Based ut7 on analytically derived energy&gradient, instead of finite …

…difference approximation
DCM-UPB · Oct 28, 2019 · 4eaa8b2 · 4eaa8b2
1 parent 9264edd
commit 4eaa8b2
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diff --git a/test/CMakeLists.txt b/test/CMakeLists.txt
@@ -16,3 +16,4 @@ add_test(ut3 ut3.exe)
 add_test(ut4 ut4.exe)
 add_test(ut5 ut5.exe)
 add_test(ut6 ut6.exe)
+add_test(ut7 ut7.exe)
diff --git a/test/common/TestVMCFunctions.hpp b/test/common/TestVMCFunctions.hpp
@@ -269,11 +269,11 @@ class HarmonicOscillator1D1P: public vmc::Hamiltonian
 
     mci::ObservableFunctionInterface * _clone() const final
     {
-        return new HarmonicOscillator1D1P(_w);
+        return new HarmonicOscillator1D1P(_w, _flag_PBKE);
     }
 
 public:
-    explicit HarmonicOscillator1D1P(const double w): vmc::Hamiltonian(1, 1) { _w = w; }
+    explicit HarmonicOscillator1D1P(double w, bool flag_PBKE = true): vmc::Hamiltonian(1, 1, flag_PBKE) { _w = w; }
     double localPotentialEnergy(const double * r) final
     {
         return (0.5*_w*_w*(*r)*(*r));

diff --git a/test/ut7/curve_results.txt b/test/ut7/curve_results.txt
@@ -0,0 +1,354 @@
+[ithanil@arbeitsmilch VMCPlusPlus]$ mpirun -np 4 ./build/test/ut7.exe 
+
+Energy (VMC)   = 100.061 +- 0.0354256 (rel: 0.000354041)
+Energy (ANA)   = 100.001
+Gradient (VMC) = 4006.2 +- 4.62026 (rel: 0.00115328)
+Gradient (ANA) = 3999.97
+
+
+Energy (VMC)   = 25.0127 +- 0.00883689 (rel: 0.000353295)
+Energy (ANA)   = 25.0025
+Gradient (VMC) = 500.129 +- 0.579831 (rel: 0.00115936)
+Gradient (ANA) = 499.95
+
+
+Energy (VMC)   = 11.1217 +- 0.00393235 (rel: 0.000353574)
+Energy (ANA)   = 11.1167
+Gradient (VMC) = 148.28 +- 0.173784 (rel: 0.001172)
+Gradient (ANA) = 148.073
+
+
+Energy (VMC)   = 6.2625 +- 0.00220858 (rel: 0.000352667)
+Energy (ANA)   = 6.26
+Gradient (VMC) = 62.5121 +- 0.0728466 (rel: 0.00116532)
+Gradient (ANA) = 62.4
+
+
+Energy (VMC)   = 4.01635 +- 0.00140905 (rel: 0.000350827)
+Energy (ANA)   = 4.01562
+Gradient (VMC) = 31.8882 +- 0.036766 (rel: 0.00115297)
+Gradient (ANA) = 31.875
+
+
+Energy (VMC)   = 2.80113 +- 0.000975895 (rel: 0.000348393)
+Energy (ANA)   = 2.80028
+Gradient (VMC) = 18.388 +- 0.021221 (rel: 0.00115407)
+Gradient (ANA) = 18.3685
+
+
+Energy (VMC)   = 2.06989 +- 0.000709342 (rel: 0.000342695)
+Energy (ANA)   = 2.07144
+Gradient (VMC) = 11.4634 +- 0.0133101 (rel: 0.0011611)
+Gradient (ANA) = 11.4868
+
+
+Energy (VMC)   = 1.60216 +- 0.000537794 (rel: 0.000335667)
+Energy (ANA)   = 1.6025
+Gradient (VMC) = 7.60471 +- 0.00888919 (rel: 0.00116891)
+Gradient (ANA) = 7.6125
+
+
