QMCPACK
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OneBodyDensityMatricesTests< T > Class Template Reference
+ Collaboration diagram for OneBodyDensityMatricesTests< T >:

Public Types

using Evaluators = OneBodyDensityMatricesInput::Evaluator
 
using Integrators = OneBodyDensityMatricesInput::Integrator
 
using Sampling = OneBodyDensityMatrices::Sampling
 
using MCPWalker = OneBodyDensityMatrices::MCPWalker
 
using Data = OneBodyDensityMatrices::Data
 
using Real = Data::value_type
 

Public Member Functions

void testCopyConstructor (const OneBodyDensityMatrices &obdm)
 
 OneBodyDensityMatricesTests ()=default
 
void testGenerateSamples (ValidOneBodyDensityMatricesInput::valid input, OneBodyDensityMatrices &obdm, ParticleSet &pset_target, StdRandom< T > &rng)
 
void testGenerateSamplesForSpinor (ValidOneBodyDensityMatricesInput::valid input, OneBodyDensityMatrices &obdm, ParticleSet &pset_target, StdRandom< T > &rng)
 
void checkData (Real *ref_in, Real *test_in, size_t size)
 Checking approximate equality for complex valued data as two reals is not consistent with testing practices elsewhere in the code. More...
 
void testAccumulate (OneBodyDensityMatrices &obdm, RefVector< MCPWalker > &walkers, RefVector< ParticleSet > &psets, RefVector< TrialWaveFunction > &twfcs, StdRandom< T > &rng)
 no change test for accumulate More...
 
void testEvaluateMatrix (OneBodyDensityMatrices &obdm, ParticleSet &pset, TrialWaveFunction &trial_wavefunction, MCPWalker &walker, StdRandom< T > &rng)
 no change test for evaluateMatrix. More...
 
void testRegisterAndWrite (OneBodyDensityMatrices &obdm)
 
void dumpData (OneBodyDensityMatrices &obdm)
 

Private Member Functions

Data getEvaluateMatrixData (OBDMI::Integrator integrator)
 
Data getAccumulateData ()
 
Data getUniqueSpinData ()
 

Detailed Description

template<typename T>
class qmcplusplus::testing::OneBodyDensityMatricesTests< T >

Definition at line 34 of file OneBodyDensityMatrices.h.

Member Typedef Documentation

◆ Data

using Data = OneBodyDensityMatrices::Data

Definition at line 65 of file test_OneBodyDensityMatrices.cpp.

◆ Evaluators

using Evaluators = OneBodyDensityMatricesInput::Evaluator

Definition at line 61 of file test_OneBodyDensityMatrices.cpp.

◆ Integrators

using Integrators = OneBodyDensityMatricesInput::Integrator

Definition at line 62 of file test_OneBodyDensityMatrices.cpp.

◆ MCPWalker

using MCPWalker = OneBodyDensityMatrices::MCPWalker

Definition at line 64 of file test_OneBodyDensityMatrices.cpp.

◆ Real

using Real = Data::value_type

Definition at line 66 of file test_OneBodyDensityMatrices.cpp.

◆ Sampling

using Sampling = OneBodyDensityMatrices::Sampling

Definition at line 63 of file test_OneBodyDensityMatrices.cpp.

Constructor & Destructor Documentation

◆ OneBodyDensityMatricesTests()

OneBodyDensityMatricesTests ( )
default

Member Function Documentation

◆ checkData()

void checkData ( Real *  ref_in,
Real *  test_in,
size_t  size 
)
inline

Checking approximate equality for complex valued data as two reals is not consistent with testing practices elsewhere in the code.

Values that are slightly off may now fall in approximation limit properly.

The smell from OperatorEstBase continuing the tradition of packing everything into a Real buffer is not lost on me.

Definition at line 118 of file test_OneBodyDensityMatrices.cpp.

References qmcplusplus::CHECK(), and qmcplusplus::Units::charge::e.

Referenced by OneBodyDensityMatricesTests< T >::testAccumulate(), OneBodyDensityMatricesTests< T >::testEvaluateMatrix(), and OneBodyDensityMatricesTests< T >::testRegisterAndWrite().

119  {
120  if constexpr (IsComplex_t<OneBodyDensityMatrices::Value>::value)
121  {
122  size /= 2;
123  auto* ref_data = reinterpret_cast<std::complex<Real>*>(ref_in);
124  auto* test_data = reinterpret_cast<std::complex<Real>*>(test_in);
125  for (size_t id = 0; id < size; id += 2)
126 #if defined(MIXED_PRECISION)
127  CHECK(ref_data[id] == ComplexApprox(test_data[id]).epsilon(6e-4));
128 #else
129  CHECK(ref_data[id] == ComplexApprox(test_data[id]));
130 #endif
131  }
132  else
133  {
134  for (size_t id = 0; id < size; ++id)
135 #if defined(MIXED_PRECISION)
136  CHECK(ref_in[id] == Approx(test_in[id]).epsilon(1e-4));
137 #else
138  CHECK(ref_in[id] == Approx(test_in[id]));
139 #endif
140  }
141  }
qmcplusplus::CHECK
CHECK(log_values[0]==ComplexApprox(std::complex< double >{ 5.603777579195571, -6.1586603331188225 }))

◆ dumpData()

void dumpData ( OneBodyDensityMatrices &  obdm)
inline

Definition at line 224 of file test_OneBodyDensityMatrices.cpp.

References OperatorEstBase::data_.

Referenced by qmcplusplus::TEST_CASE().

225  {
226  std::cout << "Here is what is in your OneBodyDensityMatrices:\n" << NativePrint(obdm.data_) << '\n';
227  }

◆ getAccumulateData()

OneBodyDensityMatricesTests< T >::Data getAccumulateData ( )
private

Definition at line 974 of file test_OneBodyDensityMatrices.cpp.

Referenced by OneBodyDensityMatricesTests< T >::testAccumulate().

