QMCPACK
Functions
diamond_fill_data.h File Reference
+ This graph shows which files directly or indirectly include this file:

Go to the source code of this file.

Functions

void get_diamond_fill_data (qmcplusplus::FillData &fd)
 

Function Documentation

◆ get_diamond_fill_data()

void get_diamond_fill_data ( qmcplusplus::FillData &  fd)

Definition at line 5 of file diamond_fill_data.h.

References Matrix< T, Alloc >::begin(), copy(), FillData::derivRecords, FillData::energy_new, FillData::ham_gold, FillData::HDerivRecords, FillData::numParam, FillData::numSamples, FillData::ovlp_gold, Matrix< T, Alloc >::resize(), FillData::reweight, FillData::sum_e_wgt, FillData::sum_esq_wgt, and FillData::sum_wgt.

Referenced by qmcplusplus::TEST_CASE().

6 {
7  fd.numSamples = 10;
8  fd.numParam = 12;
9  fd.sum_wgt = 10;
10  fd.sum_e_wgt = -103.7499619;
11  fd.sum_esq_wgt = 1078.787276;
12  fd.reweight = {
13  1, 1, 1, 1, 1, 1, 1, 1, 1, 1, };
14  fd.energy_new = {
15  -10.9357659, -10.46149593, -11.29403468, -9.602985419, -10.36807556, -10.45821967, -9.909916465, -10.1359362, -10.69485531, -9.888676774, };
16  fd.derivRecords.resize(10, 12);
17  double tmp_fd_derivRecords[] = {
18  // Row 0
19  -0.2286003136, -2.600971305, -2.356612193, -1.703136176, -0.01027311999, -0.6120254734, -2.683287408, -2.165833879, -0.01032177422, -0.4117882157,
20  -0.590000738, -1.611614628,
21  // Row 1
22  -0.2448053671, -2.094904985, -2.782051055, -1.391172142, 0, -0.1212447633, -1.177773317, -2.367085146, -0.1009323659, -0.8952401509,
23  -0.9065906081, -1.401874825,
24  // Row 2
25  -0.04014696778, -1.218688802, -3.468742508, -3.021455479, 0, -0.05734335292, -1.259951146, -3.687096023, 0, -0.06329273765,
26  -1.293574691, -3.0359952,
27  // Row 3
28  0, -0.08381984715, -1.671550141, -5.688903771, 0, 0, -0.1165718769, -1.587150947, -0.0544090681, -1.332168546,
29  -2.062846679, -2.011874739,
30  // Row 4
31  0, -0.08553263259, -1.899814737, -5.507612941, 0, 0, -0.1506428241, -0.8372391734, -0.009545251787, -0.6897896872,
32  -1.372221283, -2.016620905,
33  // Row 5
34  0, -0.3366370894, -2.572204445, -3.141726828, 0, 0, -0.03103830195, -1.471394595, 0, -0.008867579278,
35  -0.866575278, -3.668164232,
36  // Row 6
37 -0.002945665771, -0.8146938323, -3.380868615, -4.008806017, -0.01902827846, -0.4700350571, -0.7880533534, -2.461237427, 0, -0.05628373311,
38  -1.24138019, -3.276309528,
39  // Row 7
40 -0.001867617963, -0.3314154591, -1.901634985, -3.472668675, 0, 0, -0.1479267639, -2.06190926, 0, -0.008627597385,
41  -0.8794966052, -4.322215903,
42  // Row 8
43 -0.002893325832, -0.6753940277, -1.999420756, -2.623104718, 0, 0, -0.2962103431, -2.774351967, -0.4196553807, -0.5888231024,
44  -0.8078547389, -3.124939472,
45  // Row 9
46  -0.2284720461, -0.9282029207, -1.104616242, -2.792995416, 0, 0, -0.1449693873, -1.873185186, 0, -0.0001898731144,
47  -0.604320504, -4.450790088,
48  };
49  std::copy(tmp_fd_derivRecords, tmp_fd_derivRecords+120, fd.derivRecords.begin());
50  fd.HDerivRecords.resize(10, 12);
51  double tmp_fd_HDerivRecords[] = {
52  // Row 0
53  3.343010687, -14.99752856, 8.726976103, 2.478956299, 1.24263595, 1.398808292, -21.74488966, 10.59469318, 1.300235608, -4.522695553,
54  3.612520762, 10.18293224,
55  // Row 1
56  1.093854496, -8.81656263, 1.016547209, 11.72601702, -0, 2.642984223, -2.967090844, -6.867646389, 1.505272459, -9.231799667,
57  5.17809468, 21.41151715,
58  // Row 2
59  1.472065228, -0.4135093982, -7.325582017, 6.441245404, -0, 2.664246149, 0.7120330366, -21.12482973, -0, 4.083598095,
60  -3.461452953, 4.404921624,
61  // Row 3
62  -0, 2.189729804, 6.20082365, -18.49809103, -0, -0, 3.819651727, -6.4129695, 4.144499519, -12.7722003,
63  -1.948364008, 13.61235206,
64  // Row 4
