtr root = doc.getRoot();
158  hf.put(root);
159 
160  return *hf.getH();
161 }
162 
163 TEST_CASE("Eloc_Derivatives:slater_noj", "[hamiltonian]")
164 {
165  app_log() << "====Ion Derivative Test: Single Slater No Jastrow====\n";
166  using RealType = QMCTraits::RealType;
167 
168  Communicate* c = OHMMS::Controller;
169 
170  const SimulationCell simulation_cell;
171  auto ions_ptr = std::make_unique<ParticleSet>(simulation_cell);
172  auto elec_ptr = std::make_unique<ParticleSet>(simulation_cell);
173  auto &ions(*ions_ptr), elec(*elec_ptr);
174 
175  create_CN_particlesets(elec, ions);
176 
177  int Nions = ions.getTotalNum();
178  int Nelec = elec.getTotalNum();
179 
180  HamiltonianFactory::PSetMap particle_set_map;
181  particle_set_map.emplace("e", std::move(elec_ptr));
182  particle_set_map.emplace("ion0", std::move(ions_ptr));
183 
184  WaveFunctionFactory wff(elec, particle_set_map, c);
185 
186  Libxml2Document wfdoc;
187  bool wfokay = wfdoc.parse("cn.wfnoj.xml");
188  REQUIRE(wfokay);
189 
190  RuntimeOptions runtime_options;
191  xmlNodePtr wfroot = wfdoc.getRoot();
192  HamiltonianFactory::PsiPoolType psi_map;
193  psi_map.emplace("psi0", wff.buildTWF(wfroot, runtime_options));
194 
195  TrialWaveFunction* psi = psi_map["psi0"].get();
196  REQUIRE(psi != nullptr);
197 
198  HamiltonianFactory hf("h0", elec, particle_set_map, psi_map, c);
199 
200  //Output of WFTester Eloc test for this ion/electron configuration.
201  //Logpsi: (-1.4233853149e+01,0.0000000000e+00)
202  //HamTest Total -1.617071104264908143e+01
203  //HamTest Kinetic 9.182193792758450712e+00
204  //HamTest ElecElec 1.901556057075800865e+01
205  //HamTest IonIon 9.621404531608845900e+00
206  //HamTest LocalECP -6.783942829945100073e+01
207  //HamTest NonLocalECP 1.384955836167661225e+01
208 
209 
210  RealType logpsi = psi->evaluateLog(elec);
211  CHECK(logpsi == Approx(-14.233853149));
212 
213  QMCHamiltonian& ham = create_CN_Hamiltonian(hf);
214  RealType eloc = ham.evaluateDeterministic(elec);
215  enum observ_id
216  {
217  KINETIC = 0,
218  LOCALECP,
219  NONLOCALECP,
220  ELECELEC,
221  IONION
222  };
223  CHECK(eloc == Approx(-1.6170527168e+01));
224  CHECK(ham.getObservable(ELECELEC) == Approx(1.9015560571e+01));
225  CHECK(ham.getObservable(IONION) == Approx(9.6214045316e+00));
226  CHECK(ham.getObservable(LOCALECP) == Approx(-6.7839428299e+01));
227  CHECK(ham.getObservable(KINETIC) == Approx(9.1821937928e+00));
228  CHECK(ham.getObservable(NONLOCALECP) == Approx(1.3849558361e+01));
229 
230  for (int i = 0; i < ham.sizeOfObservables(); i++)
231  app_log() << " HamTest " << ham.getObservableName(i) << " " << ham.getObservable(i) << std::endl;
232 
233  //Now for the derivative tests
234  ParticleSet::ParticleGradient wfgradraw;
235  ParticleSet::ParticlePos hf_term;
236  ParticleSet::ParticlePos pulay_term;
237  ParticleSet::ParticlePos wf_grad;
238 
239  wfgradraw.resize(Nions);
240  wf_grad.resize(Nions);
241  hf_term.resize(Nions);
242  pulay_term.resize(Nions);
243 
244  wfgradraw[0] = psi->evalGradSource(elec, ions, 0); //On the C atom.
245  wfgradraw[1] = psi->evalGradSource(elec, ions, 1); //On the N atom.
246 
247  convertToReal(wfgradraw[0], wf_grad[0]);
248  convertToReal(wfgradraw[1], wf_grad[1]);
249 
250  //Reference from finite differences on this configuration.
251  CHECK(wf_grad[0][0] == Approx(-1.9044650674260308));
252  CHECK(wf_grad[0][1] == Approx(2.1257764985627148));
253  CHECK(wf_grad[0][2] == Approx(7.0556319963444016));
254  CHECK(wf_grad[1][0] == Approx(1.4233346821157509));
255  CHECK(wf_grad[1][1] == Approx(-0.1446706081154048));
256  CHECK(wf_grad[1][2] == Approx(0.1440176276013005));
257 
258  //Kinetic Force
259  hf_term = 0.0;
260  pulay_term = 0.0;
261  (ham.getHamiltonian(KINETIC))->evaluateWithIonDerivsDeterministic(elec, ions, *psi, hf_term, pulay_term);
262 #if defined(MIXED_PRECISION)
263  CHECK(hf_term[0][0] + pulay_term[0][0] == Approx(1.0852823603357820).epsilon(1e-4));
264  CHECK(hf_term[0][1] + pulay_term[0][1] == Approx(24.2154119471038562).epsilon(1e-4));
265  CHECK(hf_term[0][2] + pulay_term[0][2] == Approx(111.8849364775797852).epsilon(1e-4));
266  CHECK(hf_term[1][0] + pulay_term[1][0] == Approx(2.1572063443997536).epsilon(1e-4));
267  CHECK(hf_term[1][1] + pulay_term[1][1] == Approx(-3.3743242489947529).epsilon(1e-4));
268  CHECK(hf_term[1][2] + pulay_term[1][2] == Approx(7.5625192454964454).epsilon(1e-4));
269 #else
270  CHECK(hf_term[0][0] + pulay_term[0][0] == Approx(1.0852823603357820));
271  CHECK(hf_term[0][1] + pulay_term[0][1] == Approx(24.2154119471038562));
272  CHECK(hf_term[0][2] + pulay_term[0][2] == Approx(111.8849364775797852));
273  CHECK(hf_term[1][0] + pulay_term[1][0] == Approx(2.1572063443997536));
274  CHECK(hf_term[1][1] + pulay_term[1][1] == Approx(-3.3743242489947529));
275  CHECK(hf_term[1][2] + pulay_term[1][2] == Approx(7.5625192454964454));
276 #endif
277  //NLPP Force
278  hf_term = 0.0;
279  pulay_term = 0.0;
280  double val =
281  (ham.getHamiltonian(NONLOCALECP))->evaluateWithIonDerivsDeterministic(elec, ions, *psi, hf_term, pulay_term);
282 
283 //MP fails the first REQUIRE with 24.22544. Just bypass the checks in those builds.
284 #if defined(MIXED_PRECISION)
285  CHECK(hf_term[0][0] + pulay_term[0][0] == Approx(24.2239540340527491).epsilon(2e-4));
286  CHECK(hf_term[0][1] + pulay_term[0][1] == Approx(-41.9981344310649263).epsilon(2e-4));
287  CHECK(hf_term[0][2] + pulay_term[0][2] == Approx(-98.9123955744908159).epsilon(2e-4));
288  CHECK(hf_term[1][0] + pulay_term[1][0] == Approx(2.5105943834091704).epsilon(2e-4));
289  CHECK(hf_term[1][1] + pulay_term[1][1] == Approx(1.1345766918857692).epsilon(2e-4));
290  CHECK(hf_term[1][2] + pulay_term[1][2] == Approx(-5.2293234395150989).epsilon(2e-4));
291 #else
292  CHECK(hf_term[0][0] + pulay_term[0][0] == Approx(24.2239540340527491));
293  CHECK(hf_term[0][1] + pulay_term[0][1] == Approx(-41.9981344310649263));
294  CHECK(hf_term[0][2] + pulay_term[0][2] == Approx(-98.9123955744908159));
295  CHECK(hf_term[1][0] + pulay_term[1][0] == Approx(2.5105943834091704));
296  CHECK(hf_term[1][1] + pulay_term[1][1] == Approx(1.1345766918857692));
297  CHECK(hf_term[1][2] + pulay_term[1][2] == Approx(-5.2293234395150989));
298 #endif
299 
300  //End of deterministic tests. Let's call evaluateIonDerivs and evaluateIonDerivsDeterministic at the
301  //QMCHamiltonian level to make sure there are no crashes.
302 
303  hf_term = 0.0;
304  pulay_term = 0.0;
305  wf_grad = 0.0;
306  ham.evaluateIonDerivsDeterministic(elec, ions, *psi, hf_term, pulay_term, wf_grad);
307 
308  CHECK(dot(hf_term[0], hf_term[0]) != Approx(0));
309  CHECK(dot(pulay_term[0], pulay_term[0]) != Approx(0));
310  CHECK(dot(wf_grad[0], wf_grad[0]) != Approx(0));
311 
312  CHECK(dot(hf_term[1], hf_term[1]) != Approx(0));
313  CHECK(dot(pulay_term[1], pulay_term[1]) != Approx(0));
314  CHECK(dot(wf_grad[1], wf_grad[1]) != Approx(0));
315 
316  hf_term = 0.0;
317  pulay_term = 0.0;
318  wf_grad = 0.0;
319  RandomGenerator myrng;
320  ham.setRandomGenerator(&myrng);
321  ham.evaluateIonDerivs(elec, ions, *psi, hf_term, pulay_term, wf_grad);
322 
323  CHECK(dot(hf_term[0], hf_term[0]) != Approx(0));
324  CHECK(dot(pulay_term[0], pulay_term[0]) != Approx(0));
325  CHECK(dot(wf_grad[0], wf_grad[0]) != Approx(0));
326 
327  CHECK(dot(hf_term[1], hf_term[1]) != Approx(0));
328  CHECK(dot(pulay_term[1], pulay_term[1]) != Approx(0));
329  CHECK(dot(wf_grad[1], wf_grad[1]) != Approx(0));
330 }
331 
332 TEST_CASE("Eloc_Derivatives:slater_wj", "[hamiltonian]")
333 {
334  app_log() << "====Ion Derivative Test: Single Slater+Jastrow====\n";
335  using RealType = QMCTraits::RealType;
336 
337  Communicate* c = OHMMS::Controller;
338 
339  const SimulationCell simulation_cell;
340  auto ions_ptr = std::make_unique<ParticleSet>(simulation_cell);
341  auto elec_ptr = std::make_unique<ParticleSet>(simulation_cell);
342  auto &ions(*ions_ptr), elec(*elec_ptr);
343 
344  create_CN_particlesets(elec, ions);
345 
346  int Nions = ions.getTotalNum();
347  int Nelec = elec.getTotalNum();
348 
349  HamiltonianFactory::PSetMap particle_set_map;
350  particle_set_map.emplace("e", std::move(elec_ptr));
351  particle_set_map.emplace("ion0", std::move(ions_ptr));
352 
353  WaveFunctionFactory wff(elec, particle_set_map, c);
354 
355  Libxml2Document wfdoc;
356  bool wfokay = wfdoc.parse("cn.wfj.xml");
357  REQUIRE(wfokay);
358 
359  RuntimeOptions runtime_options;
360  xmlNodePtr wfroot = wfdoc.getRoot();
361  HamiltonianFactory::PsiPoolType psi_map;
362  psi_map.emplace("psi0", wff.buildTWF(wfroot, runtime_options));
363 
364  TrialWaveFunction* psi = psi_map["psi0"].get();
365  REQUIRE(psi != nullptr);
366 
367  HamiltonianFactory hf("h0", elec, particle_set_map, psi_map, c);
368 
369  //Output of WFTester Eloc test for this ion/electron configuration.
370  // Logpsi: (-8.945509461103977600e+00,0.000000000000000000e+00)
371  // HamTest Total -1.779268125690864721e+01
372  // HamTest Kinetic 7.673240415372170276e+00
373  // HamTest ElecElec 1.901556057075800865e+01
374  // HamTest IonIon 9.621404531608845900e+00
375  // HamTest LocalECP -6.783942829945100073e+01
376  // HamTest NonLocalECP 1.373654152480333224e+01
377 
378  RealType logpsi = psi->evaluateLog(elec);
379  CHECK(logpsi == Approx(-8.9455094611e+00));
380 
381  QMCHamiltonian& ham = create_CN_Hamiltonian(hf);
382 
383  RealType eloc = ham.evaluateDeterministic(elec);
384  enum observ_id
385  {
386  KINETIC = 0,
387  LOCALECP,
388  NONLOCALECP,
389  ELECELEC,
390  IONION
391  };
392  CHECK(eloc == Approx(-1.77926812569e+01));
393  CHECK(ham.getObservable(ELECELEC) == Approx(1.9015560571e+01));
394  CHECK(ham.getObservable(IONION) == Approx(9.6214045316e+00));
395  CHECK(ham.getObservable(LOCALECP) == Approx(-6.7839428299e+01));
396  CHECK(ham.getObservable(KINETIC) == Approx(7.6732404154e+00));
397  CHECK(ham.getObservable(NONLOCALECP) == Approx(1.37365415248e+01));
398 
399  for (int i = 0; i < ham.sizeOfObservables(); i++)
400  app_log() << " HamTest " << ham.getObservableName(i) << " " << ham.getObservable(i) << std::endl;
401 
402  //Now for the derivative tests
403  ParticleSet::ParticleGradient wfgradraw;
404  ParticleSet::ParticlePos hf_term;
405  ParticleSet::ParticlePos pulay_term;
406  ParticleSet::ParticlePos wf_grad;
407 
408  wfgradraw.resize(Nions);
409  wf_grad.resize(Nions);
410  hf_term.resize(Nions);
411  pulay_term.resize(Nions);
412 
413  wfgradraw[0] = psi->evalGradSource(elec, ions, 0); //On the C atom.
414  wfgradraw[1] = psi->evalGradSource(elec, ions, 1); //On the N atom.
415 
416  convertToReal(wfgradraw[0], wf_grad[0]);
417  convertToReal(wfgradraw[1], wf_grad[1]);
418 
419  //Reference from finite differences on this configuration.