975 {
976  Data data;
977  if constexpr (IsComplex_t<OneBodyDensityMatrices::Value>::value)
978  {
979  data = {
980  2.9291234638, 0.0000000000, -0.2132989360, 0.0745674664, 0.6575312763, -0.0241892145, 0.2532299248,
981  -0.0000000109, -1.1240579737, 0.0000000028, -0.1397854178, 0.1645671318, 0.1881583956, 0.1222590747,
982  -0.0019595386, 0.0000000000, -0.2132989360, -0.0745674664, 3.1431572436, -0.0000000000, 0.4556655323,
983  -0.0032110369, 0.0525287831, 0.0018092687, -0.1435885589, 0.0345014350, 0.1530394508, 0.2388837829,
984  -0.1875535298, 0.1030355338, -0.1497527705, -0.0024706633, 0.6575312763, 0.0241892145, 0.4556655323,
985  0.0032110369, 3.1711078068, 0.0000000000, -0.0159540742, -0.0059570373, -0.3042315457, 0.0162837209,
986  -0.2911526549, 0.0615081334, 0.4400568181, 0.0798583623, 0.0217861975, 0.0169827532, 0.2532299248,
987  0.0000000109, 0.0525287831, -0.0018092687, -0.0159540742, 0.0059570373, 3.4070503585, 0.0000000000,
988  0.8103626817, 0.0000000056, -0.0952865678, -0.2711773981, 0.1282606987, -0.2014612680, 0.4847746576,
989  -0.0000000011, -6.0458119707, 0.0000000067, 5.8517166367, -2.3147839762, -20.4116215167, 0.6636152886,
990  -7.3052152124, 0.0000005920, -5.9833739861, 0.0000001586, 0.4080623680, -5.2593437195, -0.5492733308,
991  -3.9072369333, 3.6961289593, 0.0000000740, 0.9493241103, 1.5333691280, -1.1621879823, -3.5401562485,
992  2.3633267850, 2.7990104110, 3.6921767198, -1.5637638719, 0.9327053281, 0.8055850013, -1.3612795276,
993  -0.3390817263, -0.6755117159, 0.5662076117, 0.3702207032, -1.8456735112, -1.2778398461, 1.1391606465,
994  0.8788742485, -3.0888907845, -2.2904629312, 2.2770067320, -4.9698620698, -1.1617407073, -1.2554700698,
995  0.5984800818, -0.6755119158, -0.3616944760, -0.9538525628, 0.3390815677, -0.4983361691, -1.3711756489,
996  -4.0798709203, -0.0000000000, 2.9144861374, -1.2298470587, -10.8447153218, 0.3305180969, -10.0697430530,
997  0.0000001859, -3.4632636632, 0.0000000419, 0.1108403565, -1.6391623703, -0.1491970188, -1.2177557551,
998  -0.5534367488, 0.0000000000, 2.9291234638, -0.0000000000, -0.2132989360, 0.0745674664, 0.6575312763,
999  -0.0241892145, 0.2532299248, -0.0000000109, -1.1240579737, 0.0000000028, -0.1397854178, 0.1645671318,
1000  0.1881583956, 0.1222590747, -0.0019595386, 0.0000000000, -0.2132989360, -0.0745674664, 3.1431572436,
1001  0.0000000000, 0.4556655323, -0.0032110369, 0.0525287831, 0.0018092687, -0.1435885589, 0.0345014350,
1002  0.1530394508, 0.2388837829, -0.1875535298, 0.1030355338, -0.1497527705, -0.0024706633, 0.6575312763,
1003  0.0241892145, 0.4556655323, 0.0032110369, 3.1711078068, 0.0000000000, -0.0159540742, -0.0059570373,
1004  -0.3042315457, 0.0162837209, -0.2911526549, 0.0615081334, 0.4400568181, 0.0798583623, 0.0217861975,
1005  0.0169827532, 0.2532299248, 0.0000000109, 0.0525287831, -0.0018092687, -0.0159540742, 0.0059570373,
1006  3.4070503585, -0.0000000000, 0.8103626817, 0.0000000056, -0.0952865678, -0.2711773981, 0.1282606987,
1007  -0.2014612680, 0.4847746576, -0.0000000011, -0.0535485614, 0.0000000456, -0.2634589697, -0.4273305284,
1008  -3.7681731806, -0.0298776483, 6.3003941549, -0.0000001048, 2.5146140015, -0.0000000790, 0.2019179652,
1009  0.3783014377, -0.2717920962, 0.2810452661, -0.2195164577, -0.0000000335, 0.8248473372, -0.0302759687,
1010  0.0564839927, 0.0627061848, 0.3233263517, -2.6372267985, -0.7480447015, 4.8497448204, -0.3290319572,
1011  1.3407680257, 1.0988018851, -0.0721739419, 0.8942277438, 0.9612852986, -0.2616888674, 0.6620697600,
1012  -1.1102874022, -0.0224924193, 0.5422928928, -0.0307012816, -0.4413043984, -1.9024908391, 1.0069071996,
1013  3.6029399491, 0.4428940955, 0.9960743917, 0.8942278339, -0.9177543595, 0.5594585213, 0.0721740209,
1014  0.3522468123, 0.4918604753, -2.1530368296, 0.0000000000, -0.4899613886, 0.0492231475, 0.4340461159,
1015  -0.0555640559, -5.8227729586, -0.0000000037, -0.9649526524, -0.0000000466, 0.6122771455, 0.4591252615,
1016  -0.8241569084, 0.3410902494, -0.4924760260, 0.0000000000,
1017  };
1018  }
1019  else if constexpr (std::is_floating_point<OneBodyDensityMatrices::Value>::value)
1020  {
1021  data = {
1022  2.9418870316, -0.0730367697, 0.2825942788, -0.0482128086, -0.4076353925, 0.0565848266, 1.1815582427,
1023  0.1397691924, -0.0730367697, 3.4212182000, 0.8908985700, 0.2575937162, -0.1332837838, 0.5354984573,
1024  0.0223089765, -0.4943417103, 0.2825942788, 0.8908985700, 3.2846114781, 0.2100203992, -0.2969335200,
1025  -0.0668884727, 0.7393865326, 0.0744676157, -0.0482128086, 0.2575937162, 0.2100203992, 2.7804644672,
1026  0.1479959718, -0.2108628317, -0.1058624903, 0.1094655214, -10.4814218220, -2.7285795717, -29.9852578068,
1027  0.7835860171, 3.1523292003, -6.8371790968, -5.0309586919, 7.6730591933, -0.5950386079, 2.9929684361,
1028  0.1106432525, 6.0237785519, -0.6494115783, 0.8415771440, 0.5782321647, 0.4242339082, -3.6209466698,
1029  1.7496134966, -6.8014176733, -1.2619245515, 0.8164606643, -0.6836185979, -1.7382138253, 1.3061371959,
1030  -5.8646902639, -2.1311266822, -17.1140445213, -5.8610844090, 2.2307905583, -4.2035012366, -3.0671418156,
1031  3.5223740553, 2.9418870316, -0.0730367697, 0.2825942788, -0.0482128086, -0.4076353925, 0.0565848266,
1032  1.1815582427, 0.1397691924, -0.0730367697, 3.4212182000, 0.8908985700, 0.2575937162, -0.1332837838,
1033  0.5354984573, 0.0223089765, -0.4943417103, 0.2825942788, 0.8908985700, 3.2846114781, 0.2100203992,
1034  -0.2969335200, -0.0668884727, 0.7393865326, 0.0744676157, -0.0482128086, 0.2575937162, 0.2100203992,
1035  2.7804644672, 0.1479959718, -0.2108628317, -0.1058624903, 0.1094655214, 0.8730451012, 1.0231657997,
1036  -2.5208434318, 3.9689595744, 0.5349419029, 0.5691939230, -0.9648631708, -0.9783541221, 0.3220945960,
1037  -0.8712038765, 1.5289446738, -4.6535453897, 1.2120349971, 0.7055562347, 2.1390028670, -0.7203237486,
1038  -1.3012372435, -0.5715963470, 0.5311792927, -1.7615315077, 0.5661913908, 0.2251863434, 0.8706914019,
1039  -0.1236678876, -2.9956864970, -1.7155487648, -1.2654380257, -4.2335858349, 1.4018920220, -0.0193915347,
1040  -0.1188045474, -0.0461947842,
1041  };
1042  }
1043  return data;
1044 }

◆ getEvaluateMatrixData()

OneBodyDensityMatricesTests< T >::Data getEvaluateMatrixData ( OBDMI::Integrator  integrator)
private

Definition at line 562 of file test_OneBodyDensityMatrices.cpp.

References OneBodyDensityMatricesInput::DENSITY, OneBodyDensityMatricesInput::UNIFORM, and OneBodyDensityMatricesInput::UNIFORM_GRID.

Referenced by OneBodyDensityMatricesTests< T >::testEvaluateMatrix().