65  -0, 2.677769879, 3.902160349, -11.61545621, -0, -0, 2.369971687, 3.10235051, 2.235422936, -4.253038902,
66  -1.540025625, 9.896769912,
67  // Row 5
68  -0, 4.935378333, -10.43553565, 11.36511878, -0, -0, 4.039002473, 9.452720731, -0, 1.96825472,
69  -5.764462722, 14.14327445,
70  // Row 6
71  0.8132895982, 3.015210469, -7.736831249, -0.9904380953, 0.9861227503, -7.694869664, 10.00841302, -4.885399338, -0, 4.221526708,
72  0.09150556107, 2.094428482,
73  // Row 7
74  0.4488466521, 2.003489862, 0.04387730027, -2.168258036, -0, -0, 6.480297181, -0.07601405575, -0, 2.376868479,
75  8.637378373, -26.61488203,
76  // Row 8
77  0.8167736401, 1.346673399, -3.785065293, 12.3594022, -0, -0, 8.328829408, -17.0159862, -10.55252013, 8.299356206,
78  10.92759614, -10.04185379,
79  // Row 9
80  -1.411578233, -1.51262086, 6.295582654, -0.1427570437, -0, -0, 4.098449437, 3.622646633, -0, 0.4251277044,
81  15.0783603, -33.82207387,
82  };
83  std::copy(tmp_fd_HDerivRecords, tmp_fd_HDerivRecords+120, fd.HDerivRecords.begin());
84  fd.ovlp_gold.resize(13, 13);
85  double tmp_fd_ovlp_gold[] = {
86  // Row 0
87  1, 0, 0, 0, 0, 0, 0, 0, 0, 0,
88  0, 0, 0,
89  // Row 1
90  0, 0.01098098594, 0.06858716622, -0.01039798251, -0.09852612772, 2.076718323e-05, 0.007876253648, 0.04793356512, 0.007379526406, -0.001631625885,
91  0.001374308085, -0.02421264274, -0.02911190456,
92  // Row 2
93  0, 0.06858716622, 0.6448458653, 0.1896038981, -0.8771388418, 0.001535216455, 0.1142627618, 0.5808237994, 0.2566204327, -0.001840557885,
94  -0.007475554499, -0.1741639416, -0.3772867374,
95  // Row 3
96  0, -0.01039798251, 0.1896038981, 0.5075100743, -0.2261912403, 0.002074571268, 0.06508241306, 0.2504179326, 0.3114030424, -0.01230943561,
97  -0.07575745747, 0.02527075537, -0.1595539251,
98  // Row 4
99  0, -0.09852612772, -0.8771388418, -0.2261912403, 1.811175175, -0.0003947600309, -0.09358878778, -0.6206670504, -0.50724386, -0.03630718292,
100  0.181989576, 0.4592107432, 0.02623566986,
101  // Row 5
102  0, 2.076718323e-05, 0.001535216455, 0.002074571268, -0.0003947600309, 3.817551803e-05, 0.001153749225, 0.002264655728, 0.0006710608659, -0.0001636997417,
103  -0.0006580593466, -0.0001449853173, -0.0005841974494,
104  // Row 6
105  0, 0.007876253648, 0.1142627618, 0.06508241306, -0.09358878778, 0.001153749225, 0.04545731867, 0.1370911257, 0.02973628313, -0.005643672002,
106  -0.01205492015, -0.02107367405, -0.07754525846,
107  // Row 7
108  0, 0.04793356512, 0.5808237994, 0.2504179326, -0.6206670504, 0.002264655728, 0.1370911257, 0.6344432035, 0.2472562076, -0.0125636242,
109  -0.003736243245, -0.1031006283, -0.4410493294,
110  // Row 8
111  0, 0.007379526406, 0.2566204327, 0.3114030424, -0.50724386, 0.0006710608659, 0.02973628313, 0.2472562076, 0.5477197807, 0.02536336069,
112  -0.08922853974, -0.04831869379, 0.07029800426,
113  // Row 9
114  0, -0.001631625885, -0.001840557885, -0.01230943561, -0.03630718292, -0.0001636997417, -0.005643672002, -0.0125636242, 0.02536336069, 0.01540696797,
115  0.01795566159, -0.007008404045, -0.01221296805,
116  // Row 10
117  0, 0.001374308085, -0.007475554499, -0.07575745747, 0.181989576, -0.0006580593466, -0.01205492015, -0.003736243245, -0.08922853974, 0.01795566159,
118  0.1931186628, 0.1083532318, -0.3450309798,
119  // Row 11
120  0, -0.02421264274, -0.1741639416, 0.02527075537, 0.4592107432, -0.0001449853173, -0.02107367405, -0.1031006283, -0.04831869379, -0.007008404045,
121  0.1083532318, 0.1776227075, -0.1399555968,
122  // Row 12
123  0, -0.02911190456, -0.3772867374, -0.1595539251, 0.02623566986, -0.0005841974494, -0.07754525846, -0.4410493294, 0.07029800426, -0.01221296805,
124  -0.3450309798, -0.1399555968, 1.070123297,
125  };
126  std::copy(tmp_fd_ovlp_gold, tmp_fd_ovlp_gold+169, fd.ovlp_gold.begin());