420  CHECK(wf_grad[0][0] == Approx(-1.8996878390353797));
421  CHECK(wf_grad[0][1] == Approx(2.3247646590007776));
422  CHECK(wf_grad[0][2] == Approx(7.9587196049502031));
423  CHECK(wf_grad[1][0] == Approx(1.8093817104158914));
424  CHECK(wf_grad[1][1] == Approx(-0.0966225639942308));
425  CHECK(wf_grad[1][2] == Approx(-1.5197874544625731));
426 
427  //Kinetic Force
428  hf_term = 0.0;
429  pulay_term = 0.0;
430  (ham.getHamiltonian(KINETIC))->evaluateWithIonDerivsDeterministic(elec, ions, *psi, hf_term, pulay_term);
431 #if defined(MIXED_PRECISION)
432  CHECK(hf_term[0][0] + pulay_term[0][0] == Approx(-3.3359153349010735).epsilon(1e-4));
433  CHECK(hf_term[0][1] + pulay_term[0][1] == Approx(30.0487085581835309).epsilon(1e-4));
434  CHECK(hf_term[0][2] + pulay_term[0][2] == Approx(126.5885230360197369).epsilon(1e-4));
435  CHECK(hf_term[1][0] + pulay_term[1][0] == Approx(2.7271604366774223).epsilon(1e-4));
436  CHECK(hf_term[1][1] + pulay_term[1][1] == Approx(-3.5321234918228579).epsilon(1e-4));
437  CHECK(hf_term[1][2] + pulay_term[1][2] == Approx(5.8844148870917925).epsilon(1e-4));
438 #else
439  CHECK(hf_term[0][0] + pulay_term[0][0] == Approx(-3.3359153349010735));
440  CHECK(hf_term[0][1] + pulay_term[0][1] == Approx(30.0487085581835309));
441  CHECK(hf_term[0][2] + pulay_term[0][2] == Approx(126.5885230360197369));
442  CHECK(hf_term[1][0] + pulay_term[1][0] == Approx(2.7271604366774223));
443  CHECK(hf_term[1][1] + pulay_term[1][1] == Approx(-3.5321234918228579));
444  CHECK(hf_term[1][2] + pulay_term[1][2] == Approx(5.8844148870917925));
445 #endif
446  //NLPP Force
447  hf_term = 0.0;
448  pulay_term = 0.0;
449  double val =
450  (ham.getHamiltonian(NONLOCALECP))->evaluateWithIonDerivsDeterministic(elec, ions, *psi, hf_term, pulay_term);
451 //MP fails the first REQUIRE with 27.15313. Just bypass the checks in those builds.
452 #if defined(MIXED_PRECISION)
453  CHECK(hf_term[0][0] + pulay_term[0][0] == Approx(27.1517161490208956).epsilon(2e-4));
454  CHECK(hf_term[0][1] + pulay_term[0][1] == Approx(-42.8268964286715459).epsilon(2e-4));
455  CHECK(hf_term[0][2] + pulay_term[0][2] == Approx(-101.5046844660360961).epsilon(2e-4));
456  CHECK(hf_term[1][0] + pulay_term[1][0] == Approx(2.2255825024686260).epsilon(2e-4));
457  CHECK(hf_term[1][1] + pulay_term[1][1] == Approx(1.1362118534918864).epsilon(2e-4));
458  CHECK(hf_term[1][2] + pulay_term[1][2] == Approx(-4.5825638607333019).epsilon(2e-4));
459 #else
460  CHECK(hf_term[0][0] + pulay_term[0][0] == Approx(27.1517161490208956));
461  CHECK(hf_term[0][1] + pulay_term[0][1] == Approx(-42.8268964286715459));
462  CHECK(hf_term[0][2] + pulay_term[0][2] == Approx(-101.5046844660360961));
463  CHECK(hf_term[1][0] + pulay_term[1][0] == Approx(2.2255825024686260));
464  CHECK(hf_term[1][1] + pulay_term[1][1] == Approx(1.1362118534918864));
465  CHECK(hf_term[1][2] + pulay_term[1][2] == Approx(-4.5825638607333019));
466 #endif
467 
468  //End of deterministic tests. Let's call evaluateIonDerivs and evaluateIonDerivsDeterministic at the
469  //QMCHamiltonian level to make sure there are no crashes.
470 
471  hf_term = 0.0;
472  pulay_term = 0.0;
473  wf_grad = 0.0;
474  ham.evaluateIonDerivsDeterministic(elec, ions, *psi, hf_term, pulay_term, wf_grad);
475 
476  CHECK(dot(hf_term[0], hf_term[0]) != Approx(0));
477  CHECK(dot(pulay_term[0], pulay_term[0]) != Approx(0));
478  CHECK(dot(wf_grad[0], wf_grad[0]) != Approx(0));
479 
480  CHECK(dot(hf_term[1], hf_term[1]) != Approx(0));
481  CHECK(dot(pulay_term[1], pulay_term[1]) != Approx(0));
482  CHECK(dot(wf_grad[1], wf_grad[1]) != Approx(0));
483 
484  hf_term = 0.0;
485  pulay_term = 0.0;
486  wf_grad = 0.0;
487  RandomGenerator myrng;
488  ham.setRandomGenerator(&myrng);
489  ham.evaluateIonDerivs(elec, ions, *psi, hf_term, pulay_term, wf_grad);
490 
491  CHECK(dot(hf_term[0], hf_term[0]) != Approx(0));
492  CHECK(dot(pulay_term[0], pulay_term[0]) != Approx(0));
493  CHECK(dot(wf_grad[0], wf_grad[0]) != Approx(0));
494 
495  CHECK(dot(hf_term[1], hf_term[1]) != Approx(0));
496  CHECK(dot(pulay_term[1], pulay_term[1]) != Approx(0));
497  CHECK(dot(wf_grad[1], wf_grad[1]) != Approx(0));
498 }
499 
500 TEST_CASE("Eloc_Derivatives:multislater_noj", "[hamiltonian]")
501 {
502  app_log() << "====Ion Derivative Test: Multislater No Jastrow====\n";
503  using RealType = QMCTraits::RealType;
504 
505  Communicate* c = OHMMS::Controller;
506 
507  const SimulationCell simulation_cell;
508  auto ions_ptr = std::make_unique<ParticleSet>(simulation_cell);
509  auto elec_ptr = std::make_unique<ParticleSet>(simulation_cell);
510  auto &ions(*ions_ptr), elec(*elec_ptr);
511 
512  create_CN_particlesets(elec, ions);
513 
514  int Nions = ions.getTotalNum();
515  int Nelec = elec.getTotalNum();
516 
517  HamiltonianFactory::PSetMap particle_set_map;
518  particle_set_map.emplace("e", std::move(elec_ptr));
519  particle_set_map.emplace("ion0", std::move(ions_ptr));
520 
521  WaveFunctionFactory wff(elec, particle_set_map, c);
522 
523  Libxml2Document wfdoc;
524  bool wfokay = wfdoc.parse("cn.msd-wfnoj.xml");
525  REQUIRE(wfokay);
526 
527  RuntimeOptions runtime_options;
528  xmlNodePtr wfroot = wfdoc.getRoot();
529  HamiltonianFactory::PsiPoolType psi_map;
530  psi_map.emplace("psi0", wff.buildTWF(wfroot, runtime_options));
531 
532  TrialWaveFunction* psi = psi_map["psi0"].get();
533  REQUIRE(psi != nullptr);
534 
535  HamiltonianFactory hf("h0", elec, particle_set_map, psi_map, c);
536 
537  //Output of WFTester Eloc test for this ion/electron configuration.
538  //Logpsi: (-1.411499619826623686e+01,0.000000000000000000e+00)
539  //HamTest Total -1.597690575658561407e+01
540  //HamTest Kinetic 1.053500867576629574e+01
541  //HamTest ElecElec 1.901556057075800865e+01
542  //HamTest IonIon 9.621404531608845900e+00
543  //HamTest LocalECP -6.783942829945100073e+01
544  //HamTest NonLocalECP 1.269054876473223636e+01
545 
546  RealType logpsi = psi->evaluateLog(elec);
547  CHECK(logpsi == Approx(-1.41149961982e+01));
548 
549  QMCHamiltonian& ham = create_CN_Hamiltonian(hf);
550 
551  RealType eloc = ham.evaluateDeterministic(elec);
552  enum observ_id
553  {
554  KINETIC = 0,
555  LOCALECP,
556  NONLOCALECP,
557  ELECELEC,
558  IONION
559  };
560  CHECK(eloc == Approx(-1.59769057565e+01));
561  CHECK(ham.getObservable(ELECELEC) == Approx(1.90155605707e+01));
562  CHECK(ham.getObservable(IONION) == Approx(9.62140453161e+00));
563  CHECK(ham.getObservable(LOCALECP) == Approx(-6.78394282995e+01));
564  CHECK(ham.getObservable(KINETIC) == Approx(1.05350086757e+01));
565  CHECK(ham.getObservable(NONLOCALECP) == Approx(1.26905487647e+01));
566 
567  for (int i = 0; i < ham.sizeOfObservables(); i++)
568  app_log() << " HamTest " << ham.getObservableName(i) << " " << ham.getObservable(i) << std::endl;
569 
570  //Now for the derivative tests
571  ParticleSet::ParticleGradient wfgradraw;
572  ParticleSet::ParticlePos hf_term;
573  ParticleSet::ParticlePos pulay_term;
574  ParticleSet::ParticlePos wf_grad;
575 
576  wfgradraw.resize(Nions);
577  wf_grad.resize(Nions);
578  hf_term.resize(Nions);
579  pulay_term.resize(Nions);
580 
581  wfgradraw[0] = psi->evalGradSource(elec, ions, 0); //On the C atom.
582  wfgradraw[1] = psi->evalGradSource(elec, ions, 1); //On the N atom.
583 
584  convertToReal(wfgradraw[0], wf_grad[0]);
585  convertToReal(wfgradraw[1], wf_grad[1]);
586 
587  //This is not implemented yet. Uncomment to perform check after implementation.
588  //Reference from finite differences on this configuration.
589  /* CHECK( wf_grad[0][0] == Approx(-1.7045200053189544));
590  CHECK( wf_grad[0][1] == Approx( 2.6980932676501368));
591  CHECK( wf_grad[0][2] == Approx( 6.5358393587011667));
592  CHECK( wf_grad[1][0] == Approx( 1.6322817486980055));
593  CHECK( wf_grad[1][1] == Approx( 0.0091648450606385));
594  CHECK( wf_grad[1][2] == Approx( 0.1031883398283639)); */
595 
596 
597  //This is not implemented yet. Uncomment to perform check after implementation.
598  //Kinetic Force
599  /* hf_term=0.0;
600  pulay_term=0.0;
601  (ham.getHamiltonian(KINETIC))->evaluateWithIonDerivsDeterministic(elec, ions, *psi, hf_term, pulay_term);
602 #if defined(MIXED_PRECISION)
603  CHECK( hf_term[0][0]+pulay_term[0][0] == Approx( 7.4631825180304636).epsilon(1e-4));
604  CHECK( hf_term[0][1]+pulay_term[0][1] == Approx( 26.0975954772035799).epsilon(1e-4));
605  CHECK( hf_term[0][2]+pulay_term[0][2] == Approx( 90.1646424427582218).epsilon(1e-4));
606  CHECK( hf_term[1][0]+pulay_term[1][0] == Approx( 3.8414153131327562).epsilon(1e-4));
607  CHECK( hf_term[1][1]+pulay_term[1][1] == Approx(-2.3504392874684754).epsilon(1e-4));
608  CHECK( hf_term[1][2]+pulay_term[1][2] == Approx( 4.7454048248241065) .epsilon(1e-4));
609 #else
610  CHECK( hf_term[0][0]+pulay_term[0][0] == Approx( 7.4631825180304636));
611  CHECK( hf_term[0][1]+pulay_term[0][1] == Approx( 26.0975954772035799));
612  CHECK( hf_term[0][2]+pulay_term[0][2] == Approx( 90.1646424427582218));
613  CHECK( hf_term[1][0]+pulay_term[1][0] == Approx( 3.8414153131327562));
614  CHECK( hf_term[1][1]+pulay_term[1][1] == Approx(-2.3504392874684754));
615  CHECK( hf_term[1][2]+pulay_term[1][2] == Approx( 4.7454048248241065));
616 #endif */
617  //This is not implemented yet. Uncomment to perform check after implementation.
618  //NLPP Force
619  /* hf_term=0.0;
620  pulay_term=0.0;
621  double val=(ham.getHamiltonian(NONLOCALECP))->evaluateWithIonDerivsDeterministic(elec, ions, *psi, hf_term, pulay_term);
622 #if defined(MIXED_PRECISION)
623  CHECK( hf_term[0][0]+pulay_term[0][0] == Approx( 18.9414437404167302).epsilon(2e-4));
624  CHECK( hf_term[0][1]+pulay_term[0][1] == Approx(-42.9017371899931277).epsilon(2e-4));
625  CHECK( hf_term[0][2]+pulay_term[0][2] == Approx(-78.3304792483008328).epsilon(2e-4));
626  CHECK( hf_term[1][0]+pulay_term[1][0] == Approx( 1.2122162598160457).epsilon(2e-4));
627  CHECK( hf_term[1][1]+pulay_term[1][1] == Approx(-0.6163169101291999).epsilon(2e-4));
628  CHECK( hf_term[1][2]+pulay_term[1][2] == Approx(-3.2996553033015625).epsilon(2e-4));
629 #else
630  CHECK( hf_term[0][0]+pulay_term[0][0] == Approx( 18.9414437404167302));
631  CHECK( hf_term[0][1]+pulay_term[0][1] == Approx(-42.9017371899931277));
632  CHECK( hf_term[0][2]+pulay_term[0][2] == Approx(-78.3304792483008328));
633  CHECK( hf_term[1][0]+pulay_term[1][0] == Approx( 1.2122162598160457));
634  CHECK( hf_term[1][1]+pulay_term[1][1] == Approx(-0.6163169101291999));
635  CHECK( hf_term[1][2]+pulay_term[1][2] == Approx(-3.2996553033015625));
636 #endif */
637 }
638 
639 TEST_CASE("Eloc_Derivatives:multislater_wj", "[hamiltonian]")
640 {
641  app_log() << "====Ion Derivative Test: Multislater+Jastrow====\n";
642  using RealType = QMCTraits::RealType;
643 
644  Communicate* c = OHMMS::Controller;
645 
646  const SimulationCell simulation_cell;
647  auto ions_ptr = std::make_unique<ParticleSet>(simulation_cell);
648  auto elec_ptr = std::make_unique<ParticleSet>(simulation_cell);
649  auto &ions(*ions_ptr), elec(*elec_ptr);
650 
651  create_CN_particlesets(elec, ions);
652 
653  int Nions = ions.getTotalNum();
654  int Nelec = elec.getTotalNum();
655 
656  HamiltonianFactory::PSetMap particle_set_map;
657  particle_set_map.emplace("e", std::move(elec_ptr));
658  particle_set_map.emplace("ion0", std::move(ions_ptr));
659 
660  WaveFunctionFactory wff(elec, particle_set_map, c);
661 
662  Libxml2Document wfdoc;
663  bool wfokay = wfdoc.parse("cn.msd-wfj.xml");
664  REQUIRE(wfokay);
665 
666  RuntimeOptions runtime_options;
667  xmlNodePtr wfroot = wfdoc.getRoot();
668  HamiltonianFactory::PsiPoolType psi_map;
669  psi_map.emplace("psi0", wff.buildTWF(wfroot, runtime_options));
670 
671  TrialWaveFunction* psi = psi_map["psi0"].get();
672  REQUIRE(psi != nullptr);
673 
674  HamiltonianFactory hf("h0", elec, particle_set_map, psi_map, c);
675 
676  //Output of WFTester Eloc test for this ion/electron configuration.