564 {
565  Data data;
566  switch (integrator)
567  {
568  case OBDMI::Integrator::UNIFORM_GRID: {
569  if constexpr (IsComplex_t<OneBodyDensityMatrices::Value>::value)
570  {
571  data = {
572  0.8559739634, -2.775557562e-16, -0.0009312358165, -0.0002137464399, -0.00188481782, -0.00010560363,
573  -0.1690957318, 4.68545619e-11, 0.2135706414, 4.229001871e-11, -0.0003234768609, -0.0008471008737,
574  0.0004354250735, -0.000629313951, 0.2632686421, -4.718447855e-16, -0.0009312358165, 0.0002137464399,
575  0.6904253737, -5.551115123e-17, -2.29895663e-05, -6.759071163e-05, 8.571154293e-05, -2.029129991e-05,
576  -0.0002755957962, 6.15929991e-05, 0.01997752724, -0.03959823579, -0.03441868427, -0.03703684606,
577  -0.000228978625, 5.163016816e-05, -0.00188481782, 0.00010560363, -2.29895663e-05, 6.759071163e-05,
578  0.6910137193, 1.110223025e-15, 0.0001789239062, -9.720928471e-06, -0.0005431524679, 3.125021981e-05,
579  -0.0370646689, -0.03445096274, 0.03964615719, -0.02000771091, -0.0004552815242, 2.596515681e-05,
580  -0.1690957318, -4.685549171e-11, 8.571154293e-05, 2.029129991e-05, 0.0001789239062, 9.720928472e-06,
581  0.6510614284, 4.996003611e-16, -0.3264829535, -1.120145643e-11, -1.628936668e-05, -5.104526467e-05,
582  2.191572411e-05, -3.7934521e-05, -0.1113259098, -1.13588236e-11, 0.9949076208, 5.254666641e-08,
583  0.09716631627, -0.008698974489, -0.07670746649, 0.01101924465, -1.054191923, -1.009885029e-07,
584  0.6429960606, 5.478465426e-08, 0.006654585037, -0.003422468497, -0.008957381204, -0.002542568933,
585  0.3883611988, 2.492687778e-08, -0.2567403319, -2.274337275, -0.070057294, -2.130173974,
586  -0.185057423, -2.774684629, 0.494079399, 4.39071663, -0.2679771972, -2.380684367,
587  -0.2537442403, 0.1010428549, -0.2026493778, -0.04440749192, -0.1216357873, -1.078602297,
588  0.345585874, -1.689635575, 0.7414178343, -1.48274947, 0.742418168, -1.971367257,
589  -0.6650567573, 3.261922039, 0.3607112874, -1.768642232, -0.202649463, -0.01653546255,
590  -0.1315184346, -0.1010429096, 0.1637281089, -0.8013080665, -1.915594805, -3.652633751e-14,
591  -2.106812279, -0.3174159872, -2.798953942, -0.2389235612, 4.203062081, 7.690383574e-08,
592  -2.237403378, -1.095805402e-08, 0.05937990357, 0.2648259866, -0.0799285254, 0.196742672,
593  -0.9570615415, -1.670885652e-14, 0.8559739634, 5.551115123e-17, -0.0009312358165, -0.0002137464399,
594  -0.00188481782, -0.00010560363, -0.1690957318, 4.685551946e-11, 0.2135706414, 4.229011585e-11,
595  -0.0003234768609, -0.0008471008737, 0.0004354250735, -0.000629313951, 0.2632686421, -3.330669074e-16,
596  -0.0009312358165, 0.0002137464399, 0.6904253737, -5.551115123e-17, -2.29895663e-05, -6.759071163e-05,
597  8.571154293e-05, -2.029129991e-05, -0.0002755957962, 6.15929991e-05, 0.01997752724, -0.03959823579,
598  -0.03441868427, -0.03703684606, -0.000228978625, 5.163016816e-05, -0.00188481782, 0.00010560363,
599  -2.29895663e-05, 6.759071163e-05, 0.6910137193, 5.551115123e-17, 0.0001789239062, -9.720928471e-06,
600  -0.0005431524679, 3.125021981e-05, -0.0370646689, -0.03445096274, 0.03964615719, -0.02000771091,
601  -0.0004552815242, 2.596515681e-05, -0.1690957318, -4.68551864e-11, 8.571154293e-05, 2.029129991e-05,
602  0.0001789239062, 9.720928471e-06, 0.6510614284, 1.665334537e-16, -0.3264829535, -1.12007903e-11,
603  -1.628936668e-05, -5.104526467e-05, 2.191572411e-05, -3.7934521e-05, -0.1113259098, -1.13588583e-11,
604  -0.1398697498, 1.676108652e-08, 0.009839305325, -0.03110873861, -0.2743146761, 0.001115813703,
605  0.8078232309, 7.208311281e-09, -0.3939381356, 7.358152143e-10, 0.01322489101, 0.01202117753,
606  -0.01780140861, 0.008930678923, -0.1179882345, 4.657475086e-09, 0.1004197767, -0.3872746911,
607  -0.4631185606, -0.1267234616, 0.251940383, 0.3432366261, 0.1357909209, 0.1882467853,
608  -0.04657813737, -0.1481318675, -0.01754424248, -0.008096072777, 0.04046503369, 0.04321394303,
609  0.01594660416, -0.1297942252, -0.1351702458, -0.2877115343, 0.5308175294, -0.1497099916,
610  -0.302802717, 0.3542104112, -0.1827815947, 0.1398510191, 0.06269657586, -0.1100491288,
611  0.04046503056, -0.0383308965, -0.04195025864, 0.008096072041, -0.02146496291, -0.09642585851,
612  1.583358633, 5.551115123e-15, 0.5400010285, 0.09966977815, 0.8788816574, 0.06123897411,
613  -2.364549544, -2.291840495e-08, 1.339153745, 3.484556643e-09, -0.02316768222, -0.0762631529,
614  0.03118495745, -0.05665686084, 0.6842069691, 1.720845688e-15,
615  };
616  }
617  else if constexpr (std::is_floating_point<OneBodyDensityMatrices::Value>::value)
618  {
619  data = {
620  0.4279869817, -0.0005724911282, -0.0009952107251, -0.08454786586, 0.1067853207, -0.0005852888673,
621  -9.694443874e-05, 0.131634321, -0.0005724911282, 0.3452101128, 0.07732509099, 5.299452569e-05,
622  -0.0001685944122, -0.01345751284, -0.03081850011, -0.0001403043966, -0.0009952107251, 0.07732509099,
623  0.3455042856, 9.430886761e-05, -0.0002871986719, -0.03308358791, 0.006219573346, -0.0002406233405,
624  -0.08454786586, 5.299452569e-05, 9.430886761e-05, 0.3255307142, -0.1632414767, -3.366691551e-05,