+Energy (VMC)   = 1.2848 +- 0.000418719 (rel: 0.000325903)
+Energy (ANA)   = 1.28519
+Gradient (VMC) = 5.25932 +- 0.00615409 (rel: 0.00117013)
+Gradient (ANA) = 5.26197
+
+
+Energy (VMC)   = 1.06256 +- 0.000331823 (rel: 0.000312288)
+Energy (ANA)   = 1.0625
+Gradient (VMC) = 3.74944 +- 0.00441396 (rel: 0.00117723)
+Gradient (ANA) = 3.75
+
+
+Energy (VMC)   = 0.901602 +- 0.000265679 (rel: 0.000294675)
+Energy (ANA)   = 0.902071
+Gradient (VMC) = 2.72698 +- 0.00323087 (rel: 0.00118478)
+Gradient (ANA) = 2.73026
+
+
+Energy (VMC)   = 0.784762 +- 0.000213586 (rel: 0.000272166)
+Energy (ANA)   = 0.784444
+Gradient (VMC) = 2.01599 +- 0.0024487 (rel: 0.00121464)
+Gradient (ANA) = 2.01481
+
+
+Energy (VMC)   = 0.697558 +- 0.000172092 (rel: 0.000246706)
+Energy (ANA)   = 0.697341
+Gradient (VMC) = 1.49686 +- 0.00185036 (rel: 0.00123616)
+Gradient (ANA) = 1.49566
+
+
+Energy (VMC)   = 0.632793 +- 0.000137158 (rel: 0.00021675)
+Energy (ANA)   = 0.632704
+Gradient (VMC) = 1.10917 +- 0.00142732 (rel: 0.00128683)
+Gradient (ANA) = 1.10773
+
+
+Energy (VMC)   = 0.58529 +- 0.000107633 (rel: 0.000183896)
+Energy (ANA)   = 0.585069
+Gradient (VMC) = 0.811476 +- 0.0011017 (rel: 0.00135765)
+Gradient (ANA) = 0.810185
+
+
+Energy (VMC)   = 0.550692 +- 8.16791e-05 (rel: 0.000148321)
+Energy (ANA)   = 0.550625
+Gradient (VMC) = 0.576862 +- 0.000839302 (rel: 0.00145494)
+Gradient (ANA) = 0.576562
+
+
+Energy (VMC)   = 0.526698 +- 5.8623e-05 (rel: 0.000111303)
+Energy (ANA)   = 0.526646
+Gradient (VMC) = 0.389606 +- 0.000639076 (rel: 0.00164032)
+Gradient (ANA) = 0.389166
+
+
+Energy (VMC)   = 0.511077 +- 3.75454e-05 (rel: 7.34633e-05)
+Energy (ANA)   = 0.511142
+Gradient (VMC) = 0.235761 +- 0.000474858 (rel: 0.00201416)
+Gradient (ANA) = 0.235871
+
+
+Energy (VMC)   = 0.506136 +- 2.77047e-05 (rel: 5.47377e-05)
+Energy (ANA)   = 0.50609
+Gradient (VMC) = 0.169592 +- 0.000409157 (rel: 0.00241259)
+Gradient (ANA) = 0.169249
+
+
+Energy (VMC)   = 0.502611 +- 1.81662e-05 (rel: 3.61437e-05)
+Energy (ANA)   = 0.502633
+Gradient (VMC) = 0.108113 +- 0.000348658 (rel: 0.00322493)
+Gradient (ANA) = 0.108175
+
+
+Energy (VMC)   = 0.501635 +- 1.44248e-05 (rel: 2.87555e-05)
+Energy (ANA)   = 0.501667
+Gradient (VMC) = 0.0850038 +- 0.000332895 (rel: 0.00391624)
+Gradient (ANA) = 0.0851403
+
+
+Energy (VMC)   = 0.50094 +- 1.07807e-05 (rel: 2.1521e-05)
+Energy (ANA)   = 0.500928
+Gradient (VMC) = 0.0628734 +- 0.000312782 (rel: 0.00497479)
+Gradient (ANA) = 0.0628413
+
+
+Energy (VMC)   = 0.500398 +- 7.13969e-06 (rel: 1.4268e-05)
+Energy (ANA)   = 0.500408
+Gradient (VMC) = 0.0412244 +- 0.000295422 (rel: 0.00716619)