677  //Logpsi: (-8.693299948465634586e+00,0.000000000000000000e+00)
678  //HamTest Total -1.752111246795173116e+01
679  //HamTest Kinetic 9.187721666379577101e+00
680  //HamTest ElecElec 1.901556057075800865e+01
681  //HamTest IonIon 9.621404531608845900e+00
682  //HamTest LocalECP -6.783942829945100073e+01
683  //HamTest NonLocalECP 1.249362906275283969e+01
684 
685 
686  RealType logpsi = psi->evaluateLog(elec);
687  CHECK(logpsi == Approx(-8.69329994846e+00));
688 
689  QMCHamiltonian& ham = create_CN_Hamiltonian(hf);
690 
691  RealType eloc = ham.evaluateDeterministic(elec);
692  enum observ_id
693  {
694  KINETIC = 0,
695  LOCALECP,
696  NONLOCALECP,
697  ELECELEC,
698  IONION
699  };
700  CHECK(eloc == Approx(-1.75211124679e+01));
701  CHECK(ham.getObservable(ELECELEC) == Approx(1.90155605707e+01));
702  CHECK(ham.getObservable(IONION) == Approx(9.62140453161e+00));
703  CHECK(ham.getObservable(LOCALECP) == Approx(-6.78394282995e+01));
704  CHECK(ham.getObservable(KINETIC) == Approx(9.18772166638e+00));
705  CHECK(ham.getObservable(NONLOCALECP) == Approx(1.24936290628e+01));
706 
707  for (int i = 0; i < ham.sizeOfObservables(); i++)
708  app_log() << " HamTest " << ham.getObservableName(i) << " " << ham.getObservable(i) << std::endl;
709 
710  //Now for the derivative tests
711  ParticleSet::ParticleGradient wfgradraw;
712  ParticleSet::ParticlePos hf_term;
713  ParticleSet::ParticlePos pulay_term;
714  ParticleSet::ParticlePos wf_grad;
715 
716  wfgradraw.resize(Nions);
717  wf_grad.resize(Nions);
718  hf_term.resize(Nions);
719  pulay_term.resize(Nions);
720 
721  wfgradraw[0] = psi->evalGradSource(elec, ions, 0); //On the C atom.
722  wfgradraw[1] = psi->evalGradSource(elec, ions, 1); //On the N atom.
723 
724  convertToReal(wfgradraw[0], wf_grad[0]);
725  convertToReal(wfgradraw[1], wf_grad[1]);
726 
727  //This is not implemented yet. Uncomment to perform check after implementation.
728  //Reference from finite differences on this configuration.
729  /* CHECK( wf_grad[0][0] == Approx(-1.7052805961093040));
730  CHECK( wf_grad[0][1] == Approx( 2.8914116872336133));
731  CHECK( wf_grad[0][2] == Approx( 7.3963610874194776));
732  CHECK( wf_grad[1][0] == Approx( 2.0450537814298286));
733  CHECK( wf_grad[1][1] == Approx( 0.0742023428479399));
734  CHECK( wf_grad[1][2] == Approx(-1.6411356565271260)); */
735 
736  //This is not implemented yet. Uncomment to perform check after implementation.
737  //Kinetic Force
738  /* hf_term=0.0;
739  pulay_term=0.0;
740  (ham.getHamiltonian(KINETIC))->evaluateWithIonDerivsDeterministic(elec, ions, *psi, hf_term, pulay_term);
741 #if defined(MIXED_PRECISION)
742  CHECK( hf_term[0][0]+pulay_term[0][0] == Approx( 4.1783687883878429).epsilon(1e-4));
743  CHECK( hf_term[0][1]+pulay_term[0][1] == Approx( 32.2193450745800192).epsilon(1e-4));
744  CHECK( hf_term[0][2]+pulay_term[0][2] == Approx(102.0214857307521896).epsilon(1e-4));
745  CHECK( hf_term[1][0]+pulay_term[1][0] == Approx( 4.5063296809644271).epsilon(1e-4));
746  CHECK( hf_term[1][1]+pulay_term[1][1] == Approx( -2.3360060461996568).epsilon(1e-4));
747  CHECK( hf_term[1][2]+pulay_term[1][2] == Approx( 2.9502526588842666).epsilon(1e-4));
748 #else
749  CHECK( hf_term[0][0]+pulay_term[0][0] == Approx( 4.1783687883878429));
750  CHECK( hf_term[0][1]+pulay_term[0][1] == Approx( 32.2193450745800192));
751  CHECK( hf_term[0][2]+pulay_term[0][2] == Approx(102.0214857307521896));
752  CHECK( hf_term[1][0]+pulay_term[1][0] == Approx( 4.5063296809644271));
753  CHECK( hf_term[1][1]+pulay_term[1][1] == Approx( -2.3360060461996568));
754  CHECK( hf_term[1][2]+pulay_term[1][2] == Approx( 2.9502526588842666));
755 #endif */
756  //This is not implemented yet. Uncomment to perform check after implementation.
757  //NLPP Force
758  /* hf_term=0.0;
759  pulay_term=0.0;
760  double val=(ham.getHamiltonian(NONLOCALECP))->evaluateWithIonDerivsDeterministic(elec, ions, *psi, hf_term, pulay_term);
761 #if defined(MIXED_PRECISION)
762  CHECK( hf_term[0][0]+pulay_term[0][0] == Approx( 21.6829856774403140).epsilon(2e-4));
763  CHECK( hf_term[0][1]+pulay_term[0][1] == Approx(-43.4432406419382673).epsilon(2e-4));
764  CHECK( hf_term[0][2]+pulay_term[0][2] == Approx(-80.1356331911584618).epsilon(2e-4));
765  CHECK( hf_term[1][0]+pulay_term[1][0] == Approx( 0.9915030925178313).epsilon(2e-4));
766  CHECK( hf_term[1][1]+pulay_term[1][1] == Approx( -0.6012127592214256).epsilon(2e-4));
767  CHECK( hf_term[1][2]+pulay_term[1][2] == Approx( -2.7937129314814508).epsilon(2e-4));
768 #else
769  CHECK( hf_term[0][0]+pulay_term[0][0] == Approx( 21.6829856774403140));
770  CHECK( hf_term[0][1]+pulay_term[0][1] == Approx(-43.4432406419382673));
771  CHECK( hf_term[0][2]+pulay_term[0][2] == Approx(-80.1356331911584618));
772  CHECK( hf_term[1][0]+pulay_term[1][0] == Approx( 0.9915030925178313));
773  CHECK( hf_term[1][1]+pulay_term[1][1] == Approx( -0.6012127592214256));
774  CHECK( hf_term[1][2]+pulay_term[1][2] == Approx( -2.7937129314814508));
775 #endif */
776 }
777 
778 TEST_CASE("Eloc_Derivatives:proto_sd_noj", "[hamiltonian]")
779 {
780  app_log() << "========================================================================================\n";
781  app_log() << "========================================================================================\n";
782  app_log() << "====================Ion Derivative Test: Prototype Single Slater+ No Jastrow===========\n";
783  app_log() << "========================================================================================\n";
784  app_log() << "========================================================================================\n";
785  using RealType = QMCTraits::RealType;
786  using ValueType = QMCTraits::ValueType;
787 
788  Communicate* c = OHMMS::Controller;
789 
790  const SimulationCell simulation_cell;
791  auto ions_ptr = std::make_unique<ParticleSet>(simulation_cell);
792  auto elec_ptr = std::make_unique<ParticleSet>(simulation_cell);
793  auto &ions(*ions_ptr), elec(*elec_ptr);
794 
795  //Build a CN test molecule.
796  create_CN_particlesets(elec, ions);
797  //////////////////////////////////
798  /////////////////////////////////
799  //Incantation to read and build a TWF from cn.wfnoj//
800  Libxml2Document doc2;
801  bool okay = doc2.parse("cn.wfnoj.xml");
802  REQUIRE(okay);
803  xmlNodePtr root2 = doc2.getRoot();
804 
805  WaveFunctionComponentBuilder::PSetMap particle_set_map;
806  particle_set_map.emplace("e", std::move(elec_ptr));
807  particle_set_map.emplace("ion0", std::move(ions_ptr));
808 
809  RuntimeOptions runtime_options;
810  WaveFunctionFactory wff(elec, particle_set_map, c);
811  HamiltonianFactory::PsiPoolType psi_map;
812  psi_map.emplace("psi0", wff.buildTWF(root2, runtime_options));
813 
814  TrialWaveFunction* psi = psi_map["psi0"].get();
815  REQUIRE(psi != nullptr);
816  //end incantation
817 
818  TWFFastDerivWrapper twf;
819 
820  psi->initializeTWFFastDerivWrapper(elec, twf);
821  SPOSet::ValueVector values;
822  SPOSet::GradVector dpsi;
823  SPOSet::ValueVector d2psi;
824  values.resize(9);
825  dpsi.resize(9);
826  d2psi.resize(9);
827 
828  HamiltonianFactory hf("h0", elec, particle_set_map, psi_map, c);
829 
830  QMCHamiltonian& ham = create_CN_Hamiltonian(hf);
831 
832  //Enum to give human readable indexing into QMCHamiltonian.
833  enum observ_id
834  {
835  KINETIC = 0,
836  LOCALECP,
837  NONLOCALECP,
838  ELECELEC,
839  IONION
840  };
841 
842  using ValueMatrix = SPOSet::ValueMatrix;
843 
844  //This builds and initializes all the auxiliary matrices needed to do fast derivative evaluation.
845  //These matrices are not necessarily square to accomodate orb opt and multidets.
846 
847  ValueMatrix upmat; //Up slater matrix.
848  ValueMatrix dnmat; //Down slater matrix.
849  int Nup = 5; //These are hard coded until the interface calls get implemented/cleaned up.
850  int Ndn = 4;
851  int Norb = 14;
852  upmat.resize(Nup, Norb);
853  dnmat.resize(Ndn, Norb);
854 
855  //The first two lines consist of vectors of matrices. The vector index corresponds to the species ID.
856  //For example, matlist[0] will be the slater matrix for up electrons, matlist[1] will be for down electrons.
857  std::vector<ValueMatrix> matlist; //Vector of slater matrices.
858  std::vector<ValueMatrix> B, X; //Vector of B matrix, and auxiliary X matrix.
859 
860  //The first index corresponds to the x,y,z force derivative. Current interface assumes that the ion index is fixed,
861  // so these vectors of vectors of matrices store the derivatives of the M and B matrices.
862  // dB[0][0] is the x component of the iat force derivative of the up B matrix, dB[0][1] is for the down B matrix.
863 
864  std::vector<std::vector<ValueMatrix>> dM; //Derivative of slater matrix.
865  std::vector<std::vector<ValueMatrix>> dB; //Derivative of B matrices.
866  matlist.push_back(upmat);
867  matlist.push_back(dnmat);
868 
869  dM.push_back(matlist);
870  dM.push_back(matlist);
871  dM.push_back(matlist);
872 
873  dB.push_back(matlist);
874  dB.push_back(matlist);
875  dB.push_back(matlist);
876 
877  B.push_back(upmat);
878  B.push_back(dnmat);
879 
880  X.push_back(upmat);
881  X.push_back(dnmat);
882 
883  twf.getM(elec, matlist);
884 
885  OperatorBase* kinop = ham.getHamiltonian(KINETIC);
886 
887  kinop->evaluateOneBodyOpMatrix(elec, twf, B);
888 
889 
890  std::vector<ValueMatrix> minv;
891  std::vector<ValueMatrix> B_gs, M_gs; //We are creating B and M matrices for assumed ground-state occupations.
892  //These are N_s x N_s square matrices (N_s is number of particles for species s).
893  B_gs.push_back(upmat);
894  B_gs.push_back(dnmat);
895  M_gs.push_back(upmat);
896  M_gs.push_back(dnmat);
897  minv.push_back(upmat);
898  minv.push_back(dnmat);
899 
900 
901  // twf.getM(elec, matlist);
902  std::vector<std::vector<ValueMatrix>> dB_gs;
903  std::vector<std::vector<ValueMatrix>> dM_gs;
904  std::vector<ValueMatrix> tmp_gs;
905  twf.getGSMatrices(B, B_gs);
906  twf.getGSMatrices(matlist, M_gs);
907  twf.invertMatrices(M_gs, minv);
908  twf.buildX(minv, B_gs, X);
909  for (int id = 0; id < matlist.size(); id++)
910  {
911  // int ptclnum = twf.numParticles(id);
912  int ptclnum = (id == 0 ? Nup : Ndn); //hard coded until twf interface comes online.
913  ValueMatrix gs_m;
914  gs_m.resize(ptclnum, ptclnum);
915  tmp_gs.push_back(gs_m);
916  }
917 
918 
919  dB_gs.push_back(tmp_gs);
920  dB_gs.push_back(tmp_gs);
921  dB_gs.push_back(tmp_gs);
922 
923  dM_gs.push_back(tmp_gs);
924  dM_gs.push_back(tmp_gs);
925  dM_gs.push_back(tmp_gs);
926 
927  //Finally, we have all the data structures with the right dimensions. Continue.