625  -8.009937089e-06, -0.0556629549, 0.4974537841, 0.04423363063, -0.03284416792, -0.5270959104,
626  0.3214980027, 0.001616059574, -0.005749976824, 0.1941805869, 1.008798472, 0.9822905645,
627  1.251738209, -1.948318603, 1.056353583, -0.1335433475, -0.04654405447, 0.4784832548,
628  1.017610724, 1.176381561, 1.414874433, -1.963489414, 1.064676762, -0.1520816495,
629  -0.05908794817, 0.4825180877, -0.9577974025, -1.212114133, -1.518938752, 2.101531079,
630  -1.118701694, 0.1621029451, 0.05840707331, -0.4785307708, 0.4279869817, -0.0005724911282,
631  -0.0009952107251, -0.08454786586, 0.1067853207, -0.0005852888673, -9.694443874e-05, 0.131634321,
632  -0.0005724911282, 0.3452101128, 0.07732509099, 5.299452569e-05, -0.0001685944122, -0.01345751284,
633  -0.03081850011, -0.0001403043966, -0.0009952107251, 0.07732509099, 0.3455042856, 9.430886761e-05,
634  -0.0002871986719, -0.03308358791, 0.006219573346, -0.0002406233405, -0.08454786586, 5.299452569e-05,
635  9.430886761e-05, 0.3255307142, -0.1632414767, -3.366691551e-05, -8.00993709e-06, -0.0556629549,
636  -0.06993488329, -0.01063469842, -0.1365994325, 0.4039116172, -0.1969690692, 0.01262303497,
637  -0.004435365783, -0.05899411958, 0.2438472339, -0.1415980475, -0.09314308211, -0.0262279326,
638  0.05077686603, 0.01074587779, 0.0101183853, 0.07287041467, 0.07627064426, 0.3044594466,
639  -0.2645758779, -0.1613163063, 0.08637285105, 0.01857458999, -0.04049312511, 0.0374804478,
640  0.7916793164, 0.3198354033, 0.4700603157, -1.182274783, 0.6695768741, -0.04971541756,
641  -0.01273595169, 0.3421034845,
642  };
643  }
644  break;
645  }
646  case OBDMI::Integrator::UNIFORM: {
647  if constexpr (IsComplex_t<OneBodyDensityMatrices::Value>::value)
648  {
649  data = {
650  0.8261941614, 0,
651  -0.04207477301, -0.01042641052,
652  -0.09193944978, -0.004771495112,
653  -0.1577639198, 2.251655112e-09,
654  0.2529218804, -3.528230208e-10,
655  0.01395852521, -0.01381912806,
656  -0.01878889069, -0.0102664046,
657  0.2669242402, -1.665334537e-16,
658  -0.04207477301, 0.01042641052,
659  0.7237235295, -2.220446049e-16,
660  -0.1362791782, 0.02883929086,
661  -0.0345711543, -0.01578687034,
662  0.07089423603, 0.01585967312,
663  0.06197413691, -0.0673375704,
664  -0.07846982731, -0.0428311471,
665  0.03401975498, 0.01636340115,
666  -0.09193944978, 0.004771495112,
667  -0.1362791782, -0.02883929086,
668  0.4726910113, 3.330669074e-16,
669  0.1392076512, 0.003920553607,
670  -0.1398496516, -0.008039785222,
671  0.02312496202, 0.01413794966,
672  -0.04626371454, 0.02462349008,
673  -0.1442914533, -0.003858018529,
674  -0.1577639198, -2.251654918e-09,
675  -0.0345711543, 0.01578687034,
676  0.1392076512, -0.003920553607,
677  0.6406077933, -2.220446049e-16,
678  -0.3821572706, -6.950154341e-11,
679  -0.03309714608, -0.006729454624,
680  0.04455046481, -0.004999419621,
681  -0.06308963653, -2.521567177e-09,
682  0.9566798997, 3.993940545e-08,
683  0.1287007623, -0.03913606336,
684  -0.3450997639, 0.01459536453,
685  -1.049841949, -8.448363198e-08,
686  0.7807572133, 5.406439579e-08,
687  0.0636014061, -0.0144126824,
688  -0.08561076546, -0.01070736661,
689  0.3453233488, 7.91976143e-09,
690  -0.1652425535, -1.673204981,
691  -0.2864309551, -1.827550661,
692  0.1092013893, -0.4672139335,
693  0.4181616684, 3.856599084,
694  -0.2678120582, -2.450374785,
695  -0.1661115247, -0.5147466032,
696  0.03950582141, 0.7348504126,
697  -0.01780951734, -0.3040424203,
698  0.2224251057, -1.243046364,
699  0.4872309759, -1.334778155,
700  0.2833545206, -0.2677130338,
701  -0.5628674436, 2.865118995,
702  0.3604889296, -1.820416191,
703  0.03950573518, -0.4243869589,
704  -0.1899388751, 0.5147465492,
705  0.02397254984, -0.2258771884,
706  -1.317725416, -2.642330799e-14,
707  -1.83826268, -0.06023003292,
708  -0.5311043355, -0.2084686282,
709  3.662896282, 2.914568187e-08,
710  -2.270465021, 2.617466888e-08,
711  -0.5283222051, 0.08433855146,
712  0.7111490664, 0.06265614476,
713  -0.1773974531, -2.775557562e-15,
714  0.8261941614, -5.551115123e-17,
715  -0.04207477301, -0.01042641052,
716  -0.09193944978, -0.004771495112,
717  -0.1577639198, 2.251654183e-09,
718  0.2529218804, -3.528226322e-10,
719  0.01395852521, -0.01381912806,
720  -0.01878889069, -0.0102664046,
721  0.2669242402, -1.942890293e-16,
722  -0.04207477301, 0.01042641052,
723  0.7237235295, -2.220446049e-16,
724  -0.1362791782, 0.02883929086,
725  -0.0345711543, -0.01578687034,
726  0.07089423603, 0.01585967312,
727  0.06197413691, -0.0673375704,
728  -0.07846982731, -0.0428311471,
729  0.03401975498, 0.01636340115,
730  -0.09193944978, 0.004771495112,
731  -0.1362791782, -0.02883929086,
732  0.4726910113, 5.551115123e-17,
733  0.1392076512, 0.003920553607,
734  -0.1398496516, -0.008039785222,
735  0.02312496202, 0.01413794966,
736  -0.04626371454, 0.02462349008,
737  -0.1442914533, -0.003858018529,
738  -0.1577639198, -2.251654516e-09,
739  -0.0345711543, 0.01578687034,
740  0.1392076512, -0.003920553607,
741  0.6406077933, -1.665334537e-16,
742  -0.3821572706, -6.950134912e-11,