+Gradient (ANA) = 0.0412412
+
+
+Energy (VMC)   = 0.500105 +- 3.55297e-06 (rel: 7.10445e-06)
+Energy (ANA)   = 0.500101
+Gradient (VMC) = 0.0203154 +- 0.000280005 (rel: 0.0137829)
+Gradient (ANA) = 0.0203051
+
+
+Energy (VMC)   = 0.500098 +- 3.51998e-06 (rel: 7.03859e-06)
+Energy (ANA)   = 0.500099
+Gradient (VMC) = -0.0197293 +- 0.000252537 (rel: 0.0128001)
+Gradient (ANA) = -0.0197049
+
+
+Energy (VMC)   = 0.500395 +- 7.0214e-06 (rel: 1.40317e-05)
+Energy (ANA)   = 0.500392
+Gradient (VMC) = -0.0388532 +- 0.000241263 (rel: 0.00620959)
+Gradient (ANA) = -0.0388388
+
+
+Energy (VMC)   = 0.500869 +- 1.04659e-05 (rel: 2.08955e-05)
+Energy (ANA)   = 0.500874
+Gradient (VMC) = -0.057472 +- 0.000231771 (rel: 0.00403276)
+Gradient (ANA) = -0.0574292
+
+
+Energy (VMC)   = 0.50152 +- 1.39068e-05 (rel: 2.77292e-05)
+Energy (ANA)   = 0.501539
+Gradient (VMC) = -0.075622 +- 0.000222694 (rel: 0.00294483)
+Gradient (ANA) = -0.0755018
+
+
+Energy (VMC)   = 0.502349 +- 1.72882e-05 (rel: 3.44147e-05)
+Energy (ANA)   = 0.502382
+Gradient (VMC) = -0.093191 +- 0.000216349 (rel: 0.00232157)
+Gradient (ANA) = -0.0930812
+
+
+Energy (VMC)   = 0.505226 +- 2.56429e-05 (rel: 5.07553e-05)
+Energy (ANA)   = 0.505239
+Gradient (VMC) = -0.135033 +- 0.000206516 (rel: 0.00152937)
+Gradient (ANA) = -0.13502
+
+
+Energy (VMC)   = 0.509105 +- 3.39343e-05 (rel: 6.66548e-05)
+Energy (ANA)   = 0.509112
+Gradient (VMC) = -0.174445 +- 0.000207487 (rel: 0.00118941)
+Gradient (ANA) = -0.174343
+
+
+Energy (VMC)   = 0.533683 +- 6.58382e-05 (rel: 0.000123366)
+Energy (ANA)   = 0.533611
+Gradient (VMC) = -0.310218 +- 0.000260692 (rel: 0.000840349)
+Gradient (ANA) = -0.310648
+
+
+Energy (VMC)   = 0.570562 +- 9.6995e-05 (rel: 0.000169999)
+Energy (ANA)   = 0.570429
+Gradient (VMC) = -0.422315 +- 0.000346535 (rel: 0.00082056)
+Gradient (ANA) = -0.422417
+
+
+Energy (VMC)   = 0.617707 +- 0.000128237 (rel: 0.000207602)
+Energy (ANA)   = 0.617551
+Gradient (VMC) = -0.517486 +- 0.000423068 (rel: 0.000817545)
+Gradient (ANA) = -0.517784
+
+
+Energy (VMC)   = 0.673241 +- 0.000159737 (rel: 0.000237266)
+Energy (ANA)   = 0.673611
+Gradient (VMC) = -0.602823 +- 0.000502654 (rel: 0.000833834)
+Gradient (ANA) = -0.601852
+
+
+Energy (VMC)   = 0.737617 +- 0.000191712 (rel: 0.000259907)
+Energy (ANA)   = 0.737656
+Gradient (VMC) = -0.677923 +- 0.000569159 (rel: 0.000839563)
+Gradient (ANA) = -0.67793
+
+
+Energy (VMC)   = 0.80885 +- 0.000224867 (rel: 0.000278009)
+Energy (ANA)   = 0.809005
+Gradient (VMC) = -0.74835 +- 0.000630647 (rel: 0.000842716)
+Gradient (ANA) = -0.748229
+
+