928 
929  ParticleSet::ParticleGradient fkin_complex(ions.getTotalNum());
930  ParticleSet::ParticlePos fkin(ions.getTotalNum());
931 
932 
933  for (int ionid = 0; ionid < ions.getTotalNum(); ionid++)
934  {
935  for (int idim = 0; idim < OHMMS_DIM; idim++)
936  {
937  twf.wipeMatrices(dB[idim]);
938  twf.wipeMatrices(dM[idim]);
939  }
940 
941  twf.getIonGradM(elec, ions, ionid, dM);
942  kinop->evaluateOneBodyOpMatrixForceDeriv(elec, ions, twf, ionid, dB);
943 
944  for (int idim = 0; idim < OHMMS_DIM; idim++)
945  {
946  twf.getGSMatrices(dB[idim], dB_gs[idim]);
947  twf.getGSMatrices(dM[idim], dM_gs[idim]);
948  fkin_complex[ionid][idim] = twf.computeGSDerivative(minv, X, dM_gs[idim], dB_gs[idim]);
949  }
950  convertToReal(fkin_complex[ionid], fkin[ionid]);
951  }
952 
953 
954  ValueType keval = 0.0;
955  RealType keobs = 0.0;
956  keval = twf.trAB(minv, B_gs);
957  convertToReal(keval, keobs);
958  CHECK(keobs == Approx(9.1821937928e+00));
959 #if defined(MIXED_PRECISION)
960  CHECK(fkin[0][0] == Approx(1.0852823603357820).epsilon(1e-4));
961  CHECK(fkin[0][1] == Approx(24.2154119471038562).epsilon(1e-4));
962  CHECK(fkin[0][2] == Approx(111.8849364775797852).epsilon(1e-4));
963  CHECK(fkin[1][0] == Approx(2.1572063443997536).epsilon(1e-4));
964  CHECK(fkin[1][1] == Approx(-3.3743242489947529).epsilon(1e-4));
965  CHECK(fkin[1][2] == Approx(7.5625192454964454).epsilon(1e-4));
966 #else
967  CHECK(fkin[0][0] == Approx(1.0852823603357820));
968  CHECK(fkin[0][1] == Approx(24.2154119471038562));
969  CHECK(fkin[0][2] == Approx(111.8849364775797852));
970  CHECK(fkin[1][0] == Approx(2.1572063443997536));
971  CHECK(fkin[1][1] == Approx(-3.3743242489947529));
972  CHECK(fkin[1][2] == Approx(7.5625192454964454));
973 #endif
974 
975  app_log() << " KEVal = " << keval << std::endl;
976 
977  app_log() << " Now evaluating nonlocalecp\n";
978  OperatorBase* nlppop = ham.getHamiltonian(NONLOCALECP);
979  app_log() << "nlppop = " << nlppop << std::endl;
980  app_log() << " Evaluated. Calling evaluteOneBodyOpMatrix\n";
981 
982 
983  twf.wipeMatrices(B);
984  twf.wipeMatrices(B_gs);
985  twf.wipeMatrices(X);
986  nlppop->evaluateOneBodyOpMatrix(elec, twf, B);
987  twf.getGSMatrices(B, B_gs);
988  twf.buildX(minv, B_gs, X);
989 
990  ValueType nlpp = 0.0;
991  RealType nlpp_obs = 0.0;
992  nlpp = twf.trAB(minv, B_gs);
993  convertToReal(nlpp, nlpp_obs);
994 
995  app_log() << "NLPP = " << nlpp << std::endl;
996 
997  CHECK(nlpp_obs == Approx(1.3849558361e+01));
998 
999  ParticleSet::ParticleGradient fnlpp_complex(ions.getTotalNum());
1000  ParticleSet::ParticlePos fnlpp(ions.getTotalNum());
1001  for (int ionid = 0; ionid < ions.getTotalNum(); ionid++)
1002  {
1003  for (int idim = 0; idim < OHMMS_DIM; idim++)
1004  {
1005  twf.wipeMatrices(dB[idim]);
1006  twf.wipeMatrices(dM[idim]);
1007  }
1008 
1009  twf.getIonGradM(elec, ions, ionid, dM);
1010  nlppop->evaluateOneBodyOpMatrixForceDeriv(elec, ions, twf, ionid, dB);
1011 
1012  for (int idim = 0; idim < OHMMS_DIM; idim++)
1013  {
1014  twf.getGSMatrices(dB[idim], dB_gs[idim]);
1015  twf.getGSMatrices(dM[idim], dM_gs[idim]);
1016  fnlpp_complex[ionid][idim] = twf.computeGSDerivative(minv, X, dM_gs[idim], dB_gs[idim]);
1017  }
1018  convertToReal(fnlpp_complex[ionid], fnlpp[ionid]);
1019  }
1020 
1021 #if defined(MIXED_PRECISION)
1022  CHECK(fnlpp[0][0] == Approx(24.2239540340527491).epsilon(2e-4));
1023  CHECK(fnlpp[0][1] == Approx(-41.9981344310649263).epsilon(2e-4));
1024  CHECK(fnlpp[0][2] == Approx(-98.9123955744908159).epsilon(2e-4));
1025  CHECK(fnlpp[1][0] == Approx(2.5105943834091704).epsilon(2e-4));
1026  CHECK(fnlpp[1][1] == Approx(1.1345766918857692).epsilon(2e-4));
1027  CHECK(fnlpp[1][2] == Approx(-5.2293234395150989).epsilon(2e-4));
1028 #else
1029  CHECK(fnlpp[0][0] == Approx(24.2239540340527491));
1030  CHECK(fnlpp[0][1] == Approx(-41.9981344310649263));
1031  CHECK(fnlpp[0][2] == Approx(-98.9123955744908159));
1032  CHECK(fnlpp[1][0] == Approx(2.5105943834091704));
1033  CHECK(fnlpp[1][1] == Approx(1.1345766918857692));
1034  CHECK(fnlpp[1][2] == Approx(-5.2293234395150989));
1035 #endif
1036 }
1037 
1038 TEST_CASE("Eloc_Derivatives:proto_sd_wj", "[hamiltonian]")
1039 {
1040  app_log() << "========================================================================================\n";
1041  app_log() << "========================================================================================\n";
1042  app_log() << "====================Ion Derivative Test: Prototype Single Slater+Jastrow===========\n";
1043  app_log() << "========================================================================================\n";
1044  app_log() << "========================================================================================\n";
1045  using RealType = QMCTraits::RealType;
1046  using ValueType = QMCTraits::ValueType;
1047 
1048  Communicate* c = OHMMS::Controller;
1049 
1050  const SimulationCell simulation_cell;
1051  auto ions_ptr = std::make_unique<ParticleSet>(simulation_cell);
1052  auto elec_ptr = std::make_unique<ParticleSet>(simulation_cell);
1053  auto &ions(*ions_ptr), elec(*elec_ptr);
1054 
1055  //Build a CN test molecule.
1056  create_CN_particlesets(elec, ions);
1057  //////////////////////////////////
1058  /////////////////////////////////
1059  //Incantation to read and build a TWF from cn.wfnoj//
1060  Libxml2Document doc2;
1061  bool okay = doc2.parse("cn.wfj.xml");
1062  REQUIRE(okay);
1063  xmlNodePtr root2 = doc2.getRoot();
1064 
1065  WaveFunctionComponentBuilder::PSetMap particle_set_map;
1066  particle_set_map.emplace("e", std::move(elec_ptr));
1067  particle_set_map.emplace("ion0", std::move(ions_ptr));
1068 
1069  RuntimeOptions runtime_options;
1070  WaveFunctionFactory wff(elec, particle_set_map, c);
1071  HamiltonianFactory::PsiPoolType psi_map;
1072  psi_map.emplace("psi0", wff.buildTWF(root2, runtime_options));
1073 
1074  TrialWaveFunction* psi = psi_map["psi0"].get();
1075  REQUIRE(psi != nullptr);
1076  //end incantation
1077 
1078  TWFFastDerivWrapper twf;
1079 
1080  psi->initializeTWFFastDerivWrapper(elec, twf);
1081  SPOSet::ValueVector values;
1082  SPOSet::GradVector dpsi;
1083  SPOSet::ValueVector d2psi;
1084  values.resize(9);
1085  dpsi.resize(9);
1086  d2psi.resize(9);
1087 
1088  HamiltonianFactory hf("h0", elec, particle_set_map, psi_map, c);
1089 
1090  QMCHamiltonian& ham = create_CN_Hamiltonian(hf);
1091 
1092  //This is already defined in QMCHamiltonian, but keep it here for easy access.
1093  enum observ_id
1094  {
1095  KINETIC = 0,
1096  LOCALECP,
1097  NONLOCALECP,
1098  ELECELEC,
1099  IONION
1100  };
1101 
1102  using ValueMatrix = SPOSet::ValueMatrix;
1103 
1104  //This builds and initializes all the auxiliary matrices needed to do fast derivative evaluation.
1105  //These matrices are not necessarily square to accomodate orb opt and multidets.
1106 
1107  ValueMatrix upmat; //Up slater matrix.
1108  ValueMatrix dnmat; //Down slater matrix.
1109  int Nup = 5; //These are hard coded until the interface calls get implemented/cleaned up.
1110  int Ndn = 4;
1111  int Norb = 14;
1112  upmat.resize(Nup, Norb);
1113  dnmat.resize(Ndn, Norb);
1114 
1115  //The first two lines consist of vectors of matrices. The vector index corresponds to the species ID.
1116  //For example, matlist[0] will be the slater matrix for up electrons, matlist[1] will be for down electrons.
1117  std::vector<ValueMatrix> matlist; //Vector of slater matrices.
1118  std::vector<ValueMatrix> B, X; //Vector of B matrix, and auxiliary X matrix.
1119 
1120  //The first index corresponds to the x,y,z force derivative. Current interface assumes that the ion index is fixed,
1121  // so these vectors of vectors of matrices store the derivatives of the M and B matrices.
1122  // dB[0][0] is the x component of the iat force derivative of the up B matrix, dB[0][1] is for the down B matrix.
1123 
1124  std::vector<std::vector<ValueMatrix>> dM; //Derivative of slater matrix.
1125  std::vector<std::vector<ValueMatrix>> dB; //Derivative of B matrices.
1126  matlist.push_back(upmat);
1127  matlist.push_back(dnmat);
1128 
1129  dM.push_back(matlist);
1130  dM.push_back(matlist);
1131  dM.push_back(matlist);
1132 
1133  dB.push_back(matlist);
1134  dB.push_back(matlist);
1135  dB.push_back(matlist);
1136 
1137  B.push_back(upmat);
1138  B.push_back(dnmat);
1139 
1140  X.push_back(upmat);
1141  X.push_back(dnmat);
1142 
1143  twf.getM(elec, matlist);
1144 
1145  OperatorBase* kinop = ham.getHamiltonian(KINETIC);
1146 
1147  kinop->evaluateOneBodyOpMatrix(elec, twf, B);
1148 
1149 
1150  std::vector<ValueMatrix> minv;
1151  std::vector<ValueMatrix> B_gs, M_gs; //We are creating B and M matrices for assumed ground-state occupations.
1152  //These are N_s x N_s square matrices (N_s is number of particles for species s).
1153  B_gs.push_back(upmat);
1154  B_gs.push_back(dnmat);
1155  M_gs.push_back(upmat);
1156  M_gs.push_back(dnmat);
1157  minv.push_back(upmat);
1158  minv.push_back(dnmat);
1159 
1160 
1161  // twf.getM(elec, matlist);
1162  std::vector<std::vector<ValueMatrix>> dB_gs;
1163  std::vector<std::vector<ValueMatrix>> dM_gs;
1164  std::vector<ValueMatrix> tmp_gs;
1165  twf.getGSMatrices(B, B_gs);
1166  twf.getGSMatrices(matlist, M_gs);
1167  twf.invertMatrices(M_gs, minv);
1168  twf.buildX(minv, B_gs, X);
1169  for (int id = 0; id < matlist.size(); id++)
1170  {
1171  // int ptclnum = twf.numParticles(id);
1172  int ptclnum = (id == 0 ? Nup : Ndn); //hard coded until twf interface comes online.
1173  ValueMatrix gs_m;
1174  gs_m.resize(ptclnum, ptclnum);
1175  tmp_gs.push_back(gs_m);
1176  }
1177 
1178 
1179  dB_gs.push_back(tmp_gs);
1180  dB_gs.push_back(tmp_gs);
1181  dB_gs.push_back(tmp_gs);
1182 
1183  dM_gs.push_back(tmp_gs);
1184  dM_gs.push_back(tmp_gs);
1185  dM_gs.push_back(tmp_gs);
1186 
1187  //Finally, we have all the data structures with the right dimensions. Continue.
1188 
1189  ParticleSet::ParticleGradient fkin_complex(ions.getTotalNum());
1190  ParticleSet::ParticlePos fkin(ions.getTotalNum());
1191 
1192 
1193  for (int ionid = 0; ionid < ions.getTotalNum(); ionid++)
1194  {
1195  for (int idim = 0; idim < OHMMS_DIM; idim++)
1196  {
1197  twf.wipeMatrices(dB[idim]);
1198  twf.wipeMatrices(dM[idim]);
1199  }
1200 
1201  twf.getIonGradM(elec, ions, ionid, dM);
1202  kinop->evaluateOneBodyOpMatrixForceDeriv(elec, ions, twf, ionid, dB);
1203 
1204  for (int idim = 0; idim < OHMMS_DIM; idim++)
1205  {
1206  twf.getGSMatrices(dB[idim], dB_gs[idim]);
1207  twf.getGSMatrices(dM[idim], dM_gs[idim]);
1208  fkin_complex[ionid][idim] = twf.computeGSDerivative(minv, X, dM_gs[idim], dB_gs[idim]);
1209  }
1210  convertToReal(fkin_complex[ionid], fkin[ionid]);
1211  }
1212 
1213 
1214  ValueType keval = 0.0;
1215  RealType keobs = 0.0;
1216  keval = twf.trAB(minv, B_gs);
1217  convertToReal(keval, keobs);
1218  CHECK(keobs == Approx(7.6732404154e+00));
1219 
1220 #if defined(MIXED_PRECISION)
1221  CHECK(fkin[0][0] == Approx(-3.3359153349010735).epsilon(1e-4));
1222  CHECK(fkin[0][1] == Approx(30.0487085581835309).epsilon(1e-4));
1223  CHECK(fkin[0][2] == Approx(126.5885230360197369).epsilon(1e-4));
1224  CHECK(fkin[1][0] == Approx(2.7271604366774223).epsilon(1e-4));
1225  CHECK(fkin[1][1] == Approx(-3.5321234918228579).epsilon(1e-4));
1226  CHECK(fkin[1][2] == Approx(5.8844148870917925).epsilon(1e-4));
1227 #else
1228  CHECK(fkin[0][0] == Approx(-3.3359153349010735));
1229  CHECK(fkin[0][1] == Approx(30.0487085581835309));
1230  CHECK(fkin[0][2] == Approx(126.5885230360197369));
1231  CHECK(fkin[1][0] == Approx(2.7271604366774223));
1232  CHECK(fkin[1][1] == Approx(-3.5321234918228579));
1233  CHECK(fkin[1][2] == Approx(5.8844148870917925));
1234 #endif
1235  app_log() << " KEVal = " << keval << std::endl;
1236 
1237  app_log() << " Now evaluating nonlocalecp\n";
1238  OperatorBase* nlppop = ham.getHamiltonian(NONLOCALECP);
1239  app_log() << "nlppop = " << nlppop << std::endl;
1240  app_log() << " Evaluated. Calling evaluteOneBodyOpMatrix\n";
1241 
1242 
1243  twf.wipeMatrices(B);
1244  twf.wipeMatrices(B_gs);
1245  twf.wipeMatrices(X);
1246  nlppop->evaluateOneBodyOpMatrix(elec, twf, B);
1247  twf.getGSMatrices(B, B_gs);
1248  twf.buildX(minv, B_gs, X);
1249 
1250  ValueType nlpp = 0.0;
1251  RealType nlpp_obs = 0.0;
1252  nlpp = twf.trAB(minv, B_gs);
1253  convertToReal(nlpp, nlpp_obs);
1254 
1255  app_log() << "NLPP = " << nlpp << std::endl;
1256 
1257  CHECK(nlpp_obs == Approx(1.37365415248e+01));
1258 
1259  ParticleSet::ParticleGradient fnlpp_complex(ions.getTotalNum());
1260  ParticleSet::ParticlePos fnlpp(ions.getTotalNum());
1261  for (int ionid = 0; ionid < ions.getTotalNum(); ionid++)
1262  {
1263  for (int idim = 0; idim < OHMMS_DIM; idim++)
1264  {
1265  twf.wipeMatrices(dB[idim]);
1266  twf.wipeMatrices(dM[idim]);
1267  }
1268 
1269  twf.getIonGradM(elec, ions, ionid, dM);
1270  nlppop->evaluateOneBodyOpMatrixForceDeriv(elec, ions, twf, ionid, dB);
1271 
1272  for (int idim = 0; idim < OHMMS_DIM; idim++)
1273  {
1274  twf.getGSMatrices(dB[idim], dB_gs[idim]);
1275  twf.getGSMatrices(dM[idim], dM_gs[idim]);
1276  fnlpp_complex[ionid][idim] = twf.computeGSDerivative(minv, X, dM_gs[idim], dB_gs[idim]);
1277  }
1278  convertToReal(fnlpp_complex[ionid], fnlpp[ionid]);
1279  }
1280 
1281 #if defined(MIXED_PRECISION)
1282  CHECK(fnlpp[0][0] == Approx(27.1517161490208956).epsilon(2e-4));
1283  CHECK(fnlpp[0][1] == Approx(-42.8268964286715459).epsilon(2e-4));
1284  CHECK(fnlpp[0][2] == Approx(-101.5046844660360961).epsilon(2e-4));
1285  CHECK(fnlpp[1][0] == Approx(2.2255825024686260).epsilon(2e-4));
1286  CHECK(fnlpp[1][1] == Approx(1.1362118534918864).epsilon(2e-4));
1287  CHECK(fnlpp[1][2] == Approx(-4.5825638607333019).epsilon(2e-4));
1288 #else
1289  CHECK(fnlpp[0][0] == Approx(27.1517161490208956));
1290  CHECK(fnlpp[0][1] == Approx(-42.8268964286715459));
1291  CHECK(fnlpp[0][2] == Approx(-101.5046844660360961));
1292  CHECK(fnlpp[1][0] == Approx(2.2255825024686260));
1293  CHECK(fnlpp[1][1] == Approx(1.1362118534918864));
1294  CHECK(fnlpp[1][2] == Approx(-4.5825638607333019));
1295 #endif
1296  //This is to test the fast force API in QMCHamiltonian.