743  -0.03309714608, -0.006729454624,
744  0.04455046481, -0.004999419621,
745  -0.06308963653, -2.521567073e-09,
746  -0.09246990704, 1.714692167e-08,
747  0.01718168811, -0.002306490387,
748  -0.0203382379, 0.001948481938,
749  0.7391743085, 3.440059682e-09,
750  -0.4038538237, 3.37227038e-09,
751  -0.05196998174, -0.01900034084,
752  0.06995427856, -0.01411562006,
753  0.001586062406, 3.942820508e-09,
754  0.09257244551, -0.4150339965,
755  -0.543569044, -0.1978266927,
756  0.2876563907, 0.3016008129,
757  0.2041868448, 0.2689153029,
758  -0.1456849905, -0.2702324047,
759  -0.06303854185, 0.03455118382,
760  0.02035291547, 0.04212529665,
761  -0.04182725494, -0.2125070964,
762  -0.1246073282, -0.308334295,
763  0.6467124191, -0.2090012216,
764  -0.3333005141, 0.3431996583,
765  -0.2748460697, 0.1997807403,
766  0.1960995565, -0.2007592471,
767  0.02035290751, -0.06296446567,
768  -0.07531415043, -0.03455118719,
769  0.05630165983, -0.15787436,
770  1.360996296, 4.440892099e-15,
771  0.460662518, -0.009109012253,
772  -0.08032289324, 0.05224157011,
773  -2.1641054, -3.065196319e-09,
774  1.447670416, -1.103484504e-08,
775  0.2132345387, -0.01793768528,
776  -0.2870247183, -0.01332608765,
777  0.369682822, 9.436895709e-16,
778  };
779  }
780  else if constexpr (std::is_floating_point<OneBodyDensityMatrices::Value>::value)
781  {
782  data = {
783  0.4130970807, -0.02625059177, -0.04835547244, -0.07888195875, 0.12646094, 6.96985738e-05,
784  -0.01452764765, 0.1334621201, -0.02625059177, 0.3466032331, -0.001161163685, -0.009392146568,
785  0.02751728009, 0.0007624905835, -0.06528656996, 0.008828176914, -0.04835547244, -0.001161163685,
786  0.2210869708, 0.06764354093, -0.06590493546, 0.02539089034, -0.01991866217, -0.07021671737,
787  -0.07888195875, -0.009392146568, 0.06764354093, 0.3203038942, -0.1910786333, -0.01991330156,
788  0.01977552422, -0.031544817, 0.4783399299, 0.04478231453, -0.165252207, -0.5249209266,
789  0.3903785766, 0.02459435045, -0.04815905069, 0.1726616705, 0.7539812136, 0.7595813826,
790  0.2502049139, -1.719218703, 1.091281367, 0.1944111372, -0.3327445041, 0.1431164515,
791  0.7327357349, 0.9257821561, 0.3266874516, -1.713993226, 1.090452555, 0.2048993189,
792  -0.372436296, 0.1249248691, -0.6588627081, -0.9492463565, -0.3697864819, 1.831448156,
793  -1.135232497, -0.2219918268, 0.3869026056, -0.08869872655, 0.4130970807, -0.02625059177,
794  -0.04835547244, -0.07888195875, 0.12646094, 6.96985738e-05, -0.01452764765, 0.1334621201,
795  -0.02625059177, 0.3466032331, -0.001161163685, -0.009392146568, 0.02751728009, 0.0007624905835,
796  -0.06528656996, 0.008828176914, -0.04835547244, -0.001161163685, 0.2210869708, 0.06764354093,
797  -0.06590493546, 0.02539089034, -0.01991866217, -0.07021671737, -0.07888195875, -0.009392146568,
798  0.06764354093, 0.3203038942, -0.1910786333, -0.01991330156, 0.01977552422, -0.031544817,
799  -0.0462349621, 0.007437619475, -0.009194881695, 0.3695871528, -0.2019269101, -0.03548515978,
800  0.02791932722, 0.0007930292316, 0.253803221, -0.1431755519, -0.0640034998, -0.03236422918,
801  0.06227370761, -0.006365722925, 0.02063497821, 0.08533992072, 0.0918634834, 0.3878849668,
802  -0.2614830065, -0.2373134048, 0.1984294012, -0.01545314238, -0.06281061419, 0.1070880099,
803  0.6804981478, 0.2257767529, -0.01404066156, -1.082052701, 0.7238352026, 0.09764842672,
804  -0.150175403, 0.184841411,
805  };
806  }
807  break;
808  }
809  case OBDMI::Integrator::DENSITY: {
810  if constexpr (IsComplex_t<OneBodyDensityMatrices::Value>::value)
811  {
812  data = {
813  0.9924480859, -1.110223025e-16,
814  -0.1885291696, 0.0319276602,
815  0.2815361269, -0.02138019278,
816  0.1872112957, -3.684201194e-09,
817  -0.5244043425, 1.095947622e-08,
818  -0.03918278828, -0.3023406232,
819  0.05274204952, -0.2246129078,
820  0.01383924214, 9.714451465e-17,
821  -0.1885291696, -0.0319276602,
822  0.9180621234, 2.775557562e-16,
823  0.2402287308, -0.01308718541,
824  0.2057882223, 0.004465819328,
825  0.1024448325, 0.02374868021,
826  -0.05743147279, -0.07637345821,
827  0.03130436103, -0.08626204101,
828  0.1630605924, -0.02521124324,
829  0.2815361269, 0.02138019278,
830  0.2402287308, 0.01308718541,
831  1.031979911, 3.330669074e-16,
832  -0.03937932123, -0.02333745214,
833  -0.2094143097, -0.01161775883,
834  -0.1348871245, -0.190165311,
835  0.1601241654, -0.149665044,
836  0.2223111845, -0.01849191565,
837  0.1872112957, 3.684200389e-09,
838  0.2057882223, -0.004465819328,
839  -0.03937932123, 0.02333745214,
840  1.323421938, 4.440892099e-16,
841  0.2905844345, 1.315278547e-08,
842  -0.1594450613, -0.2611690287,
843  0.2146213636, -0.1940259416,
844  0.2116494581, 6.064937663e-09,
845  0.5632626352, 1.703273084e-08,
846  -0.3488988503, 0.02573820756,
847  0.2269574287, -0.03956679718,
848  -1.637494571, -1.812725284e-07,
849  -0.8314244571, -8.494759768e-08,
850  0.1951723949, 0.1024546704,
851  -0.2627122381, 0.0761148891,
852  -0.282499705, -2.532976356e-09,
853  -0.09350615209, -0.756293056,
854  0.1463790836, -2.234477269,