127  fd.ham_gold.resize(13, 13);
128  double tmp_fd_ham_gold[] = {
129  // Row 0
130  -10.37499619, 0.6650525032, -0.7542976704, -0.1361152129, 0.7425576173, 0.2225669888, -0.08010410401, 1.744311342, -2.757235817, -0.1260410692,
131  -0.9910952745, 3.005626645, 0.4098741998,
132  // Row 1
133  0.007426296325, -0.1419865282, -0.1999859386, -0.2568515226, 0.7290100671, -0.01233341756, -0.2001431369, 0.0653305427, -0.3585208906, -0.05598481887,
134  0.2061873998, -0.06771747809, 0.3745851067,
135  // Row 2
136  0.2028992998, -1.401740461, -2.361138243, -3.275553247, 5.439698122, -0.2155558679, -1.928730167, -0.7813024548, -3.210288739, -0.09114130603,
137  0.83286221, 0.7959330217, 0.7544248881,
138  // Row 3
139  0.1735894811, -0.3470576154, -1.698505993, -2.173448013, -0.5469092862, -0.1306522111, -0.2544192478, -2.253521962, -0.7202518162, 0.09005170813,
140  -0.319953739, 2.315647846, -4.755244376,
141  // Row 4
142  -0.353016312, 1.741155535, 3.725420684, 1.80709266, -7.579506033, 0.1409685703, 2.344932829, 1.163624997, 5.309817587, -1.329928814,
143  0.1421508423, -0.9703847897, -2.031215928,
144  // Row 5
145 -0.0003088812004, -0.003400871983, -0.009529004909, -0.01524630331, 0.007145743112, -0.00288689897, 0.001024587002, -0.01614855, -0.01635641379, -3.100185339e-05,
146  0.0002240267966, 0.00685633049, -0.006106650111,
147  // Row 6
148  0.01877899612, -0.2692500005, -0.4579932808, -0.8178833113, 0.8547513721, -0.1061975669, -0.261756969, -0.3800969613, -0.8729611308, -0.05450765494,
149  0.1604555643, 0.3482863813, -0.09717777088,
150  // Row 7
151  0.2298445957, -1.353714436, -2.101538113, -3.816547997, 4.538988689, -0.2835514148, -1.946436, -0.9625406253, -3.164569505, -0.2432987286,
152  0.7619022304, 1.415989029, -0.0790683516,
153  // Row 8
154  0.2038075986, -0.4516497257, -1.768294421, -1.428349781, 1.414650505, -0.04351033164, -0.5127956251, -2.519770554, -0.446627594, 0.89156089,
155  -1.231474279, -0.106147235, 0.5240616342,
156  // Row 9
157  0.01066789174, 0.008137143886, 0.005444179366, 0.2228101506, -0.08488765369, 0.01368078099, 0.0265526319, -0.08488235489, 0.3660544621, 0.2294145211,
158  -0.4211321989, -0.2429665432, 0.2575839201,
159  // Row 10
160  -0.05059502334, -0.05375657551, 0.4707725477, -0.5619054279, 0.06834611846, 0.04002364487, -0.1957311308, 0.5700963228, 1.701949487, -0.5169914936,
161  0.1490203219, -0.6575356071, -0.5774429624,
162  // Row 11
163  -0.07548840635, 0.3368054963, 0.6866747324, -0.3160181654, -1.740105368, 0.0427851212, 0.4115786947, -0.0486462303, 1.871377481, -0.5913846674,
164  0.1590382412, -0.1864615399, -1.697594193,
165  // Row 12
166  -0.1168644233, 1.005147627, 0.7060533938, 4.076611747, -2.06177559, 0.1280128741, 1.673241057, -0.4433431022, -1.081912359, 1.312011914,
167  -0.9460226834, -1.108303516, 3.641651373,
168  };
169  std::copy(tmp_fd_ham_gold, tmp_fd_ham_gold+169, fd.ham_gold.begin());
170 }
qmcplusplus::Matrix::begin
Container_t::iterator begin()
Definition: OhmmsMatrix.h:89
qmcplusplus::Matrix::resize
void resize(size_type n, size_type m)
Resize the container.
Definition: OhmmsMatrix.h:99
qmcplusplus::FillData::HDerivRecords
Matrix< double > HDerivRecords
Definition: FillData.h:30
copy
void copy(const Array< T1, 3 > &src, Array< T2, 3 > &dest)
Definition: Blitz.h:639
qmcplusplus::FillData::ham_gold
Matrix< double > ham_gold
Definition: FillData.h:34
qmcplusplus::FillData::derivRecords
Matrix< double > derivRecords
Definition: FillData.h:29
qmcplusplus::FillData::reweight
std::vector< double > reweight
Definition: FillData.h:26
qmcplusplus::FillData::ovlp_gold
Matrix< double > ovlp_gold
Definition: FillData.h:33
qmcplusplus::FillData::energy_new
std::vector< double > energy_new
Definition: FillData.h:27