1297  ParticleSet::ParticlePos dedr(ions.getTotalNum());
1298  ParticleSet::ParticlePos dpsidr(ions.getTotalNum());
1299  ham.evaluateIonDerivsDeterministicFast(elec, ions, *psi, twf, dedr, dpsidr);
1300 }
1301 
1302 //This will be very similar to the previous tests, but we will check its behavior
1303 //in periodic boundary conditions. Complex (1/4,1/4,1/4) twist for C diamond:
1304 //
1305 #ifdef QMC_COMPLEX
1306 TEST_CASE("Eloc_Derivatives:slater_fastderiv_complex_pbc", "[hamiltonian]")
1307 {
1308  using RealType = QMCTraits::RealType;
1309  app_log() << "====Ion Derivative Test: Single Slater No Jastrow Complex PBC====\n";
1310  std::ostringstream section_name;
1311  section_name << "Carbon diamond off gamma unit test: ";
1312 
1313  Communicate* c = OHMMS::Controller;
1314 
1315  CrystalLattice<OHMMS_PRECISION, OHMMS_DIM> lattice;
1316  lattice.BoxBConds[0] = 1; // periodic
1317  lattice.BoxBConds[1] = 1; // periodic
1318  lattice.BoxBConds[2] = 1; // periodic
1319  RealType lat_const = 3.37316115000000e+00;
1320  lattice.R = {lat_const, lat_const, 0, 0, lat_const, lat_const, lat_const, 0, lat_const};
1321  lattice.LR_dim_cutoff = 30;
1322  LRCoulombSingleton::this_lr_type = LRCoulombSingleton::EWALD;
1323  lattice.reset();
1324  const SimulationCell simulation_cell(lattice);
1325  auto ions_ptr = std::make_unique<ParticleSet>(simulation_cell);
1326  auto elec_ptr = std::make_unique<ParticleSet>(simulation_cell);
1327  auto &ions(*ions_ptr), elec(*elec_ptr);
1328 
1329  create_C_pbc_particlesets(elec, ions);
1330 
1331 
1332  int Nions = ions.getTotalNum();
1333  int Nelec = elec.getTotalNum();
1334 
1335  HamiltonianFactory::PSetMap particle_set_map;
1336  particle_set_map.emplace("e", std::move(elec_ptr));
1337  particle_set_map.emplace("ion0", std::move(ions_ptr));
1338 
1339  WaveFunctionFactory wff(elec, particle_set_map, c);
1340 
1341  Libxml2Document wfdoc;
1342  bool wfokay = wfdoc.parse("C_diamond-twist-third-cart.wfj.xml");
1343  REQUIRE(wfokay);
1344 
1345  RuntimeOptions runtime_options;
1346  xmlNodePtr wfroot = wfdoc.getRoot();
1347 
1348  OhmmsXPathObject wfnode("//wavefunction[@name='psi0']", wfdoc.getXPathContext());
1349  HamiltonianFactory::PsiPoolType psi_map;
1350  psi_map.emplace("psi0", wff.buildTWF(wfnode[0], runtime_options));
1351 
1352  TrialWaveFunction* psi = psi_map["psi0"].get();
1353  REQUIRE(psi != nullptr);
1354 
1355  HamiltonianFactory hf("h0", elec, particle_set_map, psi_map, c);
1356 
1357  const char* hamiltonian_xml = "<hamiltonian name=\"h0\" pbc=\"yes\" type=\"generic\" target=\"e\"> \
1358  <pairpot type=\"coulomb\" name=\"ElecElec\" source=\"e\" target=\"e\"/> \
1359  <pairpot type=\"coulomb\" name=\"IonIon\" source=\"ion0\" target=\"ion0\"/> \
1360  <pairpot name=\"PseudoPot\" type=\"pseudo\" source=\"ion0\" wavefunction=\"psi0\" format=\"xml\" algorithm=\"non-batched\"> \
1361  <pseudo elementType=\"C\" href=\"C.BFD.xml\"/> \
1362  </pairpot> \
1363  </hamiltonian>";
1364 
1365 
1366  Libxml2Document hdoc;
1367  bool okay2 = hdoc.parseFromString(hamiltonian_xml);
1368  REQUIRE(okay2);
1369 
1370  xmlNodePtr hroot = hdoc.getRoot();
1371  hf.put(hroot);
1372 
1373  QMCHamiltonian& ham = *hf.getH();
1374 
1375 
1376  using RealType = QMCTraits::RealType;
1377  using ValueType = QMCTraits::ValueType;
1378  RealType logpsi = psi->evaluateLog(elec);
1379  app_log() << " LOGPSI = " << logpsi << std::endl;
1380  RealType eloc = ham.evaluateDeterministic(elec);
1381  enum observ_id
1382  {
1383  KINETIC = 0,
1384  LOCALECP,
1385  NONLOCALECP,
1386  ELECELEC,
1387  IONION
1388  };
1389 
1390  app_log() << "LocalEnergy = " << std::setprecision(13) << eloc << std::endl;
1391  app_log() << "Kinetic = " << std::setprecision(13) << ham.getObservable(KINETIC) << std::endl;
1392  app_log() << "LocalECP = " << std::setprecision(13) << ham.getObservable(LOCALECP) << std::endl;
1393  app_log() << "NonLocalECP = " << std::setprecision(13) << ham.getObservable(NONLOCALECP) << std::endl;
1394  app_log() << "ELECELEC = " << std::setprecision(13) << ham.getObservable(ELECELEC) << std::endl;
1395  app_log() << "IonIon = " << std::setprecision(13) << ham.getObservable(IONION) << std::endl;
1396 
1397  //Now for the derivative tests
1398  ParticleSet::ParticleGradient wfgradraw;
1399  ParticleSet::ParticlePos hf_term;
1400  ParticleSet::ParticlePos pulay_term;
1401  ParticleSet::ParticlePos wf_grad;
1402 
1403  wfgradraw.resize(Nions);
1404  wf_grad.resize(Nions);
1405  hf_term.resize(Nions);
1406  pulay_term.resize(Nions);
1407 
1408  TWFFastDerivWrapper twf;
1409 
1410  psi->initializeTWFFastDerivWrapper(elec, twf);
1411 
1412  using ValueMatrix = SPOSet::ValueMatrix;
1413 
1414  //This builds and initializes all the auxiliary matrices needed to do fast derivative evaluation.
1415  //These matrices are not necessarily square to accomodate orb opt and multidets.
1416 
1417  ValueMatrix upmat; //Up slater matrix.
1418  ValueMatrix dnmat; //Down slater matrix.
1419  int Nup = 4; //These are hard coded until the interface calls get implemented/cleaned up.
1420  int Ndn = 4;
1421  int Norb = 26;
1422  upmat.resize(Nup, Norb);
1423  dnmat.resize(Ndn, Norb);
1424 
1425  //The first two lines consist of vectors of matrices. The vector index corresponds to the species ID.
1426  //For example, matlist[0] will be the slater matrix for up electrons, matlist[1] will be for down electrons.
1427  std::vector<ValueMatrix> matlist; //Vector of slater matrices.
1428  std::vector<ValueMatrix> B, X; //Vector of B matrix, and auxiliary X matrix.
1429 
1430  //The first index corresponds to the x,y,z force derivative. Current interface assumes that the ion index is fixed,
1431  // so these vectors of vectors of matrices store the derivatives of the M and B matrices.
1432  // dB[0][0] is the x component of the iat force derivative of the up B matrix, dB[0][1] is for the down B matrix.
1433 
1434  std::vector<std::vector<ValueMatrix>> dM; //Derivative of slater matrix.
1435  std::vector<std::vector<ValueMatrix>> dB; //Derivative of B matrices.
1436  matlist.push_back(upmat);
1437  matlist.push_back(dnmat);
1438 
1439  dM.push_back(matlist);
1440  dM.push_back(matlist);
1441  dM.push_back(matlist);
1442 
1443  dB.push_back(matlist);
1444  dB.push_back(matlist);
1445  dB.push_back(matlist);
1446 
1447  B.push_back(upmat);
1448  B.push_back(dnmat);
1449 
1450  X.push_back(upmat);
1451  X.push_back(dnmat);
1452 
1453  twf.getM(elec, matlist);
1454 
1455  OperatorBase* kinop = ham.getHamiltonian(KINETIC);
1456  app_log() << kinop << std::endl;
1457  kinop->evaluateOneBodyOpMatrix(elec, twf, B);
1458 
1459 
1460  std::vector<ValueMatrix> minv;
1461  std::vector<ValueMatrix> B_gs, M_gs; //We are creating B and M matrices for assumed ground-state occupations.
1462  //These are N_s x N_s square matrices (N_s is number of particles for species s).
1463  B_gs.push_back(upmat);
1464  B_gs.push_back(dnmat);
1465  M_gs.push_back(upmat);
1466  M_gs.push_back(dnmat);
1467  minv.push_back(upmat);
1468  minv.push_back(dnmat);
1469 
1470 
1471  // twf.getM(elec, matlist);
1472  std::vector<std::vector<ValueMatrix>> dB_gs;
1473  std::vector<std::vector<ValueMatrix>> dM_gs;
1474  std::vector<ValueMatrix> tmp_gs;
1475  twf.getGSMatrices(B, B_gs);
1476  twf.getGSMatrices(matlist, M_gs);
1477  twf.invertMatrices(M_gs, minv);
1478  twf.buildX(minv, B_gs, X);
1479  for (int id = 0; id < matlist.size(); id++)
1480  {
1481  // int ptclnum = twf.numParticles(id);
1482  int ptclnum = (id == 0 ? Nup : Ndn); //hard coded until twf interface comes online.
1483  ValueMatrix gs_m;
1484  gs_m.resize(ptclnum, ptclnum);
1485  tmp_gs.push_back(gs_m);
1486  }
1487 
1488 
1489  dB_gs.push_back(tmp_gs);
1490  dB_gs.push_back(tmp_gs);
1491  dB_gs.push_back(tmp_gs);
1492 
1493  dM_gs.push_back(tmp_gs);
1494  dM_gs.push_back(tmp_gs);
1495  dM_gs.push_back(tmp_gs);
1496 
1497  //Finally, we have all the data structures with the right dimensions. Continue.
1498 
1499  ParticleSet::ParticleGradient fkin_complex(ions.getTotalNum());
1500  ParticleSet::ParticlePos fkin(ions.getTotalNum());
1501 
1502 
1503  for (int ionid = 0; ionid < ions.getTotalNum(); ionid++)
1504  {
1505  for (int idim = 0; idim < OHMMS_DIM; idim++)
1506  {
1507  twf.wipeMatrices(dB[idim]);
1508  twf.wipeMatrices(dM[idim]);
1509  }
1510 
1511  twf.getIonGradM(elec, ions, ionid, dM);
1512  kinop->evaluateOneBodyOpMatrixForceDeriv(elec, ions, twf, ionid, dB);
1513 
1514  for (int idim = 0; idim < OHMMS_DIM; idim++)
1515  {
1516  twf.getGSMatrices(dB[idim], dB_gs[idim]);
1517  twf.getGSMatrices(dM[idim], dM_gs[idim]);
1518  fkin_complex[ionid][idim] = twf.computeGSDerivative(minv, X, dM_gs[idim], dB_gs[idim]);
1519  }
1520  convertToReal(fkin_complex[ionid], fkin[ionid]);
1521  }
1522 
1523 
1524  ValueType keval = 0.0;
1525  RealType keobs = 0.0;
1526  keval = twf.trAB(minv, B_gs);
1527  convertToReal(keval, keobs);
1528  CHECK(keobs == Approx(7.3599525590e+00));
1529 
1530  //Reference values are from finite difference (step size 1e-5) from a different code path.
1531 #if defined(MIXED_PRECISION)
1532  CHECK(fkin[0][0] == Approx(-3.0056583106).epsilon(1e-4));
1533  CHECK(fkin[0][1] == Approx(2.3690133680).epsilon(1e-4));
1534  CHECK(fkin[0][2] == Approx(-1.3344162436).epsilon(1e-4));
1535  CHECK(fkin[1][0] == Approx(2.7879500000).epsilon(1e-4));
1536  CHECK(fkin[1][1] == Approx(-4.5397950000).epsilon(1e-4));
1537  CHECK(fkin[1][2] == Approx(-2.3463500000).epsilon(1e-4));
1538 #else
1539  CHECK(fkin[0][0] == Approx(-3.0056583106));
1540  CHECK(fkin[0][1] == Approx(2.3690133680));
1541  //This fails by 5.5e-5 right now. Not sure if its a numerical artifact of correct implemenation,
1542  //or a subtle bug. Will need more investigation.
1543  CHECK(fkin[0][2] == Approx(-1.3344162436).epsilon(1e-4));
1544  CHECK(fkin[1][0] == Approx(2.7879500000));
1545  CHECK(fkin[1][1] == Approx(-4.5397950000));
1546  CHECK(fkin[1][2] == Approx(-2.3463500000));
1547 #endif
1548  app_log() << " KEVal = " << keval << std::endl;
1549 
1550  app_log() << " Now evaluating nonlocalecp\n";
1551  OperatorBase* nlppop = ham.getHamiltonian(NONLOCALECP);
1552  app_log() << " Evaluated. Calling evaluteOneBodyOpMatrix\n";
1553 
1554 
1555  twf.wipeMatrices(B);
1556  twf.wipeMatrices(B_gs);
1557  twf.wipeMatrices(X);
1558  nlppop->evaluateOneBodyOpMatrix(elec, twf, B);
1559  twf.getGSMatrices(B, B_gs);
1560  twf.buildX(minv, B_gs, X);
1561 
1562  ValueType nlpp = 0.0;
1563  RealType nlpp_obs = 0.0;
1564  nlpp = twf.trAB(minv, B_gs);
1565  convertToReal(nlpp, nlpp_obs);
1566 
1567  app_log() << "NLPP = " << nlpp << std::endl;
1568 
1569  CHECK(nlpp_obs == Approx(-2.4018757000e-02));
1570 
1571  ParticleSet::ParticleGradient fnlpp_complex(ions.getTotalNum());
1572  ParticleSet::ParticlePos fnlpp(ions.getTotalNum());
1573  for (int ionid = 0; ionid < ions.getTotalNum(); ionid++)
1574  {
1575  for (int idim = 0; idim < OHMMS_DIM; idim++)
1576  {
1577  twf.wipeMatrices(dB[idim]);
1578  twf.wipeMatrices(dM[idim]);
1579  }
1580 
1581  twf.getIonGradM(elec, ions, ionid, dM);
1582  nlppop->evaluateOneBodyOpMatrixForceDeriv(elec, ions, twf, ionid, dB);
1583 
1584  for (int idim = 0; idim < OHMMS_DIM; idim++)
1585  {
1586  twf.getGSMatrices(dB[idim], dB_gs[idim]);
1587  twf.getGSMatrices(dM[idim], dM_gs[idim]);
1588  fnlpp_complex[ionid][idim] = twf.computeGSDerivative(minv, X, dM_gs[idim], dB_gs[idim]);
1589  }
1590  convertToReal(fnlpp_complex[ionid], fnlpp[ionid]);
1591  }
1592  //Reference values are from finite difference (step size 1e-5) from a different code path.
1593 #if defined(MIXED_PRECISION)
1594  CHECK(fnlpp[0][0] == Approx(-0.0922161020).epsilon(2e-4));
1595  CHECK(fnlpp[0][1] == Approx(-0.3309802962).epsilon(2e-4));
1596  CHECK(fnlpp[0][2] == Approx(-0.1599170783).epsilon(2e-4));
1597  CHECK(fnlpp[1][0] == Approx(0.0463607500).epsilon(2e-4));
1598  CHECK(fnlpp[1][1] == Approx(0.0176553000).epsilon(2e-4));
1599  CHECK(fnlpp[1][2] == Approx(0.0252567500).epsilon(2e-4));
1600 #else
1601  CHECK(fnlpp[0][0] == Approx(-0.0922161020));
1602  CHECK(fnlpp[0][1] == Approx(-0.3309802962));
1603  CHECK(fnlpp[0][2] == Approx(-0.1599170783));
1604  CHECK(fnlpp[1][0] == Approx(0.0463607500));
1605  CHECK(fnlpp[1][1] == Approx(0.0176553000));
1606  CHECK(fnlpp[1][2] == Approx(0.0252567500));
1607 #endif
1608 
1609  // ham.evaluateIonDerivsDeterministicFast(elec, ions, *psi, twf,hf_term, wf_grad);*/
1610 }
1611 #endif
1612 /*TEST_CASE("Eloc_Derivatives:slater_wj", "[hamiltonian]")
1613 {
1614  app_log() << "====Ion Derivative Test: Single Slater+Jastrow====\n";
1615  using RealType = QMCTraits::RealType;
1616 
1617  Communicate* c;
1618  c = OHMMS::Controller;
1619 
1620  ParticleSet ions;
1621  ParticleSet elec;
1622 
1623  create_CN_particlesets(elec, ions);
1624 
1625  int Nions = ions.getTotalNum();
1626  int Nelec = elec.getTotalNum();
1627 
1628  HamiltonianFactory::PSetMap particle_set_map;
1629  HamiltonianFactory::PsiPoolType psi_map;
1630 
1631  particle_set_map["e"] = &elec;
1632  particle_set_map["ion0"] = &ions;
1633 
1634  HamiltonianFactory hf("h0", elec, particle_set_map, psi_map, c);
1635 
1636  WaveFunctionFactory wff(elec, particle_set_map, c);
1637  psi_map["psi0"] = &wff;
1638 
1639  const char* hamiltonian_xml = "<hamiltonian name=\"h0\" type=\"generic\" target=\"e\"> \
1640  <pairpot type=\"coulomb\" name=\"ElecElec\" source=\"e\" target=\"e\"/> \
1641  <pairpot type=\"coulomb\" name=\"IonIon\" source=\"ion0\" target=\"ion0\"/> \
1642  <pairpot name=\"PseudoPot\" type=\"pseudo\" source=\"ion0\" wavefunction=\"psi0\" format=\"xml\" algorithm=\"non-batched\"> \
1643  <pseudo elementType=\"C\" href=\"C.ccECP.xml\"/> \
1644  <pseudo elementType=\"N\" href=\"N.ccECP.xml\"/> \
1645  </pairpot> \
1646  </hamiltonian>";
1647 
1648  Libxml2Document doc;
1649  bool okay = doc.parseFromString(hamiltonian_xml);
1650  REQUIRE(okay);
1651 
1652  xmlNodePtr root = doc.getRoot();
1653  hf.put(root);
1654 
1655  Libxml2Document wfdoc;
1656  bool wfokay = wfdoc.parse("cn.wfj.xml");
1657  REQUIRE(wfokay);
1658 
1659  xmlNodePtr wfroot = wfdoc.getRoot();
1660  wff.put(wfroot);
1661 
1662  TrialWaveFunction* psi = wff.getTWF();
1663  REQUIRE(psi != nullptr);
1664 
1665  //Output of WFTester Eloc test for this ion/electron configuration.
1666  // Logpsi: (-8.945509461103977600e+00,0.000000000000000000e+00)
1667  // HamTest Total -1.779268125690864721e+01
1668  // HamTest Kinetic 7.673240415372170276e+00
1669  // HamTest ElecElec 1.901556057075800865e+01
1670  // HamTest IonIon 9.621404531608845900e+00
1671  // HamTest LocalECP -6.783942829945100073e+01
1672  // HamTest NonLocalECP 1.373654152480333224e+01
1673 
1674  RealType logpsi = psi->evaluateLog(elec);
1675  CHECK(logpsi == Approx(-8.9455094611e+00));
1676 
1677  QMCHamiltonian& ham = *hf.getH();
1678 
1679  RealType eloc = ham.evaluateDeterministic(elec);
1680  enum observ_id
1681  {
1682  KINETIC = 0,
1683  LOCALECP,
1684  NONLOCALECP,
1685  ELECELEC,
1686  IONION
1687  };
1688  CHECK(eloc == Approx(-1.77926812569e+01));
1689  CHECK(ham.getObservable(ELECELEC) == Approx(1.9015560571e+01));
1690  CHECK(ham.getObservable(IONION) == Approx(9.6214045316e+00));
1691  CHECK(ham.getObservable(LOCALECP) == Approx(-6.7839428299e+01));
1692  CHECK(ham.getObservable(KINETIC) == Approx(7.6732404154e+00));
1693  CHECK(ham.getObservable(NONLOCALECP) == Approx(1.37365415248e+01));
1694 
1695  for (int i = 0; i < ham.sizeOfObservables(); i++)
1696  app_log() << " HamTest " << ham.getObservableName(i) << " " << ham.getObservable(i) << std::endl;
1697 
1698  //Now for the derivative tests
1699  ParticleSet::ParticleGradient wfgradraw;
1700  ParticleSet::ParticlePos hf_term;
1701  ParticleSet::ParticlePos pulay_term;
1702  ParticleSet::ParticlePos wf_grad;
1703 
1704  wfgradraw.resize(Nions);
1705  wf_grad.resize(Nions);
1706  hf_term.resize(Nions);
1707  pulay_term.resize(Nions);
1708 
1709  wfgradraw[0] = psi->evalGradSource(elec, ions, 0); //On the C atom.
1710  wfgradraw[1] = psi->evalGradSource(elec, ions, 1); //On the N atom.
1711 
1712  convert(wfgradraw[0], wf_grad[0]);
1713  convert(wfgradraw[1], wf_grad[1]);
1714 
1715  //Reference from finite differences on this configuration.
1716  CHECK(wf_grad[0][0] == Approx(-1.8996878390353797));
1717  CHECK(wf_grad[0][1] == Approx(2.3247646590007776));
1718  CHECK(wf_grad[0][2] == Approx(7.9587196049502031));
1719  CHECK(wf_grad[1][0] == Approx(1.8093817104158914));
1720  CHECK(wf_grad[1][1] == Approx(-0.0966225639942308));
1721  CHECK(wf_grad[1][2] == Approx(-1.5197874544625731));
1722 
1723  //Kinetic Force
1724  hf_term = 0.0;
1725  pulay_term = 0.0;
1726  (ham.getHamiltonian(KINETIC))->evaluateWithIonDerivsDeterministic(elec, ions, *psi, hf_term, pulay_term);
1727 #if defined(MIXED_PRECISION)
1728  CHECK(hf_term[0][0] + pulay_term[0][0] == Approx(-3.3359153349010735).epsilon(1e-4));
1729  CHECK(hf_term[0][1] + pulay_term[0][1] == Approx(30.0487085581835309).epsilon(1e-4));
1730  CHECK(hf_term[0][2] + pulay_term[0][2] == Approx(126.5885230360197369).epsilon(1e-4));
1731  CHECK(hf_term[1][0] + pulay_term[1][0] == Approx(2.7271604366774223).epsilon(1e-4));
1732  CHECK(hf_term[1][1] + pulay_term[1][1] == Approx(-3.5321234918228579).epsilon(1e-4));
1733  CHECK(hf_term[1][2] + pulay_term[1][2] == Approx(5.8844148870917925).epsilon(1e-4));
1734 #else
1735  CHECK(hf_term[0][0] + pulay_term[0][0] == Approx(-3.3359153349010735));
1736  CHECK(hf_term[0][1] + pulay_term[0][1] == Approx(30.0487085581835309));
1737  CHECK(hf_term[0][2] + pulay_term[0][2] == Approx(126.5885230360197369));
1738  CHECK(hf_term[1][0] + pulay_term[1][0] == Approx(2.7271604366774223));
1739  CHECK(hf_term[1][1] + pulay_term[1][1] == Approx(-3.5321234918228579));
1740  CHECK(hf_term[1][2] + pulay_term[1][2] == Approx(5.8844148870917925));
1741 #endif
1742  //NLPP Force
1743  hf_term = 0.0;
1744  pulay_term = 0.0;
1745  double val =
1746  (ham.getHamiltonian(NONLOCALECP))->evaluateWithIonDerivsDeterministic(elec, ions, *psi, hf_term, pulay_term);
1747 //MP fails the first CHECK with 27.15313. Just bypass the checks in those builds.
1748 #if defined(MIXED_PRECISION)
1749  CHECK(hf_term[0][0] + pulay_term[0][0] == Approx(27.1517161490208956).epsilon(2e-4));
1750  CHECK(hf_term[0][1] + pulay_term[0][1] == Approx(-42.8268964286715459).epsilon(2e-4));
1751  CHECK(hf_term[0][2] + pulay_term[0][2] == Approx(-101.5046844660360961).epsilon(2e-4));
1752  CHECK(hf_term[1][0] + pulay_term[1][0] == Approx(2.2255825024686260).epsilon(2e-4));
1753  CHECK(hf_term[1][1] + pulay_term[1][1] == Approx(1.1362118534918864).epsilon(2e-4));
1754  CHECK(hf_term[1][2] + pulay_term[1][2] == Approx(-4.5825638607333019).epsilon(2e-4));
1755 #else
1756  CHECK(hf_term[0][0] + pulay_term[0][0] == Approx(27.1517161490208956));
1757  CHECK(hf_term[0][1] + pulay_term[0][1] == Approx(-42.8268964286715459));
1758  CHECK(hf_term[0][2] + pulay_term[0][2] == Approx(-101.5046844660360961));
1759  CHECK(hf_term[1][0] + pulay_term[1][0] == Approx(2.2255825024686260));
1760  CHECK(hf_term[1][1] + pulay_term[1][1] == Approx(1.1362118534918864));
1761  CHECK(hf_term[1][2] + pulay_term[1][2] == Approx(-4.5825638607333019));
1762 #endif
1763 
1764  //End of deterministic tests. Let's call evaluateIonDerivs and evaluateIonDerivsDeterministic at the
1765  //QMCHamiltonian level to make sure there are no crashes.
1766 
1767  hf_term = 0.0;
1768  pulay_term = 0.0;
1769  wf_grad = 0.0;
1770  ham.evaluateIonDerivsDeterministic(elec,ions,*psi,hf_term,pulay_term,wf_grad);
1771 
1772  CHECK(dot(hf_term[0],hf_term[0]) != Approx(0));
1773  CHECK(dot(pulay_term[0],pulay_term[0]) != Approx(0));
1774  CHECK(dot(wf_grad[0],wf_grad[0]) != Approx(0));
1775 
1776  CHECK(dot(hf_term[1],hf_term[1]) != Approx(0));
1777  CHECK(dot(pulay_term[1],pulay_term[1]) != Approx(0));
1778  CHECK(dot(wf_grad[1],wf_grad[1]) != Approx(0));
1779 
1780  hf_term = 0.0;
1781  pulay_term = 0.0;
1782  wf_grad = 0.0;
1783  RandomGenerator myrng;
1784  ham.setRandomGenerator(&myrng);
1785  ham.evaluateIonDerivs(elec,ions,*psi,hf_term,pulay_term,wf_grad);
1786 
1787  CHECK(dot(hf_term[0],hf_term[0]) != Approx(0));
1788  CHECK(dot(pulay_term[0],pulay_term[0]) != Approx(0));
1789  CHECK(dot(wf_grad[0],wf_grad[0]) != Approx(0));
1790 
1791  CHECK(dot(hf_term[1],hf_term[1]) != Approx(0));
1792  CHECK(dot(pulay_term[1],pulay_term[1]) != Approx(0));
1793  CHECK(dot(wf_grad[1],wf_grad[1]) != Approx(0));
1794 
1795 }*/
1796 
1797 /*TEST_CASE("Eloc_Derivatives:multislater_noj", "[hamiltonian]")
1798 {
1799  app_log() << "====Ion Derivative Test: Multislater No Jastrow====\n";
1800  using RealType = QMCTraits::RealType;
1801 
1802  Communicate* c;
1803  c = OHMMS::Controller;
1804 
1805  ParticleSet ions;
1806  ParticleSet elec;
1807 
1808  create_CN_particlesets(elec, ions);
1809 
1810  int Nions = ions.getTotalNum();
1811  int Nelec = elec.getTotalNum();
1812 
1813  HamiltonianFactory::PSetMap particle_set_map;
1814  HamiltonianFactory::PsiPoolType psi_map;
1815 
1816  particle_set_map["e"] = &elec;
1817  particle_set_map["ion0"] = &ions;
1818 
1819  HamiltonianFactory hf("h0", elec, particle_set_map, psi_map, c);
1820 
1821  WaveFunctionFactory wff(elec, particle_set_map, c);
1822  psi_map["psi0"] = &wff;
1823 
1824  const char* hamiltonian_xml = "<hamiltonian name=\"h0\" type=\"generic\" target=\"e\"> \
1825  <pairpot type=\"coulomb\" name=\"ElecElec\" source=\"e\" target=\"e\"/> \
1826  <pairpot type=\"coulomb\" name=\"IonIon\" source=\"ion0\" target=\"ion0\"/> \
1827  <pairpot name=\"PseudoPot\" type=\"pseudo\" source=\"ion0\" wavefunction=\"psi0\" format=\"xml\" algorithm=\"non-batched\"> \
1828  <pseudo elementType=\"C\" href=\"C.ccECP.xml\"/> \
1829  <pseudo elementType=\"N\" href=\"N.ccECP.xml\"/> \
1830  </pairpot> \
1831  </hamiltonian>";
1832 
1833  Libxml2Document doc;
1834  bool okay = doc.parseFromString(hamiltonian_xml);
1835  REQUIRE(okay);
1836 
1837  xmlNodePtr root = doc.getRoot();
1838  hf.put(root);
1839 
1840  Libxml2Document wfdoc;
1841  bool wfokay = wfdoc.parse("cn.msd-wfnoj.xml");
1842  REQUIRE(wfokay);
1843 
1844  xmlNodePtr wfroot = wfdoc.getRoot();
1845  wff.put(wfroot);
1846 
1847  TrialWaveFunction* psi = wff.getTWF();
1848  REQUIRE(psi != nullptr);
1849 
1850  //Output of WFTester Eloc test for this ion/electron configuration.
1851  //Logpsi: (-1.411499619826623686e+01,0.000000000000000000e+00)
1852  //HamTest Total -1.597690575658561407e+01
1853  //HamTest Kinetic 1.053500867576629574e+01
1854  //HamTest ElecElec 1.901556057075800865e+01
1855  //HamTest IonIon 9.621404531608845900e+00
1856  //HamTest LocalECP -6.783942829945100073e+01
1857  //HamTest NonLocalECP 1.269054876473223636e+01
1858 
1859  RealType logpsi = psi->evaluateLog(elec);
1860  CHECK(logpsi == Approx(-1.41149961982e+01));
1861 
1862  QMCHamiltonian& ham = *hf.getH();
1863 
1864  RealType eloc = ham.evaluateDeterministic(elec);
1865  enum observ_id
1866  {
1867  KINETIC = 0,
1868  LOCALECP,
1869  NONLOCALECP,
1870  ELECELEC,
1871  IONION
1872  };
1873  CHECK(eloc == Approx(-1.59769057565e+01));
1874  CHECK(ham.getObservable(ELECELEC) == Approx(1.90155605707e+01));
1875  CHECK(ham.getObservable(IONION) == Approx(9.62140453161e+00));
1876  CHECK(ham.getObservable(LOCALECP) == Approx(-6.78394282995e+01));
1877  CHECK(ham.getObservable(KINETIC) == Approx(1.05350086757e+01));
1878  CHECK(ham.getObservable(NONLOCALECP) == Approx(1.26905487647e+01));
1879 
1880  for (int i = 0; i < ham.sizeOfObservables(); i++)
1881  app_log() << " HamTest " << ham.getObservableName(i) << " " << ham.getObservable(i) << std::endl;
1882 
1883  //Now for the derivative tests
1884  ParticleSet::ParticleGradient wfgradraw;
1885  ParticleSet::ParticlePos hf_term;
1886  ParticleSet::ParticlePos pulay_term;
1887  ParticleSet::ParticlePos wf_grad;
1888 
1889  wfgradraw.resize(Nions);
1890  wf_grad.resize(Nions);
1891  hf_term.resize(Nions);
1892  pulay_term.resize(Nions);
1893 
1894  wfgradraw[0] = psi->evalGradSource(elec, ions, 0); //On the C atom.
1895  wfgradraw[1] = psi->evalGradSource(elec, ions, 1); //On the N atom.
1896 
1897  convert(wfgradraw[0], wf_grad[0]);
1898  convert(wfgradraw[1], wf_grad[1]);
1899 
1900  //This is not implemented yet. Uncomment to perform check after implementation.
1901  //Reference from finite differences on this configuration.
1902  //CHECK( wf_grad[0][0] == Approx(-1.7045200053189544));
1903  //CHECK( wf_grad[0][1] == Approx( 2.6980932676501368));
1904  //CHECK( wf_grad[0][2] == Approx( 6.5358393587011667));
1905  //CHECK( wf_grad[1][0] == Approx( 1.6322817486980055));
1906  //CHECK( wf_grad[1][1] == Approx( 0.0091648450606385));
1907  //CHECK( wf_grad[1][2] == Approx( 0.1031883398283639));
1908 
1909 
1910  //This is not implemented yet. Uncomment to perform check after implementation.
1911  //Kinetic Force
1912  //hf_term=0.0;
1913  //pulay_term=0.0;
1914  //(ham.getHamiltonian(KINETIC))->evaluateWithIonDerivsDeterministic(elec, ions, *psi, hf_term, pulay_term);
1915 //#if defined(MIXED_PRECISION)
1916  //CHECK( hf_term[0][0]+pulay_term[0][0] == Approx( 7.4631825180304636).epsilon(1e-4));
1917  //CHECK( hf_term[0][1]+pulay_term[0][1] == Approx( 26.0975954772035799).epsilon(1e-4));
1918  //CHECK( hf_term[0][2]+pulay_term[0][2] == Approx( 90.1646424427582218).epsilon(1e-4));
1919  //CHECK( hf_term[1][0]+pulay_term[1][0] == Approx( 3.8414153131327562).epsilon(1e-4));
1920  //CHECK( hf_term[1][1]+pulay_term[1][1] == Approx(-2.3504392874684754).epsilon(1e-4));
1921  //CHECK( hf_term[1][2]+pulay_term[1][2] == Approx( 4.7454048248241065) .epsilon(1e-4));
1922 //#else
1923  //CHECK( hf_term[0][0]+pulay_term[0][0] == Approx( 7.4631825180304636));
1924  //CHECK( hf_term[0][1]+pulay_term[0][1] == Approx( 26.0975954772035799));
1925  //CHECK( hf_term[0][2]+pulay_term[0][2] == Approx( 90.1646424427582218));
1926  //CHECK( hf_term[1][0]+pulay_term[1][0] == Approx( 3.8414153131327562));
1927  //CHECK( hf_term[1][1]+pulay_term[1][1] == Approx(-2.3504392874684754));
1928  //CHECK( hf_term[1][2]+pulay_term[1][2] == Approx( 4.7454048248241065));
1929 //#endif
1930  //This is not implemented yet. Uncomment to perform check after implementation.
1931  //NLPP Force
1932  // hf_term=0.0;
1933 // pulay_term=0.0;
1934 // double val=(ham.getHamiltonian(NONLOCALECP))->evaluateWithIonDerivsDeterministic(elec, ions, *psi, hf_term, pulay_term);
1935 //#if defined(MIXED_PRECISION)
1936 // CHECK( hf_term[0][0]+pulay_term[0][0] == Approx( 18.9414437404167302).epsilon(2e-4));
1937 // CHECK( hf_term[0][1]+pulay_term[0][1] == Approx(-42.9017371899931277).epsilon(2e-4));
1938 // CHECK( hf_term[0][2]+pulay_term[0][2] == Approx(-78.3304792483008328).epsilon(2e-4));
1939 // CHECK( hf_term[1][0]+pulay_term[1][0] == Approx( 1.2122162598160457).epsilon(2e-4));
1940 // CHECK( hf_term[1][1]+pulay_term[1][1] == Approx(-0.6163169101291999).epsilon(2e-4));
1941 // CHECK( hf_term[1][2]+pulay_term[1][2] == Approx(-3.2996553033015625).epsilon(2e-4));
1942 //#else
1943 // CHECK( hf_term[0][0]+pulay_term[0][0] == Approx( 18.9414437404167302));
1944 // CHECK( hf_term[0][1]+pulay_term[0][1] == Approx(-42.9017371899931277));
1945 // CHECK( hf_term[0][2]+pulay_term[0][2] == Approx(-78.3304792483008328));
1946 // CHECK( hf_term[1][0]+pulay_term[1][0] == Approx( 1.2122162598160457));
1947 // CHECK( hf_term[1][1]+pulay_term[1][1] == Approx(-0.6163169101291999));
1948 // CHECK( hf_term[1][2]+pulay_term[1][2] == Approx(-3.2996553033015625));
1949 //#endif
1950 }*/
1951 
1952 /*TEST_CASE("Eloc_Derivatives:multislater_wj", "[hamiltonian]")
1953 {
1954  app_log() << "====Ion Derivative Test: Multislater+Jastrow====\n";
1955  using RealType = QMCTraits::RealType;
1956 
1957  Communicate* c;
1958  c = OHMMS::Controller;
1959 
1960  ParticleSet ions;
1961  ParticleSet elec;
1962 
1963  create_CN_particlesets(elec, ions);
1964 
1965  int Nions = ions.getTotalNum();
1966  int Nelec = elec.getTotalNum();
1967 
1968  HamiltonianFactory::PSetMap particle_set_map;
1969  HamiltonianFactory::PsiPoolType psi_map;
1970 
1971  particle_set_map["e"] = &elec;
1972  particle_set_map["ion0"] = &ions;
1973 
1974  HamiltonianFactory hf("h0", elec, particle_set_map, psi_map, c);
1975 
1976  WaveFunctionFactory wff(elec, particle_set_map, c);
1977  psi_map["psi0"] = &wff;
1978 
1979  const char* hamiltonian_xml = "<hamiltonian name=\"h0\" type=\"generic\" target=\"e\"> \
1980  <pairpot type=\"coulomb\" name=\"ElecElec\" source=\"e\" target=\"e\"/> \
1981  <pairpot type=\"coulomb\" name=\"IonIon\" source=\"ion0\" target=\"ion0\"/> \
1982  <pairpot name=\"PseudoPot\" type=\"pseudo\" source=\"ion0\" wavefunction=\"psi0\" format=\"xml\" algorithm=\"non-batched\"> \
1983  <pseudo elementType=\"C\" href=\"C.ccECP.xml\"/> \
1984  <pseudo elementType=\"N\" href=\"N.ccECP.xml\"/> \
1985  </pairpot> \
1986  </hamiltonian>";
1987 
1988  Libxml2Document doc;
1989  bool okay = doc.parseFromString(hamiltonian_xml);
1990  REQUIRE(okay);
1991 
1992  xmlNodePtr root = doc.getRoot();
1993  hf.put(root);
1994 
1995  Libxml2Document wfdoc;
1996  bool wfokay = wfdoc.parse("cn.msd-wfj.xml");
1997  REQUIRE(wfokay);
1998 
1999  xmlNodePtr wfroot = wfdoc.getRoot();
2000  wff.put(wfroot);
2001 
2002  TrialWaveFunction* psi = wff.getTWF();
2003  REQUIRE(psi != nullptr);
2004 
2005  //Output of WFTester Eloc test for this ion/electron configuration.
2006  //Logpsi: (-8.693299948465634586e+00,0.000000000000000000e+00)
2007  //HamTest Total -1.752111246795173116e+01
2008  //HamTest Kinetic 9.187721666379577101e+00
2009  //HamTest ElecElec 1.901556057075800865e+01
2010  //HamTest IonIon 9.621404531608845900e+00
2011  //HamTest LocalECP -6.783942829945100073e+01
2012  //HamTest NonLocalECP 1.249362906275283969e+01
2013 
2014 
2015  RealType logpsi = psi->evaluateLog(elec);
2016  CHECK(logpsi == Approx(-8.69329994846e+00));
2017 
2018  QMCHamiltonian& ham = *hf.getH();
2019 
2020  RealType eloc = ham.evaluateDeterministic(elec);
2021  enum observ_id
2022  {
2023  KINETIC = 0,
2024  LOCALECP,
2025  NONLOCALECP,
2026  ELECELEC,
2027  IONION
2028  };
2029  CHECK(eloc == Approx(-1.75211124679e+01));
2030  CHECK(ham.getObservable(ELECELEC) == Approx(1.90155605707e+01));
2031  CHECK(ham.getObservable(IONION) == Approx(9.62140453161e+00));
2032  CHECK(ham.getObservable(LOCALECP) == Approx(-6.78394282995e+01));
2033  CHECK(ham.getObservable(KINETIC) == Approx(9.18772166638e+00));
2034  CHECK(ham.getObservable(NONLOCALECP) == Approx(1.24936290628e+01));
2035 
2036  for (int i = 0; i < ham.sizeOfObservables(); i++)
2037  app_log() << " HamTest " << ham.getObservableName(i) << " " << ham.getObservable(i) << std::endl;
2038 
2039  //Now for the derivative tests
2040  ParticleSet::ParticleGradient wfgradraw;
2041  ParticleSet::ParticlePos hf_term;
2042  ParticleSet::ParticlePos pulay_term;
2043  ParticleSet::ParticlePos wf_grad;
2044 
2045  wfgradraw.resize(Nions);
2046  wf_grad.resize(Nions);
2047  hf_term.resize(Nions);
2048  pulay_term.resize(Nions);
2049 
2050  wfgradraw[0] = psi->evalGradSource(elec, ions, 0); //On the C atom.
2051  wfgradraw[1] = psi->evalGradSource(elec, ions, 1); //On the N atom.
2052 
2053  convert(wfgradraw[0], wf_grad[0]);
2054  convert(wfgradraw[1], wf_grad[1]);
2055 
2056  //This is not implemented yet. Uncomment to perform check after implementation.
2057  //Reference from finite differences on this configuration.
2058 // CHECK( wf_grad[0][0] == Approx(-1.7052805961093040));
2059 // CHECK( wf_grad[0][1] == Approx( 2.8914116872336133));
2060 // CHECK( wf_grad[0][2] == Approx( 7.3963610874194776));
2061 // CHECK( wf_grad[1][0] == Approx( 2.0450537814298286));
2062 // CHECK( wf_grad[1][1] == Approx( 0.0742023428479399));
2063 // CHECK( wf_grad[1][2] == Approx(-1.6411356565271260));
2064 
2065  //This is not implemented yet. Uncomment to perform check after implementation.
2066  //Kinetic Force
2067 // hf_term=0.0;
2068 // pulay_term=0.0;
2069 // (ham.getHamiltonian(KINETIC))->evaluateWithIonDerivsDeterministic(elec, ions, *psi, hf_term, pulay_term);
2070 //#if defined(MIXED_PRECISION)
2071 // CHECK( hf_term[0][0]+pulay_term[0][0] == Approx( 4.1783687883878429).epsilon(1e-4));
2072 // CHECK( hf_term[0][1]+pulay_term[0][1] == Approx( 32.2193450745800192).epsilon(1e-4));
2073 // CHECK( hf_term[0][2]+pulay_term[0][2] == Approx(102.0214857307521896).epsilon(1e-4));
2074 // CHECK( hf_term[1][0]+pulay_term[1][0] == Approx( 4.5063296809644271).epsilon(1e-4));
2075 // CHECK( hf_term[1][1]+pulay_term[1][1] == Approx( -2.3360060461996568).epsilon(1e-4));
2076 // CHECK( hf_term[1][2]+pulay_term[1][2] == Approx( 2.9502526588842666).epsilon(1e-4));
2077 //#else
2078 // CHECK( hf_term[0][0]+pulay_term[0][0] == Approx( 4.1783687883878429));
2079 // CHECK( hf_term[0][1]+pulay_term[0][1] == Approx( 32.2193450745800192));
2080 // CHECK( hf_term[0][2]+pulay_term[0][2] == Approx(102.0214857307521896));
2081 // CHECK( hf_term[1][0]+pulay_term[1][0] == Approx( 4.5063296809644271));
2082 // CHECK( hf_term[1][1]+pulay_term[1][1] == Approx( -2.3360060461996568));
2083 // CHECK( hf_term[1][2]+pulay_term[1][2] == Approx( 2.9502526588842666));
2084 //#endif
2085  //This is not implemented yet. Uncomment to perform check after implementation.