855  -0.5935525371, -5.517868252,
856  0.829208332, 7.707654298,
857  0.3647990603, 3.119019826,
858  0.1734726648, -0.3225198405,
859  0.1526169414, 0.4999332675,
860  -0.07866503442, -0.05924377889,
861  0.1258641643, -0.5618602341,
862  1.097431538, -1.4619276,
863  1.305834496, -3.987176014,
864  -1.116157862, 5.726119334,
865  -0.4910385854, 2.317161517,
866  0.1526170644, -0.3054089574,
867  0.08142330397, 0.3225199255,
868  0.105887215, -0.04401298315,
869  -0.4339186561, -1.629252289e-14,
870  -2.305548843, -0.6188863722,
871  -5.45730064, -0.2614613878,
872  7.525382195, 1.317113143e-07,
873  2.880837963, 2.432125967e-08,
874  -0.325402542, -0.228642532,
875  0.4380088526, -0.1698614745,
876  -0.1214395281, -3.462508058e-15,
877  0.9924480859, 5.551115123e-17,
878  -0.1885291696, 0.0319276602,
879  0.2815361269, -0.02138019278,
880  0.1872112957, -3.684200667e-09,
881  -0.5244043425, 1.095947622e-08,
882  -0.03918278828, -0.3023406232,
883  0.05274204952, -0.2246129078,
884  0.01383924214, -2.975050761e-16,
885  -0.1885291696, -0.0319276602,
886  0.9180621234, -1.665334537e-16,
887  0.2402287308, -0.01308718541,
888  0.2057882223, 0.004465819328,
889  0.1024448325, 0.02374868021,
890  -0.05743147279, -0.07637345821,
891  0.03130436103, -0.08626204101,
892  0.1630605924, -0.02521124324,
893  0.2815361269, 0.02138019278,
894  0.2402287308, 0.01308718541,
895  1.031979911, 0,
896  -0.03937932123, -0.02333745214,
897  -0.2094143097, -0.01161775883,
898  -0.1348871245, -0.190165311,
899  0.1601241654, -0.149665044,
900  0.2223111845, -0.01849191565,
901  0.1872112957, 3.68420057e-09,
902  0.2057882223, -0.004465819328,
903  -0.03937932123, 0.02333745214,
904  1.323421938, 0,
905  0.2905844345, 1.315278556e-08,
906  -0.1594450613, -0.2611690287,
907  0.2146213636, -0.1940259416,
908  0.2116494581, 6.064937469e-09,
909  0.2051059875, 2.820113419e-08,
910  0.1614723089, -0.04906840403,
911  -0.4326817327, 0.01831176767,
912  1.706267288, 1.643257963e-08,
913  0.4080117321, 4.721028735e-09,
914  -0.1551120856, -0.2788399487,
915  0.2087889614, -0.2071539023,
916  0.1814356421, -1.855115922e-09,
917  0.4257831978, -0.1752088462,
918  -0.4998292759, 0.07462493825,
919  0.2373005349, 0.3540303805,
920  0.2248224859, 0.09288554326,
921  -0.1494463458, 0.1278007236,
922  -0.05568689306, -0.2034175338,
923  0.1004071574, 0.007263799659,
924  0.03200635492, 0.1228505216,
925  -0.5731263129, -0.130165,
926  0.5767337619, -0.002042114292,
927  -0.330578729, 0.3705292719,
928  -0.3026226697, 0.06900584231,
929  0.2011625579, 0.09494483239,
930  0.1004071511, 0.1154251684,
931  -0.1162463317, 0.2034175291,
932  -0.04308221061, 0.09126728585,
933  0.7806523758, 3.275157923e-15,
934  0.1160951465, 0.2239745488,
935  1.974993197, 0.01316587446,
936  -4.058777904, -4.039943313e-08,
937  -1.782306544, -2.124291576e-08,
938  0.2934590981, 0.1825596902,
939  -0.3950112733, 0.1356259601,
940  -0.2695462139, -7.21644966e-16,
941  };
942  }
943  else if constexpr (std::is_floating_point<OneBodyDensityMatrices::Value>::value)
944  {
945  data = {
946  0.9408447786, -0.3935847362, -0.2468586928, 0.1346424361, -0.2790550847, -0.2728613819, 0.118510686,
947  0.373636656, -0.3935847362, 1.465454239, 0.3906355741, 0.3826898337, -0.03726984102, -0.07963536415,
948  -0.4819140243, -0.2130898108, -0.2468586928, 0.3906355741, 0.8424465027, 0.2589273731, -0.03575380357,
949  -0.253719428, 0.1136907332, 0.09985411935, 0.1346424361, 0.3826898337, 0.2589273731, 1.097297774,
950  -0.2458047841, -0.1441440472, -0.1503264601, 0.09909758853, 0.6175832301, -0.6985723605, -0.6243271971,
951  -1.376534064, 0.09219592002, -0.02237084205, 0.2231280489, 0.1476634744, -1.208204987, 1.712369561,
952  1.715275159, -4.409355333, 0.8508272302, -0.494084464, 0.3242451383, -0.2368202448, -1.480471134,
953  2.537211763, 2.19567287, -4.176679345, 0.8267380683, -0.6223330608, 0.1422109575, -0.3020474178,
954  1.853750075, -2.613447154, -2.388944783, 4.650543191, -0.9996739752, 0.5654611738, -0.2023390067,
955  0.4167421543, 0.9408447786, -0.3935847362, -0.2468586928, 0.1346424361, -0.2790550847, -0.2728613819,
956  0.118510686, 0.373636656, -0.3935847362, 1.465454239, 0.3906355741, 0.3826898337, -0.03726984102,
957  -0.07963536415, -0.4819140243, -0.2130898108, -0.2468586928, 0.3906355741, 0.8424465027, 0.2589273731,
958  -0.03575380357, -0.253719428, 0.1136907332, 0.09985411935, 0.1346424361, 0.3826898337, 0.2589273731,
959  1.097297774, -0.2458047841, -0.1441440472, -0.1503264601, 0.09909758853, 0.3273111356, 0.3790594202,
960  -0.01488345199, 1.314728254, -0.321881638, -0.1063667686, -0.2555566944, 0.1032133755, 0.7484376476,
961  -0.8135360105, -0.4255269663, -0.03246449107, -0.1597379358, -0.09287811809, 0.2144758734, 0.2846013811,
962  -0.1713163625, 1.015300497, -0.563966848, -0.3464659878, 0.087960779, 0.2142716444, -0.5686552903,
963  -0.3532239607, 0.1204139568, -0.3049230367, 0.1268687562, -2.916771087, 0.4142601541, -0.209253697,
964  0.4634440052, 0.1000471674,
965  };
966  }
967  break;
968  }
969  }
970  return data;
971 }