+Energy (VMC)   = 0.88689 +- 0.000259416 (rel: 0.0002925)
+Energy (ANA)   = 0.88716
+Gradient (VMC) = -0.815141 +- 0.00068844 (rel: 0.000844565)
+Gradient (ANA) = -0.814266
+
+
+Energy (VMC)   = 0.972051 +- 0.000294392 (rel: 0.000302856)
+Energy (ANA)   = 0.971752
+Gradient (VMC) = -0.876519 +- 0.00075545 (rel: 0.000861875)
+Gradient (ANA) = -0.877103
+
+
+Energy (VMC)   = 1.06247 +- 0.000331878 (rel: 0.000312364)
+Energy (ANA)   = 1.0625
+Gradient (VMC) = -0.937559 +- 0.000796216 (rel: 0.000849244)
+Gradient (ANA) = -0.9375
+
+
+Energy (VMC)   = 1.26181 +- 0.000409785 (rel: 0.00032476)
+Energy (ANA)   = 1.26165
+Gradient (VMC) = -1.05305 +- 0.000917248 (rel: 0.000871043)
+Gradient (ANA) = -1.05304
+
+
+Energy (VMC)   = 1.48383 +- 0.000494857 (rel: 0.000333499)
+Energy (ANA)   = 1.4834
+Gradient (VMC) = -1.16261 +- 0.00100303 (rel: 0.000862744)
+Gradient (ANA) = -1.16383
+
+
+Energy (VMC)   = 1.7274 +- 0.000584116 (rel: 0.000338148)
+Energy (ANA)   = 1.72698
+Gradient (VMC) = -1.26981 +- 0.00111471 (rel: 0.000877856)
+Gradient (ANA) = -1.27155
+
+
+Energy (VMC)   = 1.99332 +- 0.000681332 (rel: 0.000341807)
+Energy (ANA)   = 1.99189
+Gradient (VMC) = -1.37628 +- 0.00120175 (rel: 0.000873189)
+Gradient (ANA) = -1.37722
+
+
+Energy (VMC)   = 2.27753 +- 0.000786569 (rel: 0.00034536)
+Energy (ANA)   = 2.27778
+Gradient (VMC) = -1.48267 +- 0.00126522 (rel: 0.000853336)
+Gradient (ANA) = -1.48148
+
+
+Energy (VMC)   = 2.58321 +- 0.000898032 (rel: 0.000347642)
+Energy (ANA)   = 2.58441
+Gradient (VMC) = -1.58731 +- 0.00138777 (rel: 0.000874287)
+Gradient (ANA) = -1.58474
+
+
+Energy (VMC)   = 2.9117 +- 0.00101484 (rel: 0.000348541)
+Energy (ANA)   = 2.91163
+Gradient (VMC) = -1.68746 +- 0.00143489 (rel: 0.000850324)
+Gradient (ANA) = -1.68728
+
+
+Energy (VMC)   = 3.2567 +- 0.00113925 (rel: 0.000349818)
+Energy (ANA)   = 3.25929
+Gradient (VMC) = -1.79207 +- 0.0015518 (rel: 0.000865923)
+Gradient (ANA) = -1.78928
+
+
+Energy (VMC)   = 3.62914 +- 0.00127102 (rel: 0.000350228)
+Energy (ANA)   = 3.62731
+Gradient (VMC) = -1.88756 +- 0.00166375 (rel: 0.00088143)
+Gradient (ANA) = -1.89089
+
+
+Energy (VMC)   = 4.01532 +- 0.00141597 (rel: 0.000352641)
+Energy (ANA)   = 4.01562
+Gradient (VMC) = -1.99353 +- 0.00171515 (rel: 0.000860359)
+Gradient (ANA) = -1.99219
+
+Curve results: 
+p   E        E_ana    E - E_ana  |(g-g_ana)/g_ana| |dg/g_ana|
+0.05 100.061 100.001 0.0600539 0.00155684 0.00115507
+0.1 25.0127 25.0025 0.0102403 0.000357857 0.00115978
+0.15 11.1217 11.1167 0.00500067 0.00139904 0.00117364
+0.2 6.2625 6.26 0.00250278 0.00179692 0.00116741
+0.25 4.01635 4.01562 0.000729039 0.00041407 0.00115344
+0.3 2.80113 2.80028 0.00085089 0.00106304 0.00115529
+0.35 2.06989 2.07144 0.00155074 0.00203998 0.00115873
+0.4 1.60216 1.6025 0.000336633 0.00102286 0.00116771
+0.45 1.2848 1.28519 0.000396782 0.000503154 0.00116954
+0.5 1.06256 1.0625 5.59041e-05 0.000149902 0.00117706
+0.55 0.901602 0.902071 0.000468971 0.00120171 0.00118335
+0.6 0.784762 0.784444 0.000317189 0.000582038 0.00121535
+0.65 0.697558 0.697341 0.000216631 0.000801413 0.00123715
+0.7 0.632793 0.632704 8.88517e-05 0.00130548 0.00128851
+0.75 0.58529 0.585069 0.000220631 0.00159326 0.00135982
+0.8 0.550692 0.550625 6.67554e-05 0.00051926 0.0014557
+0.85 0.526698 0.526646 5.25975e-05 0.00112826 0.00164217
+0.9 0.511077 0.511142 6.47814e-05 0.000468173 0.00201321
+0.925 0.506136 0.50609 4.58199e-05 0.00202732 0.00241748
+0.95 0.502611 0.502633 2.21955e-05 0.000572747 0.00322308
+0.96 0.501635 0.501667 3.22002e-05 0.00160374 0.00390996
+0.97 0.50094 0.500928 1.17353e-05 0.000509491 0.00497732
+0.98 0.500398 0.500408 1.0524e-05 0.000408684 0.00716326
+0.99 0.500105 0.500101 4.29887e-06 0.000508833 0.0137899
+1.01 0.500098 0.500099 9.62473e-07 0.00123629 0.0128159
+1.02 0.500395 0.500392 2.8e-06 0.000370987 0.00621189
+1.03 0.500869 0.500874 4.71707e-06 0.000745714 0.00403576
+1.04 0.50152 0.501539 1.89801e-05 0.00159114 0.00294951
+1.05 0.502349 0.502382 3.30324e-05 0.00117944 0.00232431
+1.075 0.505226 0.505239 1.2948e-05 9.69067e-05 0.00152952
+1.1 0.509105 0.509112 7.01743e-06 0.000585982 0.00119011
+1.2 0.533683 0.533611 7.18998e-05 0.00138378 0.000839186
+1.3 0.570562 0.570429 0.000132617 0.000240643 0.000820363
+1.4 0.617707 0.617551 0.000156055 0.00057581 0.000817074
+1.5 0.673241 0.673611 0.000370313 0.00161319 0.000835179
+1.6 0.737617 0.737656 3.95313e-05 9.68644e-06 0.000839555
+1.7 0.80885 0.809005 0.000155579 0.000161298 0.000842852
+1.8 0.88689 0.88716 0.000270267 0.00107479 0.000845473
+1.9 0.972051 0.971752 0.000298767 0.000666198 0.000861301
+2 1.06247 1.0625 2.8411e-05 6.31728e-05 0.000849297
+2.2 1.26181 1.26165 0.000157965 2.63293e-06 0.000871045
+2.4 1.48383 1.4834 0.000431426 0.00105078 0.000861838
+2.6 1.7274 1.72698 0.000414244 0.00136899 0.000876654
+2.8 1.99332 1.99189 0.00143403 0.000684997 0.000872591
+3 2.27753 2.27778 0.000246766 0.000803647 0.000854022
+3.2 2.58321 2.58441 0.00120355 0.00162277 0.000875706
+3.4 2.9117 2.91163 6.94339e-05 0.00010754 0.000850416
+3.6 3.2567 3.25929 0.00259237 0.00155796 0.000867272
+3.8 3.62914 3.62731 0.0018235 0.00176141 0.000879877
+4 4.01532 4.01562 0.000301635 0.00067328 0.000860938
+