2086  //NLPP Force
2087 // hf_term=0.0;
2088 // pulay_term=0.0;
2089 // double val=(ham.getHamiltonian(NONLOCALECP))->evaluateWithIonDerivsDeterministic(elec, ions, *psi, hf_term, pulay_term);
2090 //#if defined(MIXED_PRECISION)
2091 // CHECK( hf_term[0][0]+pulay_term[0][0] == Approx( 21.6829856774403140).epsilon(2e-4));
2092 // CHECK( hf_term[0][1]+pulay_term[0][1] == Approx(-43.4432406419382673).epsilon(2e-4));
2093 // CHECK( hf_term[0][2]+pulay_term[0][2] == Approx(-80.1356331911584618).epsilon(2e-4));
2094 // CHECK( hf_term[1][0]+pulay_term[1][0] == Approx( 0.9915030925178313).epsilon(2e-4));
2095 // CHECK( hf_term[1][1]+pulay_term[1][1] == Approx( -0.6012127592214256).epsilon(2e-4));
2096 // CHECK( hf_term[1][2]+pulay_term[1][2] == Approx( -2.7937129314814508).epsilon(2e-4));
2097 //#else
2098 // CHECK( hf_term[0][0]+pulay_term[0][0] == Approx( 21.6829856774403140));
2099 // CHECK( hf_term[0][1]+pulay_term[0][1] == Approx(-43.4432406419382673));
2100 // CHECK( hf_term[0][2]+pulay_term[0][2] == Approx(-80.1356331911584618));
2101 // CHECK( hf_term[1][0]+pulay_term[1][0] == Approx( 0.9915030925178313));
2102 // CHECK( hf_term[1][1]+pulay_term[1][1] == Approx( -0.6012127592214256));
2103 // CHECK( hf_term[1][2]+pulay_term[1][2] == Approx( -2.7937129314814508));
2104 //#endif
2105 }*/
2106 
2107 } // namespace qmcplusplus
qmcplusplus::Vector::resize
void resize(size_type n, Type_t val=Type_t())
Resize the container.
Definition: OhmmsVector.h:166
qmcplusplus::TrialWaveFunction::evaluateLog
RealType evaluateLog(ParticleSet &P)
evalaute the log (internally gradients and laplacian) of the trial wavefunction.
Definition: TrialWaveFunction.cpp:123
qmcplusplus::QMCHamiltonian::evaluateIonDerivsDeterministicFast
FullPrecRealType evaluateIonDerivsDeterministicFast(ParticleSet &P, ParticleSet &ions, TrialWaveFunction &psi_in, TWFFastDerivWrapper &psi_wrapper, ParticleSet::ParticlePos &dedr, ParticleSet::ParticlePos &wf_grad)
evaluate local energy and derivatives w.r.t ionic coordinates, but deterministically.
Definition: QMCHamiltonian.cpp:1097
qmcplusplus::ParticleSet::setName
void setName(const std::string &aname)
Definition: ParticleSet.h:237
Libxml2Document
class that handles xmlDoc
Definition: Libxml2Doc.h:76
qmcplusplus::QMCHamiltonian::getObservableName
std::string getObservableName(int i) const
return the name of the i-th observable
Definition: QMCHamiltonian.h:185
qmcplusplus::create_CN_Hamiltonian
QMCHamiltonian & create_CN_Hamiltonian(HamiltonianFactory &hf)
Definition: test_ion_derivs.cpp:141
qmcplusplus::SpeciesSet::addSpecies
int addSpecies(const std::string &aname)
When a name species does not exist, add a new species.
Definition: SpeciesSet.cpp:33
qmcplusplus
helper functions for EinsplineSetBuilder
Definition: Configuration.h:43
qmcplusplus::QMCTraits::RealType
QTBase::RealType RealType
Definition: Configuration.h:58
Libxml2Document::getXPathContext
xmlXPathContextPtr getXPathContext()
Definition: Libxml2Doc.cpp:100
qmcplusplus::QMCHamiltonian::getHamiltonian
OperatorBase * getHamiltonian(const std::string &aname)
return OperatorBase with the name aname
Definition: QMCHamiltonian.cpp:958
qmcplusplus::app_log
std::ostream & app_log()
Definition: OutputManager.h:65
qmcplusplus::create_CN_particlesets
void create_CN_particlesets(ParticleSet &elec, ParticleSet &ions)
Definition: test_ion_derivs.cpp:30
qmcplusplus::TEST_CASE
TEST_CASE("complex_helper", "[type_traits]")
Definition: test_complex_helper.cpp:38
qmcplusplus::HamiltonianFactory::PSetMap
std::map< std::string, const std::unique_ptr< ParticleSet > > PSetMap
Definition: HamiltonianFactory.h:31
Libxml2Document::getRoot
xmlNodePtr getRoot()
Definition: Libxml2Doc.h:88
qmcplusplus::convertToReal
void convertToReal(const T1 &in, T2 &out)
generic conversion from type T1 to type T2 using implicit conversion
Definition: ConvertToReal.h:32
qmcplusplus::QMCHamiltonian::getObservable
RealType getObservable(int i) const
return the value of the i-th observable
Definition: QMCHamiltonian.h:172
qmcplusplus::HamiltonianFactory::getH
QMCHamiltonian * getH() const
get targetH
Definition: HamiltonianFactory.h:58
qmcplusplus::QMCHamiltonian
Collection of Local Energy Operators.
Definition: QMCHamiltonian.h:49
qmcplusplus::SPOSet::ValueMatrix
OrbitalSetTraits< ValueType >::ValueMatrix ValueMatrix
Definition: SPOSet.h:50
qmcplusplus::ParticleSet::update
void update(bool skipSK=false)
update the internal data
Definition: ParticleSet.cpp:349
qmcplusplus::ParticleAttrib
Attaches a unit to a Vector for IO.
Definition: ParticleAttrib.h:33
OHMMS::Controller
Communicate * Controller
Global Communicator for a process.
Definition: Communicate.cpp:35
qmcplusplus::TWFFastDerivWrapper
TWFFastDerivWrapper is a wrapper class for TrialWavefunction that provides separate and low level acc...
Definition: TWFFastDerivWrapper.h:30
qmcplusplus::SpeciesSet::addAttribute
int addAttribute(const std::string &aname)
for a new attribute, allocate the data, !More often used to get the index of a species ...
Definition: SpeciesSet.cpp:45
OHMMS_DIM
#define OHMMS_DIM
Definition: config.h:64
qmcplusplus::WaveFunctionComponentBuilder::PSetMap
std::map< std::string, const std::unique_ptr< ParticleSet > > PSetMap
Definition: WaveFunctionComponentBuilder.h:43
OhmmsXPathObject
class to handle xmlXPathObject
Definition: Libxml2Doc.h:26
Communicate
Wrapping information on parallelism.
Definition: Communicate.h:68
qmcplusplus::lattice
CrystalLattice< OHMMS_PRECISION, OHMMS_DIM > lattice
Definition: test_SpinDensityNew.cpp:142
qmcplusplus::ParticleSet::addTable
int addTable(const ParticleSet &psrc, DTModes modes=DTModes::ALL_OFF)
add a distance table
Definition: ParticleSet.cpp:307
qmcplusplus::ParticleSet
Specialized paritlce class for atomistic simulations.
Definition: ParticleSet.h:55
qmcplusplus::OperatorBase::evaluateOneBodyOpMatrix
virtual void evaluateOneBodyOpMatrix(ParticleSet &P, const TWFFastDerivWrapper &psi, std::vector< ValueMatrix > &B)
Evaluate "B" matrix for observable.
Definition: OperatorBase.h:387
qmcplusplus::QMCTraits::ValueType
QTBase::ValueType ValueType
Definition: Configuration.h:60
qmcplusplus::WaveFunctionFactory::buildTWF
std::unique_ptr< TrialWaveFunction > buildTWF(xmlNodePtr cur, const RuntimeOptions &runtime_options)
read from xmlNode
Definition: WaveFunctionFactory.cpp:44
qmcplusplus::REQUIRE
REQUIRE(std::filesystem::exists(filename))
qmcplusplus::HamiltonianFactory
Factory class to build a many-body wavefunction.
Definition: HamiltonianFactory.h:28
qmcplusplus::HamiltonianFactory::put
bool put(xmlNodePtr cur)
read from xmlNode
Definition: HamiltonianFactory.cpp:429
qmcplusplus::WaveFunctionFactory
Factory class to build a many-body wavefunction.
Definition: WaveFunctionFactory.h:31
qmcplusplus::create_C_pbc_particlesets
void create_C_pbc_particlesets(ParticleSet &elec, ParticleSet &ions)
Definition: test_ion_derivs.cpp:95
qmcplusplus::SPOSet::ValueVector
OrbitalSetTraits< ValueType >::ValueVector ValueVector
Definition: SPOSet.h:49
qmcplusplus::TrialWaveFunction::evalGradSource
GradType evalGradSource(ParticleSet &P, ParticleSet &source, int iat)
Returns the logarithmic gradient of the trial wave function with respect to the iat^th atom of the so...
Definition: TrialWaveFunction.cpp:582
qmcplusplus::QMCHamiltonian::sizeOfObservables
int sizeOfObservables() const
return the size of observables
Definition: QMCHamiltonian.h:168
qmcplusplus::QMCHamiltonian::evaluateIonDerivsDeterministic
FullPrecRealType evaluateIonDerivsDeterministic(ParticleSet &P, ParticleSet &ions, TrialWaveFunction &psi, ParticleSet::ParticlePos &hf_terms, ParticleSet::ParticlePos &pulay_terms, ParticleSet::ParticlePos &wf_grad)
evaluate local energy and derivatives w.r.t ionic coordinates, but deterministically.
Definition: QMCHamiltonian.cpp:922
qmcplusplus::QMCHamiltonian::evaluateDeterministic
FullPrecRealType evaluateDeterministic(ParticleSet &P)
evaluate Local Energy deterministically.
Definition: QMCHamiltonian.cpp:557
qmcplusplus::XMLParticleParser::readXML
bool readXML(xmlNodePtr cur)
process xmlnode <particleset/> which contains everything about the particle set to initialize ...
Definition: XMLParticleIO.cpp:90
qmcplusplus::ParticleSet::R
ParticlePos R
Position.
Definition: ParticleSet.h:79
qmcplusplus::HamiltonianFactory::PsiPoolType
std::map< std::string, const std::unique_ptr< TrialWaveFunction > > PsiPoolType
Definition: HamiltonianFactory.h:32
qmcplusplus::ParticleSet::getSpeciesSet
SpeciesSet & getSpeciesSet()
retrun the SpeciesSet of this particle set
Definition: ParticleSet.h:231
qmcplusplus::ParticleSet::create
void create(const std::vector< int > &agroup)
create grouped particles
Definition: ParticleSet.cpp:125
qmcplusplus::OperatorBase
An abstract class for Local Energy operators.
Definition: OperatorBase.h:59
RealType
QMCTraits::RealType RealType
Definition: qmcfinitesize.cpp:47
qmcplusplus::SPOSet::GradVector
OrbitalSetTraits< ValueType >::GradVector GradVector
Definition: SPOSet.h:51
qmcplusplus::TrialWaveFunction
Class to represent a many-body trial wave function.
Definition: TrialWaveFunction.h:60
Libxml2Document::parseFromString
bool parseFromString(const std::string_view data)
Definition: Libxml2Doc.cpp:204
qmcplusplus::CHECK
CHECK(log_values[0]==ComplexApprox(std::complex< double >{ 5.603777579195571, -6.1586603331188225 }))
qmcplusplus::PtclOnLatticeTraits::ParticlePos
ParticleAttrib< SingleParticlePos > ParticlePos
Definition: Configuration.h:92
Libxml2Document::parse
bool parse(const std::string &fname)
Definition: Libxml2Doc.cpp:180
qmcplusplus::dot
Tensor< typename BinaryReturn< T1, T2, OpMultiply >::Type_t, D > dot(const AntiSymTensor< T1, D > &lhs, const AntiSymTensor< T2, D > &rhs)
Definition: AntiSymTensor.h:520
qmcplusplus::ValueType
LatticeGaussianProduct::ValueType ValueType
Definition: LatticeGaussianProduct.cpp:20
qmcplusplus::PtclOnLatticeTraits::ParticleGradient
ParticleAttrib< QTFull::GradType > ParticleGradient
Definition: Configuration.h:95
qmcplusplus::ParticleSet::createSK
void createSK()
create Structure Factor with PBCs
Definition: ParticleSet.BC.cpp:29
qmcplusplus::SpeciesSet
Custom container for set of attributes for a set of species.
Definition: SpeciesSet.h:33
B
double B(double x, int k, int i, const std::vector< double > &t)
Definition: soecp_eval_reference.cpp:27
qmcplusplus::QMCHamiltonian::setRandomGenerator
void setRandomGenerator(RandomBase< FullPrecRealType > *rng)
Definition: QMCHamiltonian.cpp:986
RandomGenerator.h
Declare a global Random Number Generator.
qmcplusplus::OperatorBase::evaluateOneBodyOpMatrixForceDeriv
virtual void evaluateOneBodyOpMatrixForceDeriv(ParticleSet &P, ParticleSet &source, const TWFFastDerivWrapper &psi, const int iat, std::vector< std::vector< ValueMatrix >> &Bforce)
Evaluate "dB/dR" matrices for observable.
Definition: OperatorBase.h:402
QMCHamiltonian.h
Declaration of QMCHamiltonian.
qmcplusplus::TrialWaveFunction::initializeTWFFastDerivWrapper
void initializeTWFFastDerivWrapper(const ParticleSet &P, TWFFastDerivWrapper &twf) const
Initialize a TWF wrapper for fast derivative evaluation.
Definition: TrialWaveFunction.cpp:1274
qmcplusplus::QMCHamiltonian::evaluateIonDerivs
FullPrecRealType evaluateIonDerivs(ParticleSet &P, ParticleSet &ions, TrialWaveFunction &psi, ParticleSet::ParticlePos &hf_terms, ParticleSet::ParticlePos &pulay_terms, ParticleSet::ParticlePos &wf_grad)
evaluate local energy and derivatives w.r.t ionic coordinates.
Definition: QMCHamiltonian.cpp:900