◆ getUniqueSpinData()

OneBodyDensityMatricesTests< T >::Data getUniqueSpinData ( )
private

Definition at line 1047 of file test_OneBodyDensityMatrices.cpp.

Referenced by OneBodyDensityMatricesTests< T >::testRegisterAndWrite().

1048 {
1049  Data data;
1050  if constexpr (IsComplex_t<OneBodyDensityMatrices::Value>::value)
1051  {
1052  data = {0.80788614, 0.03850586, 0.31091131, 0.38205625, 0.44777905, 0.21091672, 0.10743698, 0.96152914, 0.20791861,
1053  0.6312172, 0.45626258, 0.08119136, 0.90431926, 0.11375654, 0.8067544, 0.54595911, 0.84150056, 0.20621477,
1054  0.03414278, 0.29305023, 0.45018883, 0.20085125, 0.40840351, 0.66825399, 0.84792934, 0.16337382, 0.29096146,
1055  0.39040606, 0.83718991, 0.36255192, 0.75091973, 0.46448582, 0.52401399, 0.90176318, 0.38023557, 0.71028634,
1056  0.84000996, 0.23419118, 0.30553855, 0.72794856, 0.32839433, 0.09785895, 0.4900262, 0.03030494, 0.14355491,
1057  0.57876809, 0.75103524, 0.02254518, 0.66510853, 0.03025319, 0.14589509, 0.01467558, 0.48894704, 0.04131938,
1058  0.78907133, 0.99612016, 0.96833451, 0.67448307, 0.93273006, 0.20283358, 0.73427328, 0.51123229, 0.58574252,
1059  0.75568488, 0.9315693, 0.31038253, 0.34644132, 0.36777262, 0.63775962, 0.05487314, 0.83054504, 0.73965924,
1060  0.37751022, 0.93023354, 0.48824517, 0.03106788, 0.91065432, 0.65471251, 0.00795302, 0.31126833, 0.58215106,
1061  0.89782226, 0.33120933, 0.38434518, 0.94334496, 0.36956736, 0.30646061, 0.07810828, 0.97154079, 0.02514768,
1062  0.84117586, 0.23971438, 0.22623238, 0.35594978, 0.36437615, 0.77427557, 0.53121471, 0.53240224, 0.39277132,
1063  0.69702301, 0.00654816, 0.94311127, 0.99594941, 0.49187803, 0.10536416, 0.97302689, 0.44064925, 0.28800946,
1064  0.29735792, 0.09520762, 0.16488844, 0.53418347, 0.65144419, 0.03973145, 0.53885783, 0.7358722, 0.45309111,
1065  0.79190158, 0.22632916, 0.20165111, 0.42914622, 0.22774585, 0.85961036, 0.56634649, 0.10872035, 0.69251128,
1066  0.2021623, 0.67509793, 0.52598371, 0.46793523, 0.91830822, 0.77020753, 0.09795741, 0.76007691, 0.50678007,
1067  0.4795003, 0.66071835, 0.32442191, 0.23907092, 0.00210992, 0.75524376, 0.94234713, 0.5690928, 0.34679526,
1068  0.30868398, 0.77709926, 0.51133303, 0.20918474, 0.39361117, 0.7962174, 0.48195751, 0.99470092, 0.30140288,
1069  0.54417926, 0.83619258, 0.66607407, 0.63815312, 0.84754301, 0.46217861, 0.40382941, 0.8669163, 0.80892846,
1070  0.78275811, 0.08359574, 0.74127963, 0.83093771, 0.88526743, 0.83504267, 0.97853459, 0.21692576, 0.45164991,
1071  0.9074328, 0.87753109, 0.85276772, 0.53516365, 0.53168515, 0.40269904, 0.89566943, 0.37372088, 0.73002752,
1072  0.35593885, 0.73251118, 0.77375582, 0.12760254, 0.8455303, 0.91220549, 0.97342524, 0.6901983, 0.01956135,
1073  0.98966668, 0.89508114, 0.86107002, 0.85139379, 0.26868744, 0.49119517, 0.79074938, 0.91333433, 0.16790021,
1074  0.14352574, 0.97134471, 0.69411371, 0.28605858, 0.70411151, 0.36656519, 0.70878013, 0.21327726, 0.34290399,
1075  0.84309746, 0.90860334, 0.97362624, 0.05473755, 0.71643348, 0.14711903, 0.38781449, 0.784074, 0.40246134,
1076  0.40066814, 0.93058349, 0.43298608, 0.11167385, 0.27113968, 0.33209627, 0.40601194, 0.81328762, 0.68107437,
1077  0.46367926, 0.13120107, 0.38408714, 0.64249068, 0.68798637, 0.35231959, 0.98679773, 0.12638461, 0.75466016,
1078  0.97212161, 0.15569373, 0.55338423, 0.2814492, 0.88983892, 0.33155614, 0.25340461, 0.02949572, 0.08162776,
1079  0.49678983, 0.59962038, 0.20915831, 0.7750513, 0.6575729, 0.50223288, 0.37927361, 0.09678806, 0.22351711,
1080  0.127808, 0.16958427, 0.26687417, 0.37408405};
1081  }
1082  else if constexpr (std::is_floating_point<OneBodyDensityMatrices::Value>::value)
1083  {
1084  data = {0.19381403, 0.71283387, 0.74185289, 0.01593182, 0.4237967, 0.30713958, 0.04877154, 0.32839586, 0.55966269,
1085  0.86166257, 0.13164395, 0.18967966, 0.52716562, 0.75501117, 0.89099129, 0.91181301, 0.56299847, 0.84040689,
1086  0.42003362, 0.54417536, 0.91786624, 0.24179691, 0.80097938, 0.52312247, 0.49135109, 0.06204171, 0.32918368,
1087  0.19109569, 0.27910843, 0.13869181, 0.39276429, 0.84432737, 0.55296738, 0.58336158, 0.42912991, 0.73847165,
1088  0.70821508, 0.44336715, 0.34394486, 0.81857914, 0.17582283, 0.85206451, 0.00962322, 0.6018576, 0.77709871,
1089  0.9363809, 0.77303195, 0.79399817, 0.64872202, 0.90561921, 0.34909147, 0.5382709, 0.4735065, 0.97592345,
1090  0.64042891, 0.98233348, 0.61072865, 0.99648271, 0.93723708, 0.12341335, 0.87404106, 0.52492966, 0.50025206,
1091  0.32956586, 0.35388674, 0.41701219, 0.35787114, 0.78154075, 0.19389593, 0.56085759, 0.42076409, 0.45505835,
1092  0.13691315, 0.92741853, 0.65416634, 0.01324141, 0.70580805, 0.36063625, 0.20206282, 0.04019175, 0.3161708,
1093  0.8021294, 0.47419179, 0.58339627, 0.94680233, 0.14275504, 0.51723762, 0.88195736, 0.02861162, 0.54720941,
1094  0.47704361, 0.72112318, 0.71249342, 0.57327699, 0.82174918, 0.65460258, 0.58492448, 0.0654615, 0.23514782,
1095  0.56317195, 0.99078012, 0.16018222, 0.98232388, 0.48021303, 0.45997915, 0.22901306, 0.30486665, 0.47519321,
1096  0.11869839, 0.25773838, 0.30733499, 0.03014402, 0.41846284, 0.51370103, 0.14486378, 0.91023931, 0.45369315,
1097  0.18793261, 0.51507439, 0.46019929, 0.67773434, 0.20830221, 0.59268401, 0.48456955, 0.9678142, 0.50709602,
1098  0.85130517, 0.60737725};
1099  }
1100  return data;
1101 }

◆ testAccumulate()

void testAccumulate ( OneBodyDensityMatrices &  obdm,
RefVector< MCPWalker > &  walkers,
RefVector< ParticleSet > &  psets,
RefVector< TrialWaveFunction > &  twfcs,
StdRandom< T > &  rng 
)
inline

no change test for accumulate

Definition at line 145 of file test_OneBodyDensityMatrices.cpp.

References OneBodyDensityMatricesTests< T >::checkData(), OperatorEstBase::data_, qmcplusplus::generate_test_data, OneBodyDensityMatricesTests< T >::getAccumulateData(), OneBodyDensityMatrices::implAccumulate(), and qmcplusplus::hdf::walkers.

Referenced by qmcplusplus::TEST_CASE().

150  {
151  obdm.implAccumulate(walkers, psets, twfcs, rng);
152  Data data(getAccumulateData());
153  auto& returned_data = obdm.data_;
154  if constexpr (generate_test_data)
155  FAIL_CHECK("Test always fails when generating new test reference data.");
156  else
157  checkData(data.data(), returned_data.data(), data.size());
158  }
qmcplusplus::testing::OneBodyDensityMatricesTests::checkData
void checkData(Real *ref_in, Real *test_in, size_t size)
Checking approximate equality for complex valued data as two reals is not consistent with testing pra...
Definition: test_OneBodyDensityMatrices.cpp:118
qmcplusplus::generate_test_data
constexpr bool generate_test_data
set to true to generate new random R for particles.
Definition: test_QMCHamiltonian.cpp:32
qmcplusplus::hdf::walkers
const char walkers[]
Definition: HDFVersion.h:36

◆ testCopyConstructor()

void testCopyConstructor ( const OneBodyDensityMatrices &  obdm)
inline

Definition at line 68 of file test_OneBodyDensityMatrices.cpp.

References qmcplusplus::CHECK(), OperatorEstBase::data_, and OneBodyDensityMatrices::sampling_.

Referenced by qmcplusplus::TEST_CASE().

69  {
70  OneBodyDensityMatrices obdm2(obdm);
71  CHECK(obdm.sampling_ == obdm2.sampling_);
72  CHECK(obdm.data_ != obdm2.data_);
73  }
qmcplusplus::CHECK
CHECK(log_values[0]==ComplexApprox(std::complex< double >{ 5.603777579195571, -6.1586603331188225 }))

◆ testEvaluateMatrix()

void testEvaluateMatrix ( OneBodyDensityMatrices &  obdm,
ParticleSet &  pset,
TrialWaveFunction &  trial_wavefunction,
MCPWalker &  walker,
StdRandom< T > &  rng 
)
inline

no change test for evaluateMatrix.

Definition at line 162 of file test_OneBodyDensityMatrices.cpp.

References OneBodyDensityMatricesTests< T >::checkData(), OperatorEstBase::data_, OneBodyDensityMatrices::evaluateMatrix(), qmcplusplus::generate_test_data, OneBodyDensityMatricesInput::get_integrator(), OneBodyDensityMatricesTests< T >::getEvaluateMatrixData(), OneBodyDensityMatrices::input_, qmcplusplus::pset, and qmcplusplus::walker.

Referenced by qmcplusplus::TEST_CASE().

167  {
168  obdm.evaluateMatrix(pset, trial_wavefunction, walker, rng);
169  Data data(getEvaluateMatrixData(obdm.input_.get_integrator()));
170  auto& returned_data = obdm.data_;
171  if constexpr (generate_test_data)
172  FAIL_CHECK("Test always fails when generating new test reference data.");
173  else
174  checkData(returned_data.data(), data.data(), data.size());
175  }
qmcplusplus::testing::OneBodyDensityMatricesTests::checkData
void checkData(Real *ref_in, Real *test_in, size_t size)
Checking approximate equality for complex valued data as two reals is not consistent with testing pra...
Definition: test_OneBodyDensityMatrices.cpp:118
qmcplusplus::generate_test_data
constexpr bool generate_test_data
set to true to generate new random R for particles.
Definition: test_QMCHamiltonian.cpp:32

◆ testGenerateSamples()

void testGenerateSamples ( ValidOneBodyDensityMatricesInput::valid  input,
OneBodyDensityMatrices &  obdm,
ParticleSet &  pset_target,
StdRandom< T > &  rng 
)
inline

Definition at line 76 of file test_OneBodyDensityMatrices.cpp.

References qmcplusplus::CHECK(), OneBodyDensityMatrices::generateSamples(), OneBodyDensityMatrices::nmoves_, OHMMS_DIM, qmcplusplus::pow(), qmcplusplus::pset_target, and OneBodyDensityMatrices::samples_.

Referenced by OneBodyDensityMatricesTests< T >::testGenerateSamplesForSpinor().

80  {
81  using Input = ValidOneBodyDensityMatricesInput;
82  switch (input)
83  {
84  case (Input::valid::VANILLA):
85  obdm.generateSamples(1.0, pset_target, rng);
86  CHECK(obdm.nmoves_ == 64);
87  break;
88  case (Input::valid::SCALE):
89  obdm.generateSamples(1.0, pset_target, rng);
90  CHECK(obdm.nmoves_ == 0);
91  break;
92  case (Input::valid::GRID):
93  obdm.generateSamples(1.0, pset_target, rng);
94  CHECK(obdm.nmoves_ == 0);
95  CHECK(obdm.samples_ == pow(22, OHMMS_DIM));
96  break;
97  }
98  }
OHMMS_DIM
#define OHMMS_DIM
Definition: config.h:64
qmcplusplus::pow
MakeReturn< BinaryNode< FnPow, typename CreateLeaf< Vector< T1, C1 > >::Leaf_t, typename CreateLeaf< Vector< T2, C2 > >::Leaf_t > >::Expression_t pow(const Vector< T1, C1 > &l, const Vector< T2, C2 > &r)
Definition: OhmmsVectorOperators.h:316
qmcplusplus::CHECK
CHECK(log_values[0]==ComplexApprox(std::complex< double >{ 5.603777579195571, -6.1586603331188225 }))
qmcplusplus::input
testing::ValidSpinDensityInput input
Definition: test_SpinDensityNew.cpp:131

◆ testGenerateSamplesForSpinor()

void testGenerateSamplesForSpinor ( ValidOneBodyDensityMatricesInput::valid  input,
OneBodyDensityMatrices &  obdm,
ParticleSet &  pset_target,
StdRandom< T > &  rng 
)
inline

Definition at line 100 of file test_OneBodyDensityMatrices.cpp.

References qmcplusplus::abs(), qmcplusplus::CHECK(), qmcplusplus::Units::charge::e, OneBodyDensityMatrices::is_spinor_, qmcplusplus::pset_target, OneBodyDensityMatrices::spcur_, and OneBodyDensityMatricesTests< T >::testGenerateSamples().

104  {
105  testGenerateSamples(input, obdm, pset_target, rng);
106  //confirm that the spins were sampled, will be zero if not
107  CHECK(obdm.is_spinor_ == true);
108  CHECK(std::abs(obdm.spcur_) > 1e-8);
109  }
qmcplusplus::abs
MakeReturn< UnaryNode< FnFabs, typename CreateLeaf< Vector< T1, C1 > >::Leaf_t > >::Expression_t abs(const Vector< T1, C1 > &l)
Definition: OhmmsVectorOperators.h:88
qmcplusplus::testing::OneBodyDensityMatricesTests::testGenerateSamples
void testGenerateSamples(ValidOneBodyDensityMatricesInput::valid input, OneBodyDensityMatrices &obdm, ParticleSet &pset_target, StdRandom< T > &rng)
Definition: test_OneBodyDensityMatrices.cpp:76
qmcplusplus::CHECK
CHECK(log_values[0]==ComplexApprox(std::complex< double >{ 5.603777579195571, -6.1586603331188225 }))
qmcplusplus::input
testing::ValidSpinDensityInput input
Definition: test_SpinDensityNew.cpp:131

◆ testRegisterAndWrite()

void testRegisterAndWrite ( OneBodyDensityMatrices &  obdm)
inline

Definition at line 177 of file test_OneBodyDensityMatrices.cpp.

References OneBodyDensityMatrices::basis_size_, OneBodyDensityMatricesTests< T >::checkData(), hdf_archive::close(), hdf_archive::create(), OperatorEstBase::data_, OneBodyDensityMatricesTests< T >::getUniqueSpinData(), qmcplusplus::okay, hdf_archive::open(), hdf_archive::readSlabReshaped(), OneBodyDensityMatrices::registerOperatorEstimator(), qmcplusplus::REQUIRE(), hdf_path::string(), and OperatorEstBase::write().

Referenced by qmcplusplus::TEST_CASE().

178  {
179  //this test is just going to set some arbitrary data, not actually calculate anything.
180  //then we will write this data to the hdf5
181  //then we will open and read the hdf5 and make sure the up and down data are properly written
182 
183  obdm.data_ = getUniqueSpinData();
184  hdf_archive hd;
185  std::string test_file{"1rdm_test.hdf"};
186  bool okay = hd.create(test_file);
187  REQUIRE(okay);
188 
189  obdm.registerOperatorEstimator(hd);
190  obdm.write(hd);
191  hd.close();
192 
193  hdf_archive hd_read;
194  okay = hd_read.open(test_file);
195  REQUIRE(okay);
196  Data up_data;
197  Data dn_data;
198 
199  hdf_path up_path = {"OneBodyDensityMatrices/number_matrix/u/value"};
200  hdf_path dn_path = {"OneBodyDensityMatrices/number_matrix/d/value"};
201 
202  size_t nb = obdm.basis_size_;
203  size_t down_offset = 0;
204  if constexpr (IsComplex_t<OneBodyDensityMatrices::Value>::value)
205  {
206  std::array<size_t, 4> shape = {1, nb, nb, 2};
207  hd_read.readSlabReshaped(up_data, shape, up_path.string());
208  hd_read.readSlabReshaped(dn_data, shape, dn_path.string());
209  down_offset = nb * nb * 2; //for real and imag
210  }
211  else if constexpr (std::is_floating_point<OneBodyDensityMatrices::Value>::value)
212  {
213  std::array<size_t, 3> shape = {1, nb, nb};
214  hd_read.readSlabReshaped(up_data, shape, up_path.string());
215  hd_read.readSlabReshaped(dn_data, shape, dn_path.string());
216  down_offset = nb * nb;
217  }
218  //The data in obdm is the reference data, we need to check that
219  //what was read from the hdf5 is consistent
220  checkData(obdm.data_.data(), up_data.data(), up_data.size());
221  checkData(obdm.data_.data() + down_offset, dn_data.data(), dn_data.size());
222  }
qmcplusplus::testing::OneBodyDensityMatricesTests::checkData
void checkData(Real *ref_in, Real *test_in, size_t size)
Checking approximate equality for complex valued data as two reals is not consistent with testing pra...
Definition: test_OneBodyDensityMatrices.cpp:118
qmcplusplus::REQUIRE
REQUIRE(std::filesystem::exists(filename))
The documentation for this class was generated from the following files: