diff --git a/examples/21_deepks/02_lcao_H2O/jle.orb b/examples/21_deepks/02_lcao_H2O/jle.orb index 6fecaa8b684..49e75060a62 100644 --- a/examples/21_deepks/02_lcao_H2O/jle.orb +++ b/examples/21_deepks/02_lcao_H2O/jle.orb @@ -8,7 +8,7 @@ Number of Dorbitals--> 2 --------------------------------------------------------------------------- SUMMARY END -Mesh 205 +Mesh 201 dr 0.01 Type L N 0 0 0 @@ -62,8 +62,7 @@ dr 0.01 6.345247331791e-02 5.791188607588e-02 5.241540711817e-02 4.696361790712e-02 4.155709094895e-02 3.619638971392e-02 3.088206855820e-02 2.561467264749e-02 2.039473788254e-02 1.522279082639e-02 1.009934863353e-02 5.024918980770e-03 -8.824636488425e-14 -4.974919786756e-03 -9.899361531700e-03 -1.477285612199e-02 --1.959494423991e-02 +8.824636488425e-14 Type L N 0 0 1 1.000000000000e+00 9.998355147105e-01 9.993421562398e-01 9.985202167122e-01 @@ -116,8 +115,7 @@ dr 0.01 -6.232855556732e-02 -5.704953906849e-02 -5.177008647810e-02 -4.649509277994e-02 -4.122940087424e-02 -3.597779810401e-02 -3.074501284474e-02 -2.553571116011e-02 -2.035449352599e-02 -1.520589162508e-02 -1.009436521457e-02 -5.024299068919e-03 --2.180811153812e-14 4.974306043314e-03 9.894476794432e-03 1.475645640459e-02 -1.955627809356e-02 +-2.180811153812e-14 Type L N 0 1 0 0.000000000000e+00 7.488637748270e-03 1.497500757073e-02 2.245684235920e-02 @@ -170,8 +168,7 @@ dr 0.01 6.163241347987e-02 5.629489953858e-02 5.098844044591e-02 4.571475520896e-02 4.047554347042e-02 3.527248491362e-02 3.010723867693e-02 2.498144277778e-02 1.989671354647e-02 1.485464507002e-02 9.856808646282e-03 4.904752248416e-03 -8.084377910810e-14 -4.855948338613e-03 -9.661617874115e-03 -1.441555907126e-02 --1.911634823371e-02 +8.084377910810e-14 Type L N 0 1 1 0.000000000000e+00 1.287349883354e-02 2.573547475531e-02 3.857441713205e-02 @@ -224,8 +221,7 @@ dr 0.01 -6.113827004858e-02 -5.605889221235e-02 -5.095291481399e-02 -4.582759735266e-02 -4.069015817980e-02 -3.554776565875e-02 -3.040752943992e-02 -2.527649186198e-02 -2.016161948939e-02 -1.506979479638e-02 -1.000780800721e-02 -4.982349102379e-03 --6.437579797176e-15 4.932773078295e-03 9.809627048423e-03 1.462434920303e-02 -1.937086424077e-02 +-6.437579797176e-15 Type L N 0 2 0 0.000000000000e+00 5.535915211195e-05 2.213972080154e-04 4.979959858820e-04 @@ -278,8 +274,7 @@ dr 0.01 5.992574581769e-02 5.478191562228e-02 4.965613429040e-02 4.455121891443e-02 3.946996773718e-02 3.441515831428e-02 2.938954569414e-02 2.439586061649e-02 1.943680773090e-02 1.451506383641e-02 9.633276143556e-03 4.794060559853e-03 -4.131818525851e-15 -4.746357278055e-03 -9.442499310155e-03 -1.408595203483e-02 --1.867428087307e-02 +4.131818525851e-15 Type L N 0 2 1 0.000000000000e+00 1.378450216078e-04 5.511357836611e-04 1.239139794773e-03 @@ -332,5 +327,4 @@ dr 0.01 -5.983213508908e-02 -5.496252350283e-02 -5.004030907345e-02 -4.507498543086e-02 -4.007604502571e-02 -3.505296252697e-02 -3.001517833094e-02 -2.497208221092e-02 -1.993299713613e-02 -1.490716328841e-02 -9.903722304457e-03 -4.931701771028e-03 -4.773444701199e-14 4.882628890872e-03 9.707589564902e-03 1.446645969794e-02 -1.915100382853e-02 +4.773444701199e-14 diff --git a/examples/21_deepks/03_lcao_CsPbI3/jle.orb b/examples/21_deepks/03_lcao_CsPbI3/jle.orb index d6305545834..fb521353fc1 100644 --- a/examples/21_deepks/03_lcao_CsPbI3/jle.orb +++ b/examples/21_deepks/03_lcao_CsPbI3/jle.orb @@ -8,7 +8,7 @@ Number of Dorbitals--> 15 --------------------------------------------------------------------------- SUMMARY END -Mesh 505 +Mesh 501 dr 0.01 Type L N 0 0 0 @@ -137,8 +137,7 @@ dr 0.01 2.456687181780e-02 2.247698254089e-02 2.039473788244e-02 1.832017136277e-02 1.625331626136e-02 1.419420561609e-02 1.214287222257e-02 1.009934863343e-02 8.063667157607e-03 6.035859859702e-03 4.015958559278e-03 2.003994830204e-03 --1.013879326236e-14 -1.995994850862e-03 -3.983958889503e-03 -5.963861531376e-03 --7.935672440840e-03 +-1.013879326236e-14 Type L N 0 0 1 1.000000000000e+00 9.999736812627e-01 9.998947275446e-01 9.997631463261e-01 @@ -266,8 +265,7 @@ dr 0.01 -2.449707488472e-02 -2.242331888809e-02 -2.035449352599e-02 -1.829088748688e-02 -1.623278761765e-02 -1.418047889210e-02 -1.213424437967e-02 -1.009436521457e-02 -8.061120565135e-03 -6.034787603600e-03 -4.015641476104e-03 -2.003955273093e-03 --2.152539556643e-14 1.995955451601e-03 3.983644332825e-03 5.962802065542e-03 -7.933166270408e-03 +-2.152539556643e-14 Type L N 0 0 2 1.000000000000e+00 9.999407834256e-01 9.997631463261e-01 9.994671265693e-01 @@ -395,8 +393,7 @@ dr 0.01 2.438101106288e-02 2.233405029550e-02 2.028752548256e-02 1.824214343873e-02 1.619860778282e-02 1.415761871821e-02 1.211987281517e-02 1.008606279506e-02 8.056877316584e-03 6.033000763990e-03 4.015113037444e-03 2.003889345532e-03 --1.032727057682e-14 -1.995889787287e-03 -3.983120104895e-03 -5.961036540185e-03 --7.928990375071e-03 +-1.032727057682e-14 Type L N 0 0 3 1.000000000000e+00 9.998947275446e-01 9.995789500740e-01 9.990527872577e-01 @@ -524,8 +521,7 @@ dr 0.01 -2.421907582573e-02 -2.220943239473e-02 -2.019399226493e-02 -1.817403268640e-02 -1.615082854861e-02 -1.412565161815e-02 -1.209976978111e-02 -1.007444629064e-02 -8.050939020041e-03 -6.030499721883e-03 -4.014373293476e-03 -2.003797049193e-03 --5.693301152038e-15 1.995797859365e-03 3.982386255269e-03 5.958565331551e-03 -7.923146337172e-03 +-5.693301152038e-15 Type L N 0 0 4 1.000000000000e+00 9.998355147105e-01 9.993421562398e-01 9.985202167122e-01 @@ -653,8 +649,7 @@ dr 0.01 2.401182058739e-02 2.204982184854e-02 2.007411516496e-02 1.808668578607e-02 1.608952229237e-02 1.408461467356e-02 1.207395241269e-02 1.005952257821e-02 8.043307925574e-03 6.027285010325e-03 4.013422314206e-03 2.003678386183e-03 --1.025187965103e-14 -1.995679670091e-03 -3.981442853556e-03 -5.955388966484e-03 --7.915636371220e-03 +-1.025187965103e-14 Type L N 0 0 5 1.000000000000e+00 9.997631463261e-01 9.990527872577e-01 9.978695284498e-01 @@ -782,8 +777,7 @@ dr 0.01 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-3.974239948189e-03 -5.943666384454e-03 --7.898288710223e-03 +-2.952728479378e-15 Type L N 0 1 5 0.000000000000e+00 1.357861440338e-02 2.714370659700e-02 4.068177040203e-02 @@ -2717,8 +2697,7 @@ dr 0.01 -2.359846480532e-02 -2.172685333763e-02 -1.982707528893e-02 -1.790235985300e-02 -1.595596395204e-02 -1.399116684036e-02 -1.201126469285e-02 -1.001956518686e-02 -8.019382086450e-03 -6.014029837477e-03 -4.006818182330e-03 -2.001046802860e-03 --5.818488189166e-15 1.993058581427e-03 3.974891174540e-03 5.942291050435e-03 -7.892087608559e-03 +-5.818488189166e-15 Type L N 0 1 6 0.000000000000e+00 1.567616590538e-02 3.133152382682e-02 4.694529866090e-02 @@ -2846,8 +2825,7 @@ dr 0.01 2.328862307256e-02 2.148867126214e-02 1.964880419256e-02 1.777321522919e-02 1.586615882387e-02 1.393194101988e-02 1.197490988232e-02 9.999445874703e-03 8.009952202930e-03 6.010845147414e-03 4.006544404467e-03 2.001463457678e-03 --3.142046783646e-15 -1.993473572968e-03 -3.974619578179e-03 -5.939144348909e-03 --7.882807407325e-03 +-3.142046783646e-15 Type L N 0 1 7 0.000000000000e+00 1.777231357776e-02 3.551430391107e-02 5.319570934765e-02 @@ -2975,8 +2953,7 @@ dr 0.01 -2.293411708721e-02 -2.121526839751e-02 -1.944340696504e-02 -1.762374701890e-02 -1.576161618917e-02 -1.386244011070e-02 -1.193172681357e-02 -9.975050944536e-03 -7.998037864138e-03 -6.006347664344e-03 -4.005659151598e-03 -2.001653840107e-03 -5.654981455304e-15 1.993663195391e-03 3.973741379131e-03 5.934700514069e-03 -7.871082187214e-03 +5.654981455304e-15 Type L N 0 1 8 0.000000000000e+00 1.986733488965e-02 3.969230547479e-02 5.943265499287e-02 @@ -3104,8 +3081,7 @@ dr 0.01 2.253714257459e-02 2.090833173151e-02 1.921218961681e-02 1.745497743804e-02 1.564314614968e-02 1.378331302588e-02 1.188223774327e-02 9.946798059155e-03 7.983965171988e-03 6.000778851411e-03 4.004322425848e-03 2.001697715691e-03 -2.569650465125e-16 -1.993706895811e-03 -3.972415304595e-03 -5.929198128744e-03 --7.857232873808e-03 +2.569650465125e-16 Type L N 0 1 9 0.000000000000e+00 2.196138225116e-02 4.386553738079e-02 6.565541579291e-02 @@ -3233,8 +3209,7 @@ dr 0.01 -2.209958766674e-02 -2.056923256101e-02 -1.895614711856e-02 -1.726763237121e-02 -1.551128482001e-02 -1.369496257399e-02 -1.182675050071e-02 -9.914924542104e-03 -7.967915351586e-03 -5.994271411032e-03 -4.002621787772e-03 -2.001638692586e-03 --1.970516489783e-15 1.993648108324e-03 3.970728217452e-03 5.922768312426e-03 -7.841437815587e-03 +-1.970516489783e-15 Type L N 0 1 10 0.000000000000e+00 2.405453761486e-02 4.803386797463e-02 7.186306374706e-02 @@ -3362,8 +3337,7 @@ dr 0.01 2.162324871967e-02 2.019922591684e-02 1.867614549062e-02 1.706230555915e-02 1.536644030434e-02 1.359767308400e-02 1.176546772374e-02 9.879578246665e-03 7.949997306208e-03 5.986903592707e-03 4.000608488819e-03 2.001502251543e-03 --1.873372956749e-15 -1.993512211962e-03 -3.968730960776e-03 -5.915488381213e-03 --7.823804187171e-03 +-1.873372956749e-15 Type L N 0 1 11 0.000000000000e+00 2.614684075992e-02 5.219708169449e-02 7.805454784100e-02 @@ -3491,8 +3465,7 @@ dr 0.01 -2.110992678365e-02 -1.979954099758e-02 -1.837300512556e-02 -1.683953414268e-02 -1.520896007411e-02 -1.349166941336e-02 -1.169853740733e-02 -9.840859620859e-03 -7.930281209086e-03 -5.978724337694e-03 -3.998314200916e-03 -2.001304093905e-03 --1.433062773685e-15 1.993314845367e-03 3.966454954099e-03 5.907406692538e-03 -7.804401047887e-03 +-1.433062773685e-15 Type L N 0 1 12 0.000000000000e+00 2.823830496242e-02 5.635491045368e-02 8.422874138820e-02 @@ -3620,8 +3593,7 @@ dr 0.01 2.056147246873e-02 1.937142456875e-02 1.804754154556e-02 1.659983603742e-02 1.503916451980e-02 1.337714643460e-02 1.162607820664e-02 9.798842780010e-03 7.908815336150e-03 5.969765880046e-03 3.995759400565e-03 2.001054325388e-03 -2.955820461557e-13 -1.993066073346e-03 -3.963920510208e-03 -5.898555095405e-03 --7.783275906832e-03 +2.955820461557e-13 Type L N 0 1 13 0.000000000000e+00 3.032892616314e-02 6.050705201760e-02 9.038446986217e-02 @@ -3749,8 +3721,7 @@ dr 0.01 -1.997980642947e-02 -1.891616221747e-02 -1.770058616864e-02 -1.634372941090e-02 -1.485736465730e-02 -1.325428470087e-02 -1.154819292409e-02 -9.753586754900e-03 -7.885635055621e-03 -5.960050476969e-03 -3.992957846567e-03 -2.000759689822e-03 --1.805704245164e-13 1.992772614199e-03 3.961141279644e-03 5.888955582869e-03 -7.760463572130e-03 +-1.805704245164e-13 Type L N 0 1 14 0.000000000000e+00 3.241868857802e-02 6.465318126633e-02 9.652052805586e-02 @@ -3878,8 +3849,7 @@ dr 0.01 1.936692743569e-02 1.843508839627e-02 1.733299699659e-02 1.607174316295e-02 1.466387188373e-02 1.312325918428e-02 1.146497607806e-02 9.705141821052e-03 7.860767891943e-03 5.949594201873e-03 3.989919104580e-03 2.000424829877e-03 --1.097391643459e-13 -1.992439091598e-03 -3.958126751384e-03 -5.878624036152e-03 --7.735991130873e-03 +-1.097391643459e-13 Type L N 0 2 0 0.000000000000e+00 8.857903710563e-06 3.543061382720e-05 7.971509833823e-05 @@ -4007,8 +3977,7 @@ dr 0.01 2.340119339433e-02 2.141610106276e-02 1.943680773091e-02 1.746348416906e-02 1.549630038996e-02 1.353542563114e-02 1.158102833745e-02 9.633276143572e-03 7.692335856716e-03 5.758373439379e-03 3.831553992226e-03 1.912041737081e-03 -1.957243467001e-14 -1.904408805425e-03 -3.801023194940e-03 -5.689682629999e-03 --7.570227534309e-03 +1.957243467001e-14 Type L N 0 2 1 0.000000000000e+00 2.205793945971e-05 8.822550539439e-05 1.984839303300e-04 @@ -4136,8 +4105,7 @@ dr 0.01 -2.396364733390e-02 -2.194755642994e-02 -1.993299713619e-02 -1.792055914284e-02 -1.591082961642e-02 -1.390439304016e-02 -1.190183105547e-02 -9.903722304520e-03 -7.910642273971e-03 -5.923163139955e-03 -3.941853614281e-03 -1.967278791954e-03 --1.438793695916e-14 1.959425352222e-03 3.910443921523e-03 5.852506577626e-03 -7.785068548629e-03 +-1.438793695916e-14 Type L N 0 2 2 0.000000000000e+00 4.049287540392e-05 1.619504230430e-04 3.643094071180e-04 @@ -4265,8 +4233,7 @@ dr 0.01 2.400702193894e-02 2.201078732490e-02 2.000990993169e-02 1.800555271668e-02 1.599887635283e-02 1.399103858915e-02 1.198319361471e-02 9.976491426460e-03 7.972077201349e-03 5.971090672902e-03 3.974665512743e-03 1.983928717291e-03 -1.234110183083e-15 -1.976008810552e-03 -3.942994366416e-03 -5.899862389520e-03 --7.845528254148e-03 +1.234110183083e-15 Type L N 0 2 3 0.000000000000e+00 6.418302702126e-05 2.566791456205e-04 5.773295023568e-04 @@ -4394,8 +4361,7 @@ dr 0.01 -2.388992798493e-02 -2.193369755457e-02 -1.996492768991e-02 -1.798549333285e-02 -1.599727207215e-02 -1.400214242199e-02 -1.200198210543e-02 -9.998666344515e-03 -7.994066158406e-03 -5.990046671126e-03 -3.988465430378e-03 -1.991170738925e-03 -1.498114183637e-15 1.983221921809e-03 3.956684322754e-03 5.918592263822e-03 -7.867168154911e-03 +1.498114183637e-15 Type L N 0 2 4 0.000000000000e+00 9.313205999322e-05 3.724167220720e-04 8.375195616380e-04 @@ -4523,8 +4489,7 @@ dr 0.01 2.368574050609e-02 2.178322128970e-02 1.985864469654e-02 1.791471750120e-02 1.595416209711e-02 1.397971277628e-02 1.199411200664e-02 1.000010671185e-02 8.000444558553e-03 5.997870256019e-03 3.995121873069e-03 1.994927177091e-03 --5.739287204362e-15 -1.986963364162e-03 -3.963287725164e-03 -5.926322521633e-03 --7.873445300436e-03 +-5.739287204362e-15 Type L N 0 2 5 0.000000000000e+00 1.273404406708e-04 5.091532748141e-04 1.144813371206e-03 @@ -4652,8 +4617,7 @@ dr 0.01 -2.341836205432e-02 -2.158099599494e-02 -1.971053271207e-02 -1.781060817036e-02 -1.588489891792e-02 -1.393711510310e-02 -1.197099345537e-02 -9.990290243073e-03 -7.998774221405e-03 -6.000219583494e-03 -3.998398927605e-03 -1.997076253392e-03 --4.024394944827e-15 1.989103861261e-03 3.966538667207e-03 5.928643823507e-03 -7.871801473808e-03 +-4.024394944827e-15 Type L N 0 2 6 0.000000000000e+00 1.668075986329e-04 6.668726449825e-04 1.499122632070e-03 @@ -4781,8 +4745,7 @@ dr 0.01 2.309804748840e-02 2.133613583610e-02 1.952867483397e-02 1.768030104700e-02 1.579573305709e-02 1.387975959377e-02 1.193722753903e-02 9.973029835917e-03 7.992093330830e-03 5.999366579127e-03 3.999807644053e-03 1.998371918614e-03 --5.881531371055e-15 -1.990394354165e-03 -3.967936158583e-03 -5.927800993613e-03 --7.865226630759e-03 +-5.881531371055e-15 Type L N 0 2 7 0.000000000000e+00 2.115324750899e-04 8.455545877977e-04 1.900341920688e-03 @@ -4910,8 +4873,7 @@ dr 0.01 -2.273026096644e-02 -2.105333549099e-02 -1.931711843803e-02 -1.752728924834e-02 -1.568967218955e-02 -1.381021763134e-02 -1.189498300090e-02 -9.950113479136e-03 -7.981822498467e-03 -5.996372103347e-03 -4.000053235136e-03 -1.999166002691e-03 --4.215179716678e-15 1.991185268211e-03 3.968179792623e-03 5.924842237451e-03 -7.855118832032e-03 +-4.215179716678e-15 Type L N 0 2 8 0.000000000000e+00 2.615136997338e-04 1.045175492381e-03 2.348350333891e-03 @@ -5039,8 +5001,7 @@ dr 0.01 2.231852807899e-02 2.073548097419e-02 1.907824481156e-02 1.735355218043e-02 1.556836991800e-02 1.372987125304e-02 1.184540726215e-02 9.922477751471e-03 7.968701677880e-03 5.991787225526e-03 3.999501654150e-03 1.999641036246e-03 -1.937158118173e-15 -1.991658405420e-03 -3.967632606678e-03 -5.920312050828e-03 --7.842206285216e-03 +1.937158118173e-15 Type L N 0 2 9 0.000000000000e+00 3.167496620323e-04 1.265708661757e-03 2.843012149085e-03 @@ -5168,8 +5129,7 @@ dr 0.01 -2.186552595064e-02 -2.038464876582e-02 -1.881367671460e-02 -1.716037129567e-02 -1.543284973482e-02 -1.363954548307e-02 -1.178916738894e-02 -9.890657741150e-03 -7.953149382214e-03 -5.985922097182e-03 -3.998358484323e-03 -1.999899516171e-03 --5.755672442125e-16 1.991915853486e-03 3.966498545809e-03 5.914516885485e-03 -7.826900859945e-03 +-5.755672442125e-16 Type L N 0 2 10 0.000000000000e+00 3.772385413957e-04 1.507124438344e-03 3.384177137189e-03 @@ -5297,8 +5257,7 @@ dr 0.01 2.137355297354e-02 2.000253761936e-02 1.852467135921e-02 1.694868373276e-02 1.528381908038e-02 1.353978274261e-02 1.172668489572e-02 9.854982346318e-03 7.935418617601e-03 5.978962668647e-03 3.996746594000e-03 2.000002655432e-03 -7.352238237452e-16 -1.992018581009e-03 -3.964899499314e-03 -5.907640473578e-03 --7.809451546130e-03 +7.352238237452e-16 Type L N 0 2 11 0.000000000000e+00 4.429783215925e-04 1.769390264998e-03 3.971680737532e-03 @@ -5426,8 +5385,7 @@ dr 0.01 -2.084474934029e-02 -1.959067257934e-02 -1.821230683654e-02 -1.671925049925e-02 -1.512181891765e-02 -1.343097364395e-02 -1.165824770506e-02 -9.815667414926e-03 -7.915671253512e-03 -5.971026356592e-03 -3.994743174124e-03 -1.999988864728e-03 --2.796604016872e-15 1.992004845352e-03 3.962912043060e-03 5.899798831132e-03 -7.790017643725e-03 +-2.796604016872e-15 Type L N 0 2 12 0.000000000000e+00 5.139667976543e-04 2.052470719749e-03 4.605344174022e-03 @@ -5555,8 +5513,7 @@ dr 0.01 2.028120681365e-02 1.915050783804e-02 1.787757686868e-02 1.647274237314e-02 1.494730034812e-02 1.331342409056e-02 1.158406762954e-02 9.772863580584e-03 7.894016223628e-03 5.962190639144e-03 3.992398763675e-03 1.999883246193e-03 -3.366574219606e-14 -1.991899648386e-03 -3.960586313265e-03 -5.891068511996e-03 --7.768706357150e-03 +3.366574219606e-14 Type L N 0 2 13 0.000000000000e+00 5.902015810709e-04 2.356327536529e-03 5.284974544796e-03 @@ -5684,8 +5641,7 @@ dr 0.01 -1.968502510624e-02 -1.868348090294e-02 -1.752144148284e-02 -1.620978627120e-02 -1.476066618890e-02 -1.318739179529e-02 -1.150431170028e-02 -9.726682350220e-03 -7.870530363908e-03 -5.952508655184e-03 -3.989747628580e-03 -1.999702772377e-03 -2.443189855651e-14 1.991719895140e-03 3.957956303047e-03 5.881502021391e-03 -7.745593302892e-03 +2.443189855651e-14 Type L N 0 2 14 0.000000000000e+00 6.716801014383e-04 2.680919619823e-03 6.010364900568e-03 @@ -5813,5 +5769,4 @@ dr 0.01 1.905834073421e-02 1.819104172108e-02 1.714485505402e-02 1.593099134323e-02 1.456229459401e-02 1.305310713371e-02 1.141912010206e-02 9.677211055811e-03 7.845270360747e-03 5.942018149966e-03 3.986813713968e-03 1.999459256681e-03 -5.731404907568e-14 -1.991477351402e-03 -3.955045766289e-03 -5.871136653877e-03 --7.720734267088e-03 +5.731404907568e-14 diff --git a/source/source_basis/module_ao/ORB_read.cpp b/source/source_basis/module_ao/ORB_read.cpp index b08cb3ac01b..09c1b24b822 100644 --- a/source/source_basis/module_ao/ORB_read.cpp +++ b/source/source_basis/module_ao/ORB_read.cpp @@ -7,7 +7,9 @@ #include #include +#include #include // Peize Lin fix bug about strcmp 2016-08-02 +#include //============================== // Define an object here! @@ -378,6 +380,7 @@ void LCAO_Orbitals::read_orb_file(std::ofstream& ofs_in, // GlobalV::ofs_running ModuleBase::TITLE("LCAO_Orbitals", "read_orb_file"); char word[80]; std::string orb_label; + double declared_rcut = -1.0; if (my_rank == 0) { while (ifs.good()) @@ -388,6 +391,15 @@ void LCAO_Orbitals::read_orb_file(std::ofstream& ofs_in, // GlobalV::ofs_running ifs >> orb_label; continue; } + if (std::strcmp(word, "Radius") == 0) + { + ifs >> word; + if (std::strcmp(word, "Cutoff(a.u.)") == 0) + { + ifs >> declared_rcut; + } + continue; + } if (std::strcmp(word, "Lmax") == 0) { ifs >> lmax; @@ -448,6 +460,18 @@ void LCAO_Orbitals::read_orb_file(std::ofstream& ofs_in, // GlobalV::ofs_running } ModuleBase::CHECK_NAME(ifs, "dr"); ifs >> dr; + + if (declared_rcut >= 0.0 && meshr_read > 0) + { + const double mesh_rcut = (meshr_read - 1) * dr; + const double tolerance = 1.0e-10 * std::max(1.0, std::abs(declared_rcut)); + if (std::abs(mesh_rcut - declared_rcut) > tolerance) + { + std::cout << " WARNING: The orbital file declares a cutoff radius of " << declared_rcut + << " Bohr, but (Mesh - 1) * dr is " << mesh_rcut + << " Bohr. The file will be read without modification." << std::endl; + } + } } #ifdef __MPI diff --git a/source/source_basis/module_ao/test/ORB_read_test.cpp b/source/source_basis/module_ao/test/ORB_read_test.cpp index 3fa713a51f5..de047eae76a 100644 --- a/source/source_basis/module_ao/test/ORB_read_test.cpp +++ b/source/source_basis/module_ao/test/ORB_read_test.cpp @@ -286,12 +286,12 @@ TEST_F(LcaoOrbitalsTest, ReadOrbitals) { EXPECT_EQ(aod.PhiLN(L,N).getType(), 0); EXPECT_EQ(aod.PhiLN(L,N).getL(), L); EXPECT_EQ(aod.PhiLN(L,N).getChi(), N); - EXPECT_EQ(aod.PhiLN(L,N).getNr(), 205); + EXPECT_EQ(aod.PhiLN(L,N).getNr(), 201); EXPECT_EQ(aod.PhiLN(L,N).getNk(), lcao_.kmesh); EXPECT_EQ(aod.PhiLN(L,N).getDk(), lcao_.dk); EXPECT_EQ(aod.PhiLN(L,N).getDruniform(), lcao_.dr_uniform); - for (int ir = 0; ir != 205; ++ir) { + for (int ir = 0; ir != 201; ++ir) { EXPECT_DOUBLE_EQ(aod.PhiLN(L,N).getRab(ir), 0.01); EXPECT_DOUBLE_EQ(aod.PhiLN(L,N).getRadial(ir), 0.01*ir); } @@ -340,5 +340,3 @@ int main(int argc, char **argv) return result; } - - diff --git a/source/source_basis/module_ao/test/lcao_H2O/jle.orb b/source/source_basis/module_ao/test/lcao_H2O/jle.orb index 6fecaa8b684..49e75060a62 100644 --- a/source/source_basis/module_ao/test/lcao_H2O/jle.orb +++ b/source/source_basis/module_ao/test/lcao_H2O/jle.orb @@ -8,7 +8,7 @@ Number of Dorbitals--> 2 --------------------------------------------------------------------------- SUMMARY END -Mesh 205 +Mesh 201 dr 0.01 Type L N 0 0 0 @@ -62,8 +62,7 @@ dr 0.01 6.345247331791e-02 5.791188607588e-02 5.241540711817e-02 4.696361790712e-02 4.155709094895e-02 3.619638971392e-02 3.088206855820e-02 2.561467264749e-02 2.039473788254e-02 1.522279082639e-02 1.009934863353e-02 5.024918980770e-03 -8.824636488425e-14 -4.974919786756e-03 -9.899361531700e-03 -1.477285612199e-02 --1.959494423991e-02 +8.824636488425e-14 Type L N 0 0 1 1.000000000000e+00 9.998355147105e-01 9.993421562398e-01 9.985202167122e-01 @@ -116,8 +115,7 @@ dr 0.01 -6.232855556732e-02 -5.704953906849e-02 -5.177008647810e-02 -4.649509277994e-02 -4.122940087424e-02 -3.597779810401e-02 -3.074501284474e-02 -2.553571116011e-02 -2.035449352599e-02 -1.520589162508e-02 -1.009436521457e-02 -5.024299068919e-03 --2.180811153812e-14 4.974306043314e-03 9.894476794432e-03 1.475645640459e-02 -1.955627809356e-02 +-2.180811153812e-14 Type L N 0 1 0 0.000000000000e+00 7.488637748270e-03 1.497500757073e-02 2.245684235920e-02 @@ -170,8 +168,7 @@ dr 0.01 6.163241347987e-02 5.629489953858e-02 5.098844044591e-02 4.571475520896e-02 4.047554347042e-02 3.527248491362e-02 3.010723867693e-02 2.498144277778e-02 1.989671354647e-02 1.485464507002e-02 9.856808646282e-03 4.904752248416e-03 -8.084377910810e-14 -4.855948338613e-03 -9.661617874115e-03 -1.441555907126e-02 --1.911634823371e-02 +8.084377910810e-14 Type L N 0 1 1 0.000000000000e+00 1.287349883354e-02 2.573547475531e-02 3.857441713205e-02 @@ -224,8 +221,7 @@ dr 0.01 -6.113827004858e-02 -5.605889221235e-02 -5.095291481399e-02 -4.582759735266e-02 -4.069015817980e-02 -3.554776565875e-02 -3.040752943992e-02 -2.527649186198e-02 -2.016161948939e-02 -1.506979479638e-02 -1.000780800721e-02 -4.982349102379e-03 --6.437579797176e-15 4.932773078295e-03 9.809627048423e-03 1.462434920303e-02 -1.937086424077e-02 +-6.437579797176e-15 Type L N 0 2 0 0.000000000000e+00 5.535915211195e-05 2.213972080154e-04 4.979959858820e-04 @@ -278,8 +274,7 @@ dr 0.01 5.992574581769e-02 5.478191562228e-02 4.965613429040e-02 4.455121891443e-02 3.946996773718e-02 3.441515831428e-02 2.938954569414e-02 2.439586061649e-02 1.943680773090e-02 1.451506383641e-02 9.633276143556e-03 4.794060559853e-03 -4.131818525851e-15 -4.746357278055e-03 -9.442499310155e-03 -1.408595203483e-02 --1.867428087307e-02 +4.131818525851e-15 Type L N 0 2 1 0.000000000000e+00 1.378450216078e-04 5.511357836611e-04 1.239139794773e-03 @@ -332,5 +327,4 @@ dr 0.01 -5.983213508908e-02 -5.496252350283e-02 -5.004030907345e-02 -4.507498543086e-02 -4.007604502571e-02 -3.505296252697e-02 -3.001517833094e-02 -2.497208221092e-02 -1.993299713613e-02 -1.490716328841e-02 -9.903722304457e-03 -4.931701771028e-03 -4.773444701199e-14 4.882628890872e-03 9.707589564902e-03 1.446645969794e-02 -1.915100382853e-02 +4.773444701199e-14 diff --git a/source/source_basis/module_nao/atomic_radials.cpp b/source/source_basis/module_nao/atomic_radials.cpp index dfc4028344b..edcf1161a43 100644 --- a/source/source_basis/module_nao/atomic_radials.cpp +++ b/source/source_basis/module_nao/atomic_radials.cpp @@ -9,6 +9,7 @@ #include "source_base/projgen.h" +#include #include #include #include @@ -119,6 +120,7 @@ void AtomicRadials::read_abacus_orb(std::ifstream& ifs, std::ofstream* ptr_log, * */ int ngrid = 0; // number of grid points double dr = 0; // grid spacing + double declared_rcut = -1.0; std::string tmp; if (rank == 0) @@ -143,6 +145,14 @@ void AtomicRadials::read_abacus_orb(std::ifstream& ifs, std::ofstream* ptr_log, { ifs >> orb_ecut_; } + else if (tmp == "Radius") + { + ifs >> tmp; + if (tmp == "Cutoff(a.u.)") + { + ifs >> declared_rcut; + } + } else if (tmp == "Lmax") { ifs >> lmax_; @@ -167,6 +177,18 @@ void AtomicRadials::read_abacus_orb(std::ifstream& ifs, std::ofstream* ptr_log, } } + if (declared_rcut >= 0.0 && ngrid > 0) + { + const double mesh_rcut = (ngrid - 1) * dr; + const double tolerance = 1.0e-10 * std::max(1.0, std::abs(declared_rcut)); + if (std::abs(mesh_rcut - declared_rcut) > tolerance) + { + std::cout << " WARNING: The orbital file declares a cutoff radius of " << declared_rcut + << " Bohr, but (Mesh - 1) * dr is " << mesh_rcut + << " Bohr. The file will be read without modification." << std::endl; + } + } + /* * calculate: * diff --git a/source/source_io/module_bessel/bessel_basis.cpp b/source/source_io/module_bessel/bessel_basis.cpp index 0e1758bb269..8858d4e9962 100644 --- a/source/source_io/module_bessel/bessel_basis.cpp +++ b/source/source_io/module_bessel/bessel_basis.cpp @@ -1,43 +1,43 @@ #include "bessel_basis.h" -#include "source_io/module_parameter/parameter.h" #include "source_base/math_integral.h" #include "source_base/math_sphbes.h" #include "source_base/parallel_common.h" #include "source_base/timer.h" +#include "source_io/module_parameter/parameter.h" + +#include +#include #include Bessel_Basis::Bessel_Basis() { - Ecut_number = 0; - Dk = 0.0; + Ecut_number = 0; + Dk = 0.0; } Bessel_Basis::~Bessel_Basis() { } - // the function is called in numerical_basis. -void Bessel_Basis::init( - const bool start_from_file, - const double &ecutwfc, - const int &ntype, - const int &lmax_in, - const bool &smooth, - const double &sigma, - const double &rcut_in, - const double &tol_in, - const UnitCell& ucell, - const double &dk, - const double &dr - ) +void Bessel_Basis::init(const bool start_from_file, + const double& ecutwfc, + const int& ntype, + const int& lmax_in, + const bool& smooth, + const double& sigma, + const double& rcut_in, + const double& tol_in, + const UnitCell& ucell, + const double& dk, + const double& dr) { - ModuleBase::TITLE("Bessel_Basis", "init"); - this->Dk = dk; - this->ecut = ecutwfc; - this->rcut = rcut_in; - this->tolerence = tol_in; + ModuleBase::TITLE("Bessel_Basis", "init"); + this->Dk = dk; + this->ecut = ecutwfc; + this->rcut = rcut_in; + this->tolerence = tol_in; this->smooth = smooth; this->sigma = sigma; @@ -45,163 +45,133 @@ void Bessel_Basis::init( // setup Ecut_number // ne * pi / rcut = sqrt(ecut) (Rydberg) //---------------------------------------------- - // this->Ecut_number = static_cast( sqrt( 2.0 * ecut )* rcut/ModuleBase::PI );// hartree this->Ecut_number = static_cast(sqrt(ecut) * rcut / ModuleBase::PI); // Rydberg Unit. assert(this->Ecut_number > 0); //------------------ - // Making a table - //------------------ - - this->init_TableOne( smooth, sigma, ecutwfc, rcut, dr, Dk, lmax_in, Ecut_number, tolerence); - -//----------------------------------------------- -// for test. -//----------------------------------------------- -// GlobalV::ofs_running << "\n TableOne:"; -// for(int i=0; iallocate_C4(ntype, lmax_in, ucell.nmax, Ecut_number, ucell); - // check tolerence - this->readin_C4("INPUTs", ntype, ecut, rcut, Ecut_number, tolerence, ucell); + // Making a table + //------------------ + + this->init_TableOne(smooth, sigma, ecutwfc, rcut, dr, Dk, lmax_in, Ecut_number, tolerence); + + //----------------------------------------------- + // for test. + //----------------------------------------------- + if (start_from_file) + { + // setup C4 + this->allocate_C4(ntype, lmax_in, ucell.nmax, Ecut_number, ucell); + // check tolerence + this->readin_C4("INPUTs", ntype, ecut, rcut, Ecut_number, tolerence, ucell); #ifdef __MPI - Parallel_Common::bcast_double( C4.ptr, C4.getSize() ); + Parallel_Common::bcast_double(C4.ptr, C4.getSize()); #endif - this->init_Faln(ntype, lmax_in, ucell.nmax, Ecut_number, ucell); - } + this->init_Faln(ntype, lmax_in, ucell.nmax, Ecut_number, ucell); + } - return; + return; } -double Bessel_Basis::Polynomial_Interpolation2 - (const int &l, const int &ie, const double &gnorm)const +double Bessel_Basis::Polynomial_Interpolation2(const int& l, const int& ie, const double& gnorm) const { - const double position = gnorm / this->Dk; - const int iq = static_cast(position); - /* - if(iq >= kmesh-4) - { - std::cout << "\n iq = " << iq; - std::cout << "\n kmesh = " << kmesh; - ModuleBase::QUIT(); - } - */ - assert(iq < kmesh-4); - const double x0 = position - static_cast(iq); - const double x1 = 1.0 - x0; - const double x2 = 2.0 - x0; - const double x3 = 3.0 - x0; - const double y= - this->TableOne(l, ie, iq) * x1 * x2 * x3 / 6.0 + - this->TableOne(l, ie, iq+1) * x0 * x2 * x3 / 2.0 - - this->TableOne(l, ie, iq+2) * x1 * x0 * x3 / 2.0 + - this->TableOne(l, ie, iq+3) * x1 * x2 * x0 / 6.0 ; - return y; + const double position = gnorm / this->Dk; + const int iq = static_cast(position); + assert(iq < kmesh - 4); + const double x0 = position - static_cast(iq); + const double x1 = 1.0 - x0; + const double x2 = 2.0 - x0; + const double x3 = 3.0 - x0; + const double y = this->TableOne(l, ie, iq) * x1 * x2 * x3 / 6.0 + this->TableOne(l, ie, iq + 1) * x0 * x2 * x3 / 2.0 + - this->TableOne(l, ie, iq + 2) * x1 * x0 * x3 / 2.0 + this->TableOne(l, ie, iq + 3) * x1 * x2 * x0 / 6.0; + return y; } -double Bessel_Basis::Polynomial_Interpolation( - const int &it, const int &l, const int &ic, const double &gnorm)const +double Bessel_Basis::Polynomial_Interpolation(const int& it, const int& l, const int& ic, const double& gnorm) const { - const double position = gnorm / this->Dk; - const int iq = static_cast(position); - assert(iq < kmesh-4); - const double x0 = position - static_cast(iq); - const double x1 = 1.0 - x0; - const double x2 = 2.0 - x0; - const double x3 = 3.0 - x0; - const double y= - this->Faln(it, l, ic, iq) * x1 * x2 * x3 / 6.0 + - this->Faln(it, l, ic, iq+1) * x0 * x2 * x3 / 2.0 - - this->Faln(it, l, ic, iq+2) * x1 * x0 * x3 / 2.0 + - this->Faln(it, l, ic, iq+3) * x1 * x2 * x0 / 6.0 ; - return y; + const double position = gnorm / this->Dk; + const int iq = static_cast(position); + assert(iq < kmesh - 4); + const double x0 = position - static_cast(iq); + const double x1 = 1.0 - x0; + const double x2 = 2.0 - x0; + const double x3 = 3.0 - x0; + const double y = this->Faln(it, l, ic, iq) * x1 * x2 * x3 / 6.0 + this->Faln(it, l, ic, iq + 1) * x0 * x2 * x3 / 2.0 + - this->Faln(it, l, ic, iq + 2) * x1 * x0 * x3 / 2.0 + this->Faln(it, l, ic, iq + 3) * x1 * x2 * x0 / 6.0; + return y; } -void Bessel_Basis::init_Faln( - const int &ntype, - const int &lmax, - const int &nmax, - const int &ecut_number, - const UnitCell& ucell) +void Bessel_Basis::init_Faln(const int& ntype, const int& lmax, const int& nmax, const int& ecut_number, const UnitCell& ucell) { - ModuleBase::TITLE("Bessel_Basis","init_Faln"); - ModuleBase::timer::start("Spillage","init_Faln"); - assert( this->kmesh > 0); - - this->Faln.create(ntype, lmax+1, nmax, this->kmesh); - - this->nwfc = 0; - for(int it=0; itkmesh; ik++) - { - this->Faln(it, il, in, ik) += this->C4(it, il, in, ie) * this->TableOne(il, ie, ik); - } - } - nwfc+=2*il+1; - } - } - } - ModuleBase::GlobalFunc::OUT("nwfc = ",nwfc); - - ModuleBase::timer::end("Spillage","init_Faln"); - return; + ModuleBase::TITLE("Bessel_Basis", "init_Faln"); + ModuleBase::timer::start("Spillage", "init_Faln"); + assert(this->kmesh > 0); + + this->Faln.create(ntype, lmax + 1, nmax, this->kmesh); + + this->nwfc = 0; + for (int it = 0; it < ntype; it++) + { + for (int il = 0; il < ucell.atoms[it].nwl + 1; il++) + { + for (int in = 0; in < ucell.atoms[it].l_nchi[il]; in++) + { + for (int ie = 0; ie < ecut_number; ie++) + { + for (int ik = 0; ik < this->kmesh; ik++) + { + this->Faln(it, il, in, ik) += this->C4(it, il, in, ie) * this->TableOne(il, ie, ik); + } + } + nwfc += 2 * il + 1; + } + } + } + ModuleBase::GlobalFunc::OUT("nwfc = ", nwfc); + + ModuleBase::timer::end("Spillage", "init_Faln"); + return; } // be called in Bessel_Basis::init() -void Bessel_Basis::init_TableOne( - const bool smooth_in, // mohan add 2009-08-28 - const double &sigma_in, // mohan add 2009-08-28 - const double &ecutwfc, - const double &rcut, - const double &dr, - const double &dk, - const int &lmax, - const int &ecut_number, - const double &tolerence) +void Bessel_Basis::init_TableOne(const bool smooth_in, // mohan add 2009-08-28 + const double& sigma_in, // mohan add 2009-08-28 + const double& ecutwfc, + const double& rcut, + const double& dr, + const double& dk, + const int& lmax, + const int& ecut_number, + const double& tolerence) { - ModuleBase::TITLE("Bessel_Basis","init_TableOne"); - ModuleBase::timer::start("Spillage","TableONe"); - // check - assert(ecutwfc > 0.0); - assert(dr > 0.0); - assert(dk > 0.0); - - // init kmesh - this->kmesh = static_cast(sqrt(ecutwfc) / dk) +1 + 4; - if (kmesh % 2 == 0)++kmesh; - ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running, "kmesh",kmesh); - ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running, "dk",dk); - - // init Table One - this->TableOne.create(lmax+1, ecut_number, kmesh); - - // init rmesh - int rmesh = static_cast( rcut / dr ) + 4; - if (rmesh % 2 == 0) ++rmesh; - ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running, "rmesh",rmesh); - ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running, "dr",dr); - - // allocate rmesh and Jlk and eigenvalue of Jlq - // double *r = new double[rmesh]; - // double *rab = new double[rmesh]; - // double *jle = new double[rmesh]; - // double *jlk = new double[rmesh]; - // double *g = new double[rmesh]; // smooth function - // double *function = new double[rmesh]; - // double *en = new double[ecut_number]; + ModuleBase::TITLE("Bessel_Basis", "init_TableOne"); + ModuleBase::timer::start("Spillage", "TableONe"); + // check + assert(ecutwfc > 0.0); + assert(dr > 0.0); + assert(dk > 0.0); + + // init kmesh + this->kmesh = static_cast(sqrt(ecutwfc) / dk) + 1 + 4; + if (kmesh % 2 == 0) + { + ++kmesh; + } + ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running, "kmesh", kmesh); + ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running, "dk", dk); + + // init Table One + this->TableOne.create(lmax + 1, ecut_number, kmesh); + + // init rmesh + int rmesh = static_cast(rcut / dr) + 4; + if (rmesh % 2 == 0) + { + ++rmesh; + } + ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running, "rmesh", rmesh); + ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running, "dr", dr); + + // allocate rmesh and Jlk and eigenvalue of Jlq std::vector r(rmesh); std::vector rab(rmesh); std::vector jle(rmesh); @@ -210,277 +180,263 @@ void Bessel_Basis::init_TableOne( std::vector function(rmesh); std::vector en(ecut_number); - for(int ir=0; ir(ir) * dr; - rab[ir] = dr; - if(smooth_in) - { - g[ir] = 1.0 - std::exp(-( (r[ir]-rcut)*(r[ir]-rcut)/2.0/sigma_in/sigma_in ) ); - } - } - - //caoyu add 2021-3-10 - //=========output .orb format============= - std::stringstream ss; - ss << PARAM.globalv.global_out_dir << "jle.orb"; - std::ofstream ofs(ss.str().c_str()); - ofs << "---------------------------------------------------------------------------"<< std::endl; - ofs << std::setiosflags(std::ios::left) << std::setw(28) << "Energy Cutoff(Ry)" << ecut << std::endl; - ofs << std::setiosflags(std::ios::left) << std::setw(28) << "Radius Cutoff(a.u.)" << rcut << std::endl; - ofs << std::setiosflags(std::ios::left) << std::setw(28) << "Lmax" << lmax << std::endl; - for (int l = 0; l < lmax + 1; l++) - { - switch (l) - { - case 0: - ofs << std::setiosflags(std::ios::left) << std::setw(28) << "Number of Sorbitals-->" << ecut_number << std::endl; - break; - case 1: - ofs << std::setiosflags(std::ios::left) << std::setw(28) << "Number of Porbitals-->" << ecut_number << std::endl; - break; - case 2: - ofs << std::setiosflags(std::ios::left) << std::setw(28) << "Number of Dorbitals-->" << ecut_number << std::endl; - break; - case 3: - ofs << std::setiosflags(std::ios::left) << std::setw(28) << "Number of Forbitals-->" << ecut_number << std::endl; - break; - default: - ofs << std::setiosflags(std::ios::left) << std::setw(28) << "Number of Gorbitals-->" << ecut_number << std::endl; - } - } - ofs << "---------------------------------------------------------------------------"<< std::endl; - ofs << "SUMMARY END" << std::endl << std::endl; - ofs << std::setiosflags(std::ios::left) << std::setw(28) << "Mesh" << rmesh << std::endl; - ofs << std::setiosflags(std::ios::left) << std::setw(28) << "dr" << dr << std::endl ; - //=========output .orb format============= - - // init eigenvalue of Jl - for(int l=0; lTableOne(l, ie, ik) ); - } - - }// end ie - }// end ; - - if (ofs) - { - ofs.close(); //caoyu add 2020-3-10 - } - - // delete[] en; - // delete[] jle; - // delete[] jlk; - // delete[] rab; - // delete[] g; - // delete[] r; - // delete[] function; - ModuleBase::timer::end("Spillage","TableONe"); - return; + const int cutoff_intervals = static_cast(std::round(rcut / dr)); + const double cutoff_tolerance = 1.0e-10 * std::max(1.0, std::abs(rcut)); + const bool cutoff_is_on_grid = std::abs(cutoff_intervals * dr - rcut) <= cutoff_tolerance; + + // Taoni fix 2026-07-23 + // Preserve the requested radial spacing and keep an odd number of output + // points for Simpson integration. If an exact cutoff would produce an even + // mesh, retain one additional zero-valued point beyond the cutoff. + const int cutoff_rmesh = cutoff_intervals + 1; + const int output_rmesh = cutoff_is_on_grid ? cutoff_rmesh + (cutoff_rmesh % 2 == 0 ? 1 : 0) : rmesh; + + for (int ir = 0; ir < rmesh; ir++) + { + r[ir] = static_cast(ir) * dr; + rab[ir] = dr; + if (smooth_in) + { + g[ir] = 1.0 - std::exp(-((r[ir] - rcut) * (r[ir] - rcut) / 2.0 / sigma_in / sigma_in)); + } + } + + // caoyu add 2021-3-10 + //=========output .orb format============= + std::stringstream ss; + ss << PARAM.globalv.global_out_dir << "jle.orb"; + std::ofstream ofs(ss.str().c_str()); + ofs << "---------------------------------------------------------------------------" << std::endl; + ofs << std::setiosflags(std::ios::left) << std::setw(28) << "Energy Cutoff(Ry)" << ecut << std::endl; + ofs << std::setiosflags(std::ios::left) << std::setw(28) << "Radius Cutoff(a.u.)" << rcut << std::endl; + ofs << std::setiosflags(std::ios::left) << std::setw(28) << "Lmax" << lmax << std::endl; + for (int l = 0; l < lmax + 1; l++) + { + switch (l) + { + case 0: + ofs << std::setiosflags(std::ios::left) << std::setw(28) << "Number of Sorbitals-->" << ecut_number << std::endl; + break; + case 1: + ofs << std::setiosflags(std::ios::left) << std::setw(28) << "Number of Porbitals-->" << ecut_number << std::endl; + break; + case 2: + ofs << std::setiosflags(std::ios::left) << std::setw(28) << "Number of Dorbitals-->" << ecut_number << std::endl; + break; + case 3: + ofs << std::setiosflags(std::ios::left) << std::setw(28) << "Number of Forbitals-->" << ecut_number << std::endl; + break; + default: + ofs << std::setiosflags(std::ios::left) << std::setw(28) << "Number of Gorbitals-->" << ecut_number << std::endl; + } + } + ofs << "---------------------------------------------------------------------------" << std::endl; + ofs << "SUMMARY END" << std::endl << std::endl; + ofs << std::setiosflags(std::ios::left) << std::setw(28) << "Mesh" << output_rmesh << std::endl; + ofs << std::setiosflags(std::ios::left) << std::setw(28) << "dr" << dr << std::endl; + //=========output .orb format============= + + // init eigenvalue of Jl + for (int l = 0; l < lmax + 1; l++) + { + ModuleBase::GlobalFunc::ZEROS(en.data(), ecut_number); + ModuleBase::GlobalFunc::ZEROS(jle.data(), rmesh); + ModuleBase::GlobalFunc::ZEROS(jlk.data(), rmesh); + + // calculate eigenvalue for l + ModuleBase::Sphbes::Spherical_Bessel_Roots(ecut_number, l, tolerence, en.data(), rcut); + + // for each eigenvalue + for (int ie = 0; ie < ecut_number; ie++) + { + // calculate J_{l}( en[ir]*r) + ModuleBase::Sphbes::Spherical_Bessel(rmesh, r.data(), en[ie], l, jle.data()); + + // caoyu add 2021-3-10 + //=========output .orb format============= + ofs << std::setiosflags(std::ios::right) << std::setw(20) << "Type" << std::setw(20) << "L" << std::setw(20) << "N" + << std::endl; + ofs << std::setiosflags(std::ios::right) << std::setw(20) << "0" << std::setw(20) << l << std::setw(20) << ie << std::endl; + for (int ir = 0; ir < output_rmesh; ir++) + { + // Taoni fix 2026-07-23: Output zero for points beyond the cutoff radius + const double output_value = r[ir] > rcut + cutoff_tolerance ? 0.0 : jle[ir]; + ofs << std::setiosflags(std::ios::scientific) << std::setprecision(12) << output_value << " "; + if ((ir + 1) % 4 == 0) + { + ofs << std::endl; + } + } + ofs << std::endl; + //=========output .orb format============= + + for (int ir = 0; ir < rmesh; ir++) + { + jle[ir] = jle[ir] * r[ir] * r[ir]; + } + + // mohan add 2009-08-28 + if (smooth_in) + { + for (int ir = 0; ir < rmesh; ir++) + { + jle[ir] *= g[ir]; + } + } + + for (int ik = 0; ik < kmesh; ik++) + { + // calculate J_{l}( ik*dk*r ) + ModuleBase::Sphbes::Spherical_Bessel(rmesh, r.data(), ik * dk, l, jlk.data()); + + // calculate the function will be integrated + for (int ir = 0; ir < rmesh; ir++) + { + function[ir] = jle[ir] * jlk[ir]; + } + + // make table value + ModuleBase::Integral::Simpson_Integral(rmesh, function.data(), rab.data(), this->TableOne(l, ie, ik)); + } + + } // end ie + } // end ; + + if (ofs) + { + ofs.close(); // caoyu add 2020-3-10 + } + + ModuleBase::timer::end("Spillage", "TableONe"); + return; } -void Bessel_Basis::readin_C4( - const std::string &name, - const int &ntype, - const int &ecut, - const int &rcut, - const int &ecut_number, - const double &tolerence, - const UnitCell& ucell) +void Bessel_Basis::readin_C4(const std::string& name, + const int& ntype, + const int& ecut, + const int& rcut, + const int& ecut_number, + const double& tolerence, + const UnitCell& ucell) { - ModuleBase::TITLE("Bessel_Basis","readin_C4"); + ModuleBase::TITLE("Bessel_Basis", "readin_C4"); - if(GlobalV::MY_RANK != 0) return; + if (GlobalV::MY_RANK != 0) + return; - std::ifstream ifs( name.c_str() ); + std::ifstream ifs(name.c_str()); - if(!ifs) - { - GlobalV::ofs_warning << " File name : " << name << std::endl; + if (!ifs) + { + GlobalV::ofs_warning << " File name : " << name << std::endl; std::string fn = "Cannot find C4 file: " + name; - ModuleBase::WARNING_QUIT("Bessel_Basis::readin_C4",fn); - } - - if (ModuleBase::GlobalFunc::SCAN_BEGIN(ifs, "")) - { - // mohan modify 2009-11-29 - for (int it = 0; it < ntype; it++) - { - std::string filec4; - ifs >> filec4; - for(int il=0; il< ucell.atoms[it].nwl+1; il++) - { - for(int in=0; in< ucell.atoms[it].l_nchi[il]; in++) - { - //for tests - //std::cout << "\n" << std::setw(5) << it << std::setw(5) << il << std::setw(5) << in; - //std::cout << "\n file=" << filec4; - std::ifstream inc4( filec4.c_str() ); - - if(!inc4) - { - GlobalV::ofs_warning << " File name : " << filec4 << std::endl; - ModuleBase::WARNING_QUIT("Bessel_Basis::readin_C4","Can not find file."); - } - - if(ModuleBase::GlobalFunc::SCAN_BEGIN(inc4, "")) - { - double tmp_ecut = 0.0; - double tmp_rcut = 0.0; - double tmp_enumber = 0.0; - double tmp_tolerence = 0.0; - ModuleBase::GlobalFunc::READ_VALUE( inc4, tmp_ecut); - ModuleBase::GlobalFunc::READ_VALUE( inc4, tmp_rcut); - ModuleBase::GlobalFunc::READ_VALUE( inc4, tmp_enumber); - ModuleBase::GlobalFunc::READ_VALUE( inc4, tmp_tolerence); - assert( tmp_ecut == this->ecut ); - assert( tmp_rcut == this->rcut ); - assert( tmp_enumber == this->Ecut_number); - assert( tmp_tolerence == this->tolerence ); - } - - bool find = false; - if(ModuleBase::GlobalFunc::SCAN_BEGIN(inc4, "")) - { - int total_nchi = 0; - ModuleBase::GlobalFunc::READ_VALUE(inc4, total_nchi); - - for(int ichi=0; ichi> title1 >> title2 >> title3; - - int tmp_type=0, tmp_l=0, tmp_n=0; - inc4 >> tmp_type >> tmp_l >> tmp_n; - //std::cout << "\n Find T=" << tmp_type << " L=" << tmp_l << " N=" << tmp_n; - - if(tmp_l == il && tmp_n == in) - //if(tmp_type == it && tmp_l == il && tmp_n == in) // mohan modify 2009-11-29 - { - find = true; - for(int ie=0; ie> this->C4(it, il, in, ie); - // for tests - //std::cout << "\n" << std::setw(5) << ie << std::setw(25) << this->C4(it, il, in, ie); - } - } - else - { - double no_use_c4 = 0.0; - for(int ie=0; ie> no_use_c4; - } - } - if(find) break; - } - } - if(!find) - { - std::cout << "\n T=" << it << " L=" << il << " N=" << in; - ModuleBase::WARNING_QUIT("Bessel_Basis::readin_C4","Can't find needed c4!"); - } - inc4.close(); - } - } - } - ModuleBase::GlobalFunc::SCAN_END(ifs, ""); - } - ifs.close(); - return; + ModuleBase::WARNING_QUIT("Bessel_Basis::readin_C4", fn); + } + + if (ModuleBase::GlobalFunc::SCAN_BEGIN(ifs, "")) + { + // mohan modify 2009-11-29 + for (int it = 0; it < ntype; it++) + { + std::string filec4; + ifs >> filec4; + for (int il = 0; il < ucell.atoms[it].nwl + 1; il++) + { + for (int in = 0; in < ucell.atoms[it].l_nchi[il]; in++) + { + // for tests + std::ifstream inc4(filec4.c_str()); + + if (!inc4) + { + GlobalV::ofs_warning << " File name : " << filec4 << std::endl; + ModuleBase::WARNING_QUIT("Bessel_Basis::readin_C4", "Can not find file."); + } + + if (ModuleBase::GlobalFunc::SCAN_BEGIN(inc4, "")) + { + double tmp_ecut = 0.0; + double tmp_rcut = 0.0; + double tmp_enumber = 0.0; + double tmp_tolerence = 0.0; + ModuleBase::GlobalFunc::READ_VALUE(inc4, tmp_ecut); + ModuleBase::GlobalFunc::READ_VALUE(inc4, tmp_rcut); + ModuleBase::GlobalFunc::READ_VALUE(inc4, tmp_enumber); + ModuleBase::GlobalFunc::READ_VALUE(inc4, tmp_tolerence); + assert(tmp_ecut == this->ecut); + assert(tmp_rcut == this->rcut); + assert(tmp_enumber == this->Ecut_number); + assert(tmp_tolerence == this->tolerence); + } + + bool find = false; + if (ModuleBase::GlobalFunc::SCAN_BEGIN(inc4, "")) + { + int total_nchi = 0; + ModuleBase::GlobalFunc::READ_VALUE(inc4, total_nchi); + + for (int ichi = 0; ichi < total_nchi; ichi++) + { + std::string title1, title2, title3; + inc4 >> title1 >> title2 >> title3; + + int tmp_type = 0, tmp_l = 0, tmp_n = 0; + inc4 >> tmp_type >> tmp_l >> tmp_n; + + if (tmp_l == il && tmp_n == in) + // if(tmp_type == it && tmp_l == il && tmp_n == in) // mohan modify 2009-11-29 + { + find = true; + for (int ie = 0; ie < ecut_number; ie++) + { + inc4 >> this->C4(it, il, in, ie); + } + } + else + { + double no_use_c4 = 0.0; + for (int ie = 0; ie < ecut_number; ie++) + { + inc4 >> no_use_c4; + } + } + if (find) + break; + } + } + if (!find) + { + std::cout << "\n T=" << it << " L=" << il << " N=" << in; + ModuleBase::WARNING_QUIT("Bessel_Basis::readin_C4", "Can't find needed c4!"); + } + inc4.close(); + } + } + } + ModuleBase::GlobalFunc::SCAN_END(ifs, ""); + } + ifs.close(); + return; } -void Bessel_Basis::allocate_C4( - const int &ntype, - const int &lmax, - const int &nmax, - const int &ecut_number, - const UnitCell& ucell) +void Bessel_Basis::allocate_C4(const int& ntype, const int& lmax, const int& nmax, const int& ecut_number, const UnitCell& ucell) { - ModuleBase::TITLE("Bessel_Basis","allocate_C4"); - - this->C4.create(ntype, lmax+1, nmax, ecut_number); - - for(int it=0; itC4(it, il, in, ie) = 1.0; - } - } - } - } - return; + ModuleBase::TITLE("Bessel_Basis", "allocate_C4"); + + this->C4.create(ntype, lmax + 1, nmax, ecut_number); + + for (int it = 0; it < ntype; it++) + { + for (int il = 0; il < ucell.atoms[it].nwl + 1; il++) + { + for (int in = 0; in < ucell.atoms[it].l_nchi[il]; in++) + { + for (int ie = 0; ie < ecut_number; ie++) + { + this->C4(it, il, in, ie) = 1.0; + } + } + } + } + return; } diff --git a/source/source_io/test/bessel_basis_test.cpp b/source/source_io/test/bessel_basis_test.cpp index 6e2de915108..459e9f108eb 100644 --- a/source/source_io/test/bessel_basis_test.cpp +++ b/source/source_io/test/bessel_basis_test.cpp @@ -436,6 +436,48 @@ class TestBesselBasis : public ::testing::Test { EXPECT_EQ(besselBasis.get_tolerence(), d_Tolerance); EXPECT_EQ(besselBasis.get_smooth(), b_Smooth); EXPECT_EQ(besselBasis.get_sigma(), d_SmoothSigma); + + std::ifstream orbital("jle.orb"); + ASSERT_TRUE(orbital.is_open()); + + std::string token; + int mesh = 0; + while (orbital >> token && token != "Mesh") + { + } + ASSERT_EQ(token, "Mesh"); + orbital >> mesh; + ASSERT_FALSE(orbital.fail()); + ASSERT_EQ(mesh, 3); + EXPECT_EQ(mesh % 2, 1); + + double output_dr = 0.0; + orbital >> token >> output_dr; + ASSERT_FALSE(orbital.fail()); + EXPECT_EQ(token, "dr"); + EXPECT_DOUBLE_EQ(output_dr, d_dr); + + while (orbital >> token && token != "N") + { + } + ASSERT_EQ(token, "N"); + + int type = 0; + int l = 0; + int n = 0; + orbital >> type >> l >> n; + ASSERT_FALSE(orbital.fail()); + EXPECT_EQ(type, 0); + EXPECT_EQ(l, 0); + EXPECT_EQ(n, 0); + + std::vector radial(mesh); + for (double& value : radial) + { + orbital >> value; + } + ASSERT_TRUE(orbital.good()); + EXPECT_DOUBLE_EQ(radial.back(), 0.0); } TEST_F(TestBesselBasis, PolynomialInterpolation2Test) { diff --git a/source/source_lcao/module_deepks/test/support/NO_GO_deepks_UT/E_delta_bands_ref.dat b/source/source_lcao/module_deepks/test/support/NO_GO_deepks_UT/E_delta_bands_ref.dat index 7e497eb30ae..5c078474ed1 100644 --- a/source/source_lcao/module_deepks/test/support/NO_GO_deepks_UT/E_delta_bands_ref.dat +++ b/source/source_lcao/module_deepks/test/support/NO_GO_deepks_UT/E_delta_bands_ref.dat @@ -1 +1 @@ --0.08058091803 +-0.08076909443 diff --git a/source/source_lcao/module_deepks/test/support/NO_GO_deepks_UT/E_delta_ref.dat b/source/source_lcao/module_deepks/test/support/NO_GO_deepks_UT/E_delta_ref.dat index 494c177b483..1c7f94acf4e 100644 --- a/source/source_lcao/module_deepks/test/support/NO_GO_deepks_UT/E_delta_ref.dat +++ b/source/source_lcao/module_deepks/test/support/NO_GO_deepks_UT/E_delta_ref.dat @@ -1 +1 @@ --0.3135463017 +-0.313773958 diff --git a/source/source_lcao/module_deepks/test/support/NO_GO_deepks_UT/F_delta_ref.dat b/source/source_lcao/module_deepks/test/support/NO_GO_deepks_UT/F_delta_ref.dat index 96be6564a5c..2b35b7e7095 100644 --- a/source/source_lcao/module_deepks/test/support/NO_GO_deepks_UT/F_delta_ref.dat +++ b/source/source_lcao/module_deepks/test/support/NO_GO_deepks_UT/F_delta_ref.dat @@ -1,5 +1,5 @@ --0.001966690223 0.0003863484866 -0.0002775679931 -0.0001490387822 0.0001336996716 -0.010866736 --0.009536649342 -0.0001507865891 0.002944084409 -0.005665599528 0.00917496669 0.003914146719 -0.005688701256 -0.009544228259 0.004286072869 +-0.00197050246 0.0003857169325 -0.000286430865 +0.000147912611 0.0001343902978 -0.01086809874 +-0.009542180958 -0.000151654385 0.002945191164 +0.005671544221 0.009179414195 0.003918275884 +0.005693226587 -0.00954786704 0.004291062558 diff --git a/source/source_lcao/module_deepks/test/support/NO_GO_deepks_UT/descriptor_ref.dat b/source/source_lcao/module_deepks/test/support/NO_GO_deepks_UT/descriptor_ref.dat index b3de52d0812..dd3bd38ffa0 100644 --- a/source/source_lcao/module_deepks/test/support/NO_GO_deepks_UT/descriptor_ref.dat +++ b/source/source_lcao/module_deepks/test/support/NO_GO_deepks_UT/descriptor_ref.dat @@ -1,24 +1,24 @@ C atom_index 1 n_descriptor 18 -1.056940269 0.1266618616 0.8734002808 0.902430529 0.970664598 0.007596404359 0.008745980544 0.01021958025 --7.027367648e-18 2.237266295e-07 0.01497960358 0.01708725446 0.02300553405 5.14127977e-19 5.904406668e-08 0.004380552522 -0.004727727944 0.005122035518 +1.060477274 0.1291064478 0.8779490569 0.907103037 0.9755199532 0.008327259964 0.009537615065 0.0110756114 +2.369759238e-18 2.268498869e-07 0.01520748138 0.01733066746 0.02327866008 -1.030185253e-18 6.154522243e-08 0.004575102944 +0.00493019975 0.005326462858 H atom_index 1 n_descriptor 18 -1.400632299 0.04117702106 0.1027305888 0.1041966275 0.1294135661 0.01642938298 0.02242890128 0.02280997959 --5.263808249e-16 2.234016552e-07 0.015913677 0.07687398759 0.07817548593 -4.778097868e-16 4.735625439e-10 0.003893476503 -0.01697098872 0.01735324613 +1.403639879 0.04233702521 0.1036347145 0.1051171034 0.1300373994 0.01706864894 0.02315803338 0.02355187044 +-5.352897961e-16 2.266531708e-07 0.0159707875 0.0778590809 0.07918226508 -4.924966793e-16 4.975654769e-10 0.004119993294 +0.01770276112 0.0181031737 H atom_index 2 n_descriptor 18 -1.181670195 0.04550076051 0.04232612155 0.04377413388 0.1245819176 0.01174657886 0.01215933419 0.02044853859 -7.197982145e-16 9.606563449e-09 0.03052951885 0.0335141051 0.03505048493 3.93594073e-16 2.191861746e-09 0.004314213193 -0.0101011116 0.0105768787 +1.184831216 0.04679103742 0.04277350838 0.04423740147 0.1253672028 0.01215294916 0.01257986411 0.02104749686 +7.492518529e-16 9.704436675e-09 0.03075646343 0.03405832655 0.03561666627 4.179742779e-16 2.279841565e-09 0.004466947552 +0.0105746405 0.01107366326 H atom_index 3 n_descriptor 18 -1.236604132 0.04560187401 0.05263608364 0.05494823354 0.1308693603 0.01393374205 0.01453588332 0.01879213875 --5.446263208e-16 1.187865741e-07 0.02895598367 0.04150173332 0.04376939009 -1.586846631e-16 2.888713946e-08 0.003184943987 -0.0118208337 0.01253806203 +1.239742588 0.04687423276 0.05317003237 0.0555070447 0.1316145116 0.01440691829 0.01502840736 0.0193624203 +-5.378502639e-16 1.204639901e-07 0.02912076931 0.04214107586 0.0444475427 -1.633806844e-16 2.992227555e-08 0.003309087288 +0.0123611807 0.01311323646 H atom_index 4 n_descriptor 18 -1.26662277 0.04521520737 0.05931915163 0.06187700248 0.1329947817 0.01527065544 0.01573939534 0.01794575804 --1.230035378e-15 1.136899733e-07 0.02742236223 0.04651814046 0.04908940065 -4.340124768e-16 2.520267511e-08 0.002668663015 -0.01279224077 0.01358768798 +1.269742593 0.04647160497 0.05990708252 0.06249145763 0.1337141738 0.01578436253 0.01626321051 0.01851494911 +-1.26080752e-15 1.151949305e-07 0.02755614603 0.04721333381 0.04982783769 -4.575941525e-16 2.599457635e-08 0.002786657168 +0.01336929136 0.01420300195 diff --git a/source/source_lcao/module_deepks/test/support/NO_GO_deepks_UT/dphialpha_x_ref.dat b/source/source_lcao/module_deepks/test/support/NO_GO_deepks_UT/dphialpha_x_ref.dat index de02a5dfd4c..3aef3bdf17e 100644 --- a/source/source_lcao/module_deepks/test/support/NO_GO_deepks_UT/dphialpha_x_ref.dat +++ b/source/source_lcao/module_deepks/test/support/NO_GO_deepks_UT/dphialpha_x_ref.dat @@ -1,230 +1,229 @@ iat : 0 ad : 0 2.003222249 iw : 6 --0.1350474564 0.04625626275 0.05280537895 0.05467537292 -0.1276010244 -0.02084843237 --0.03616664702 0.05037898374 0.006694914847 -0.01002143973 0.06008070704 0.1087221695 -0.02421620678 0.0006207542169 0.008786092567 -0.02577915935 -0.05270072757 -0.02123106461 +-0.1352040297 0.0465667125 0.05294072918 0.05509629935 -0.1279280901 -0.02107910725 +-0.03688957141 0.05093639574 0.006617495857 -0.01019832773 0.06033068483 0.1093568706 +0.024643646 0.0007436849652 0.009065066289 -0.0261699582 -0.05369626677 -0.02190518784 ad : 1 1.950638213 iw : 7 --0.1397691115 0.04496369775 0.05496396384 0.06169280578 0.1314977421 -0.02048668373 --0.04045757546 -0.04901307083 0.005223674626 -0.01222018763 -0.06249528398 0.1143462361 --0.02923601154 0.002174158519 0.01048710558 0.02521862919 -0.05355871275 0.02508972439 +-0.1399115628 0.04524556172 0.05509095083 0.0621490916 0.1318015503 -0.02070275232 +-0.04124120389 -0.04953000103 0.005125950637 -0.01241787389 -0.06272848642 0.1149759459 +-0.02970896318 0.002329188191 0.01079888591 0.02558256291 -0.05454580151 0.02583563875 ad : 2 1.709269535 iw : 4 --0.006829627906 0.001349733251 -0.007590491732 0.1840226174 -2.14203587e-05 0.001783792571 --0.08281527996 5.033860527e-06 -0.008043773926 0.1835376919 -2.91738053e-05 0.003594314003 -0.0005179431497 0.002368988524 -0.08320681159 6.982128978e-06 -0.001629049628 -0.000234809524 +-0.006832961729 0.001356174181 -0.007600605646 0.1847352904 -2.144890015e-05 0.00180072925 +-0.08403426206 5.081655816e-06 -0.008067770444 0.1845532712 -2.9234991e-05 0.003614195675 +0.0005208091132 0.002406163242 -0.08479818626 7.075918322e-06 -0.001660203317 -0.0002393003814 ad : 3 2.100474535 iw : 5 -0.2607979876 -0.09804316647 -0.09329187015 -0.1758517674 8.08727981e-05 0.040040435 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-0.001188484187 0.0001452074881 +-0.02349856667 0.0002775628243 0.01059300555 0.0002642119812 -3.93796138e-05 -0.02440751132 +0.006372704962 -0.006440479146 -0.0001635703958 2.210856516e-05 0.01531394248 -0.003577774115 ad : 4 0 iw : 7 -0 0 0 0 0.5483938892 0 -0 0.08221087936 0 0 0 0 -0 0 0 0 0 0 - +0 0 0 0 0.5492639522 0 +0 0.08078158604 0 0 0 0 +0 0 0 0 0 0 diff --git a/source/source_lcao/module_deepks/test/support/NO_GO_deepks_UT/dphialpha_z_ref.dat b/source/source_lcao/module_deepks/test/support/NO_GO_deepks_UT/dphialpha_z_ref.dat index 081aae72294..0c8f5495043 100644 --- a/source/source_lcao/module_deepks/test/support/NO_GO_deepks_UT/dphialpha_z_ref.dat +++ b/source/source_lcao/module_deepks/test/support/NO_GO_deepks_UT/dphialpha_z_ref.dat @@ -1,230 +1,229 @@ iat : 0 ad : 0 2.003222249 iw : 6 --0.1001273776 0.03429548701 -0.08674581703 -0.05280537895 -0.09460641687 0.04882858598 -0.02084843237 0.03735216985 0.08040497159 -0.03388312378 -0.06070519702 0.03705318832 --0.06008070704 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1.378450216078e-04 5.511357836611e-04 1.239139794773e-03 @@ -332,5 +327,4 @@ dr 0.01 -5.983213508908e-02 -5.496252350283e-02 -5.004030907345e-02 -4.507498543086e-02 -4.007604502571e-02 -3.505296252697e-02 -3.001517833094e-02 -2.497208221092e-02 -1.993299713613e-02 -1.490716328841e-02 -9.903722304457e-03 -4.931701771028e-03 -4.773444701199e-14 4.882628890872e-03 9.707589564902e-03 1.446645969794e-02 -1.915100382853e-02 +4.773444701199e-14 diff --git a/source/source_lcao/module_deepks/test/support/NO_GO_deepks_UT/o_delta_ref.dat b/source/source_lcao/module_deepks/test/support/NO_GO_deepks_UT/o_delta_ref.dat index b48023e5c5e..5c078474ed1 100644 --- a/source/source_lcao/module_deepks/test/support/NO_GO_deepks_UT/o_delta_ref.dat +++ b/source/source_lcao/module_deepks/test/support/NO_GO_deepks_UT/o_delta_ref.dat @@ -1 +1 @@ --0.08058091803 +-0.08076909443 diff --git a/source/source_lcao/module_deepks/test/support/NO_GO_deepks_UT/orbpre_ref.dat b/source/source_lcao/module_deepks/test/support/NO_GO_deepks_UT/orbpre_ref.dat index 3e3237ec886..086386977db 100644 --- a/source/source_lcao/module_deepks/test/support/NO_GO_deepks_UT/orbpre_ref.dat +++ b/source/source_lcao/module_deepks/test/support/NO_GO_deepks_UT/orbpre_ref.dat @@ -1,5 +1,5 @@ -1.056940269 0.1266618616 0.8734002808 0.902430529 0.970664598 0.007596404359 0.008745980544 0.01021958025 4.33680869e-19 2.237266295e-07 0.01497960358 0.01708725446 0.02300553405 -1.084202172e-19 5.904406667e-08 0.004380552522 0.004727727944 0.005122035518 -1.400632299 0.04117702106 0.1027305888 0.1041966275 0.1294135661 0.01642938298 0.02242890128 0.02280997959 -5.391601878e-16 2.234016552e-07 0.015913677 0.07687398759 0.07817548593 -4.762900144e-16 4.735625451e-10 0.003893476503 0.01697098872 0.01735324613 -1.181670195 0.04550076051 0.04232612155 0.04377413388 0.1245819176 0.01174657886 0.01215933419 0.02044853859 7.253312534e-16 9.606563449e-09 0.03052951885 0.0335141051 0.03505048493 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a/source/source_lcao/module_deepks/test/support/NO_GO_deepks_UT/stress_delta_ref.dat +++ b/source/source_lcao/module_deepks/test/support/NO_GO_deepks_UT/stress_delta_ref.dat @@ -1,3 +1,3 @@ --2.781755381e-07 -2.019757904e-09 -1.13714432e-08 --2.019757904e-09 -2.879888241e-07 4.400060866e-09 --1.13714432e-08 4.400060866e-09 -2.46754576e-07 +-2.783700345e-07 -2.043749837e-09 -1.142263096e-08 +-2.043749837e-09 -2.8811346e-07 4.410977593e-09 +-1.142263096e-08 4.410977593e-09 -2.468418051e-07 diff --git a/source/source_lcao/module_deepks/test/support/NO_GO_deepks_UT/vdpre_ref.dat b/source/source_lcao/module_deepks/test/support/NO_GO_deepks_UT/vdpre_ref.dat index 78b3c132208..fbaef8e7c2f 100644 --- a/source/source_lcao/module_deepks/test/support/NO_GO_deepks_UT/vdpre_ref.dat +++ b/source/source_lcao/module_deepks/test/support/NO_GO_deepks_UT/vdpre_ref.dat @@ -1,320 +1,320 @@ -0.6675758988 0.06109723014 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -0.1933308886 0.02610132929 0.0001468775901 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a/source/source_lcao/module_deepks/test/support/NO_KP_deepks_UT/E_delta_bands_ref.dat b/source/source_lcao/module_deepks/test/support/NO_KP_deepks_UT/E_delta_bands_ref.dat index 8d8de91f868..73f207b30c3 100644 --- a/source/source_lcao/module_deepks/test/support/NO_KP_deepks_UT/E_delta_bands_ref.dat +++ b/source/source_lcao/module_deepks/test/support/NO_KP_deepks_UT/E_delta_bands_ref.dat @@ -1 +1 @@ --0.0398377061 +-0.03990580715 diff --git a/source/source_lcao/module_deepks/test/support/NO_KP_deepks_UT/E_delta_ref.dat b/source/source_lcao/module_deepks/test/support/NO_KP_deepks_UT/E_delta_ref.dat index fa5ef95daff..a5c541f3fb6 100644 --- a/source/source_lcao/module_deepks/test/support/NO_KP_deepks_UT/E_delta_ref.dat +++ b/source/source_lcao/module_deepks/test/support/NO_KP_deepks_UT/E_delta_ref.dat @@ -1 +1 @@ --0.1774931848 +-0.1775639162 diff --git a/source/source_lcao/module_deepks/test/support/NO_KP_deepks_UT/F_delta_ref.dat b/source/source_lcao/module_deepks/test/support/NO_KP_deepks_UT/F_delta_ref.dat index d536bd5cbfc..59da8648223 100644 --- a/source/source_lcao/module_deepks/test/support/NO_KP_deepks_UT/F_delta_ref.dat +++ b/source/source_lcao/module_deepks/test/support/NO_KP_deepks_UT/F_delta_ref.dat @@ -1,3 +1,3 @@ --0.0004728929345 -0.0003772016596 0.0006485797214 -0.0004497844091 0.0003182658044 -0.0006969482618 -2.310852542e-05 5.893585522e-05 4.836854035e-05 +-0.0004741272331 -0.0003781897399 0.0006505499819 +0.0004507941153 0.0003187244626 -0.0006993446924 +2.333311782e-05 5.946527732e-05 4.879471048e-05 diff --git a/source/source_lcao/module_deepks/test/support/NO_KP_deepks_UT/descriptor_ref.dat b/source/source_lcao/module_deepks/test/support/NO_KP_deepks_UT/descriptor_ref.dat index 39af423b904..bdfd3c90165 100644 --- a/source/source_lcao/module_deepks/test/support/NO_KP_deepks_UT/descriptor_ref.dat +++ b/source/source_lcao/module_deepks/test/support/NO_KP_deepks_UT/descriptor_ref.dat @@ -1,15 +1,14 @@ O atom_index 1 n_descriptor 18 -1.829098073 0.003595392232 0.7211701876 1.156920446 1.253498837 0.04184356956 0.05595845307 0.05917886621 --4.240006338e-20 1.797666149e-21 4.264533235e-06 1.745641376e-05 0.0003634039542 -3.627614412e-20 -1.520870249e-20 3.208308532e-06 -1.253973845e-05 0.0001501550505 +1.832064153 0.003843560629 0.7229298362 1.160114611 1.256991046 0.04113640486 0.05484958724 0.05797671395 +-5.029026818e-20 -1.402862199e-20 4.38749249e-06 1.795940583e-05 0.0003715402583 -5.038696335e-20 1.477065213e-21 3.378896331e-06 +1.321338981e-05 0.0001584548694 H atom_index 1 n_descriptor 18 -0.4644558568 0.001878782073 0.0003374501873 0.001099743362 0.005247846845 0.0001282574426 0.0004126742367 0.002038460449 -8.118907832e-11 0.0001321652214 0.0002961810852 0.0003154778128 0.002013921078 1.832405564e-10 5.494959847e-05 0.0001230467995 -0.0001309944115 0.0008503941736 +0.4652739334 0.001883620041 0.0003422499867 0.001115485131 0.005323071321 0.000133369089 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39c36de04a5..5963bd36eab 100644 --- a/source/source_lcao/module_deepks/test/support/NO_KP_deepks_UT/dphialpha_x_ref.dat +++ b/source/source_lcao/module_deepks/test/support/NO_KP_deepks_UT/dphialpha_x_ref.dat @@ -2,182 +2,152 @@ iat : 0 ad : 20 5.094192361 R : 0 -1 -1 iw : 5 -0.002436850725 -0.001356070563 -0.001587305472 0.002296148589 0.0003825385488 0.001299025481 --0.001380106431 -0.0003130634469 0.0008855939637 -0.001082643662 -0.000335083815 -0.0002242517046 -0.0002609157106 -0.000338300133 0.0009766848463 0.0001066701404 0.0001690432977 -0.0002353797742 +0.002445101543 -0.001372562024 -0.001600848066 0.002311090637 0.0003858022962 0.001322321603 +-0.001405751262 -0.0003186777817 0.000896670576 -0.001098564492 -0.0003391847432 -0.0002274088867 +0.00026475261 -0.0003556868907 0.001001809511 0.0001131022156 0.0001740189141 -0.0002414347857 ad : 23 5.291649545 R : 0 -1 0 iw : 5 -0.00202013382 -0.0009999132266 0.001323806415 0.001953668099 0.0003062132711 -0.001174147046 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-0.001126824251 0.0009053450199 -0.0004130624435 0.0002615318602 -0.0002094178249 0.000826134357 -0.0006682182599 0.0003097048241 -0.0001636444191 -0.0001545673875 +-0.001834972839 0.00107844045 0.002092983139 -0.001041381939 0.0004841336362 -0.001245840606 +0.0006329951188 -0.0002881787872 -0.001140284104 0.0009163916505 -0.0004180634815 0.0002643815673 +0.0002119730511 0.0008473460498 -0.0006856274491 0.0003175874588 -0.0001681296771 -0.0001585943546 iw : 3 --0.0005438566488 0.0002991257465 0.0005753513687 0.0004808810536 -0.000229918316 -0.0004066361847 --0.0002825975045 0.0001257801642 -0.0004094862688 -0.0004130624435 0.0001853826674 9.18767869e-06 -0.0001853427925 0.000274672865 0.0003097048241 -0.0001465821053 -6.011293993e-06 -0.0001057344305 +-0.0005458524224 0.0003031141893 0.0005796395002 0.0004841336362 -0.0002314194102 -0.0004140052172 +-0.0002881787872 0.0001283545022 -0.0004147049762 -0.0004180634815 0.0001875659387 9.305993771e-06 +0.0001872763955 0.0002828909315 0.0003175874588 -0.0001500251729 -6.197574471e-06 -0.0001087755396 ad : 26 4.049413304 R : 0 1 0 iw : 4 -0.01428133181 -0.008154055683 0.008455965221 0.002718467402 -0.01014688844 -0.005089298708 --0.001706681347 0.006106996051 0.001727710988 0.000623291416 -0.006896406624 -0.005520792751 --0.0007479298101 -0.001119371361 -0.0003504252216 0.004551511217 0.003607449416 0.0004204990839 +0.01433601041 -0.008263356231 0.008511852538 0.002740615056 -0.01021395143 -0.00518521788 +-0.00174470253 0.006222095997 0.001746745319 0.00062856429 -0.006974873718 -0.005582528204 +-0.0007542570906 -0.001149338658 -0.0003587151815 0.004675066393 0.003704651181 0.0004304467712 ad : 28 5.094192361 R : 0 1 1 iw : 0 --0.0008279175926 0.0005568542785 -0.0008460043084 0.0006891508918 0.000203885935 0.0006142250623 --0.000458814061 -0.000148027439 -0.000624221249 0.0005620365148 0.0002438054346 0.0001282934285 --0.0001354500671 0.0003800933256 -0.0004223542268 -0.0001454195742 -8.998289147e-05 0.0001017868179 +-0.0008317251319 0.0005644729884 -0.000853302372 0.0006946010784 0.0002056447588 0.0006267665271 +-0.0004681747394 -0.0001510499157 -0.0006320125308 0.0005698344325 0.0002468188613 0.0001300106434 +-0.0001373293551 0.0003923541548 -0.0004346434067 -0.0001501610051 -9.268785557e-05 0.0001047484942 iw : 1 -0.003004370516 -0.001740221772 0.00270321447 -0.002605685336 -0.0007668032738 -0.001857886771 -0.001608230119 0.0005200480349 0.001752157662 -0.001860047339 -0.0007670637638 -0.0004914481519 -0.0005356566206 -0.0009584202952 0.001377086421 0.0004202309693 0.0003332178458 -0.0003892316157 +0.003015636538 -0.001762745188 0.002724143899 -0.002623737627 -0.0007726592402 -0.001893843046 +0.001639219147 0.0005301075194 0.001773294318 -0.001883446067 -0.0007763181273 -0.0004974860086 +0.000542281855 -0.0009916581515 0.001413961763 0.0004347838038 0.0003427267933 -0.0003996712886 iw : 2 --0.00243404529 0.001395094002 -0.002605685336 -0.001359719606 0.0006279667679 0.001608230119 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+0.0002360090677 0.000366980418 -0.0003996712886 0.0001840339576 -8.700438743e-06 -0.0001481140408 ad : 47 0 R : 0 0 0 iw : 5 -0 0 0 0.548393889 0 0 -0.08221087957 0 0 0 0 0 -0 0 0 0 0 0 - +0 0 0 0.5492639522 0 0 +0.08078158608 0 0 0 0 0 +0 0 0 0 0 0 diff --git a/source/source_lcao/module_deepks/test/support/NO_KP_deepks_UT/dphialpha_y_ref.dat b/source/source_lcao/module_deepks/test/support/NO_KP_deepks_UT/dphialpha_y_ref.dat index c4a36d03b06..b685519e1f7 100644 --- a/source/source_lcao/module_deepks/test/support/NO_KP_deepks_UT/dphialpha_y_ref.dat +++ b/source/source_lcao/module_deepks/test/support/NO_KP_deepks_UT/dphialpha_y_ref.dat @@ -2,182 +2,152 @@ iat : 0 ad : 20 5.094192361 R : 0 -1 -1 iw : 5 --0.003800936508 0.002115163665 0.002475837874 0.0003825385488 0.001944727432 -0.002026186227 --0.0003130634469 -0.001092508961 -0.001381326477 -0.000335083815 -0.0007748170589 -0.0002755961781 --0.0001197159945 0.0005276717663 0.0001066701404 0.0008786917309 0.0002400531349 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-0.0001561875524 -4.787642475e-05 0.000233128202 -0.0003227352854 -0.0001384158622 ad : 25 5.291649545 R : 0 1 0 iw : 0 -0.0009690141285 -0.0006185822418 -0.0009636726384 0.0001429115623 0.0004005864541 0.0007355257916 --0.000109077643 -0.0002373173037 0.0006440472763 -0.0001534142184 -0.0002798336305 0.000103780244 -4.14990109e-05 -0.0004184952588 9.751379395e-05 0.0002461828622 -8.176709497e-05 -3.650864002e-05 +0.0009734418143 -0.0006274384675 -0.0009721688901 0.0001441715468 0.0004034846929 0.0007501315003 +-0.0001112436531 -0.0002422908148 0.0006529892857 -0.0001555460928 -0.0002836638525 0.0001052088858 +4.206702849e-05 -0.0004325731219 0.0001008696366 0.0002522270829 -8.401942057e-05 -3.740499111e-05 iw : 1 -0.003667301393 -0.002017046715 -0.003313469836 0.0005753513687 0.001550372009 0.00239910345 --0.0004066361847 -0.0008481532903 0.001896002287 -0.0005090208764 -0.001037227353 0.0004375821559 -0.0001853828162 -0.001217738014 0.0003271912641 0.0008609517634 -0.0003257475357 -0.0001465821886 +0.003680759174 -0.002043941343 -0.0033384968 0.0005796395002 0.001560494101 0.002442119766 +-0.0004140052172 -0.0008655124195 0.001920601956 -0.0005156230316 -0.001049692086 0.0004428989488 +0.0001875660889 -0.001256463748 0.0003375846862 0.0008806171509 -0.0003341273089 -0.0001500252583 iw : 2 --0.0005438566488 0.0002991257465 0.0005753513687 0.0004808808986 -0.0002299184154 -0.0004066361847 --0.0002825974897 0.0001257801737 -0.0004094862688 -0.0004130622114 0.0001853828162 9.187609849e-06 -0.0001853428241 0.000274672865 0.0003097046942 -0.0001465821886 -6.011255452e-06 -0.0001057344482 +-0.0005458524224 0.0003031141893 0.0005796395002 0.0004841334801 -0.0002314195102 -0.0004140052172 +-0.0002881787705 0.0001283545129 -0.0004147049762 -0.0004180632472 0.0001875660889 9.305924292e-06 +0.0001872764275 0.0002828909315 0.0003175873255 -0.0001500252583 -6.197534928e-06 -0.0001087755578 iw : 3 --0.001327906926 0.000788755457 0.001550372009 -0.0002299184154 0.001491030643 -0.0008481532903 -0.0001257801737 -0.0008819910167 -0.0007506474215 0.0001853828162 -0.001288226523 -7.758929556e-05 -0.0001910425363 0.000573804608 -0.0001465821886 0.0009611997657 2.717252309e-05 -0.0001425448381 +-0.001333522487 0.0007999829207 0.001560494101 -0.0002314195102 0.001501149026 -0.0008655124195 +0.0001283545129 -0.000899354606 -0.00075931308 0.0001875660889 -0.001303861145 -7.820032047e-05 +0.0001933611331 0.0005874667285 -0.0001500252583 0.0009858419433 2.812951272e-05 -0.0001461992452 ad : 26 4.049413304 R : 0 1 0 iw : 4 -0.02886339143 -0.01647981463 0.01708999113 -0.01014688844 -0.01276839264 -0.01028576484 -0.006106996051 0.007614224634 0.003491803087 -0.006896406624 -0.009902465799 -0.001472733706 -0.005879418832 -0.002262313779 0.004551511217 0.006596395731 0.001045101113 -0.003916496565 +0.02897390001 -0.01670071731 0.01720294261 -0.01021395143 -0.01284860102 -0.010479623 +0.006222095997 0.00775187669 0.003530272562 -0.006974873718 -0.01001695465 -0.001491673064 +0.005947394621 -0.002322879407 0.004675066393 0.006776683948 0.001074938561 -0.004023539594 ad : 28 5.094192361 R : 0 1 1 iw : 0 -0.001291364371 -0.0008685668493 0.00131957556 0.000203885935 0.0005018499481 -0.0009580523087 --0.000148027439 -0.0003228278341 0.0009736441013 0.0002438054346 0.0003380633017 0.0001461315074 -5.223372911e-05 -0.0005928597032 -0.0001454195742 -0.0002887637295 -0.0001081578428 -4.461651515e-05 +0.001297303272 -0.0008804503153 0.001330958891 0.0002056447588 0.0005056843815 -0.0009776141601 +-0.0001510499157 -0.0003294118976 0.0009857967404 0.0002468188613 0.0003430929183 0.0001481428176 +5.301084875e-05 -0.0006119838263 -0.0001501610051 -0.0002966971676 -0.0001113272475 -4.584230054e-05 iw : 1 --0.004686139146 0.002714352749 -0.004216403763 -0.0007668032738 -0.001901257261 0.00289788356 -0.0005200480349 0.001130485111 -0.002732970041 -0.0007670637638 -0.001155379963 -0.0005737992606 --0.0002198445422 0.001494919099 0.0004202309693 0.0009910389131 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b/source/source_lcao/module_deepks/test/support/NO_KP_deepks_UT/dphialpha_z_ref.dat @@ -2,182 +2,152 @@ iat : 0 ad : 20 5.094192361 R : 0 -1 -1 iw : 5 --0.01577160613 0.008776660211 0.00773184066 0.001587305472 -0.002475837874 -0.006826640025 --0.001299025481 0.002026186227 -0.003484388558 -0.001189926041 0.001856015752 0.0001539133015 -0.000335083815 0.0003794016366 0.0002811441835 -0.0004385213997 -4.89965577e-05 -0.0001066701404 +-0.01582500646 0.008883395033 0.007802455541 0.001600848066 -0.00249696126 -0.006948171184 +-0.001322321603 0.002062522912 -0.003523948232 -0.001204076294 0.001878086949 0.0001557969717 +0.0003391847432 0.0004412712381 0.0003033143055 -0.0004731017805 -5.195098844e-05 -0.0001131022156 ad : 23 5.291649545 R : 0 -1 0 iw : 5 -0.01362204469 -0.006742554637 0.006776624581 -0.001323806415 0.002064838884 -0.006673211475 -0.001174147046 -0.001831404084 0.001482490054 -0.000565847162 0.0008825937156 -7.687977271e-05 --0.0001673745368 -0.0006250409679 0.0003221642666 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b/source/source_lcao/module_deepks/test/support/NO_KP_deepks_UT/iRmat_ref.dat @@ -25,30 +25,30 @@ 0 0 0 0 0 0 0 1 0 -0 1 0 0 1 1 0 1 0 +0 1 0 0 2 0 0 0 0 -0 0 0 0 0 1 0 0 0 -0 2 0 -0 0 0 -0 0 0 -0 0 1 0 0 0 0 2 2 0 0 2 -0 0 2 0 0 0 0 0 2 +0 0 2 0 2 0 0 0 0 +0 0 1 +0 0 0 +0 0 0 +0 2 0 0 0 0 0 0 1 0 0 0 0 0 0 +0 0 0 0 1 0 0 1 0 0 1 1 diff --git a/source/source_lcao/module_deepks/test/support/NO_KP_deepks_UT/jle.orb b/source/source_lcao/module_deepks/test/support/NO_KP_deepks_UT/jle.orb index 6fecaa8b684..49e75060a62 100644 --- a/source/source_lcao/module_deepks/test/support/NO_KP_deepks_UT/jle.orb +++ b/source/source_lcao/module_deepks/test/support/NO_KP_deepks_UT/jle.orb @@ -8,7 +8,7 @@ Number of Dorbitals--> 2 --------------------------------------------------------------------------- SUMMARY END -Mesh 205 +Mesh 201 dr 0.01 Type L N 0 0 0 @@ -62,8 +62,7 @@ dr 0.01 6.345247331791e-02 5.791188607588e-02 5.241540711817e-02 4.696361790712e-02 4.155709094895e-02 3.619638971392e-02 3.088206855820e-02 2.561467264749e-02 2.039473788254e-02 1.522279082639e-02 1.009934863353e-02 5.024918980770e-03 -8.824636488425e-14 -4.974919786756e-03 -9.899361531700e-03 -1.477285612199e-02 --1.959494423991e-02 +8.824636488425e-14 Type L N 0 0 1 1.000000000000e+00 9.998355147105e-01 9.993421562398e-01 9.985202167122e-01 @@ -116,8 +115,7 @@ dr 0.01 -6.232855556732e-02 -5.704953906849e-02 -5.177008647810e-02 -4.649509277994e-02 -4.122940087424e-02 -3.597779810401e-02 -3.074501284474e-02 -2.553571116011e-02 -2.035449352599e-02 -1.520589162508e-02 -1.009436521457e-02 -5.024299068919e-03 --2.180811153812e-14 4.974306043314e-03 9.894476794432e-03 1.475645640459e-02 -1.955627809356e-02 +-2.180811153812e-14 Type L N 0 1 0 0.000000000000e+00 7.488637748270e-03 1.497500757073e-02 2.245684235920e-02 @@ -170,8 +168,7 @@ dr 0.01 6.163241347987e-02 5.629489953858e-02 5.098844044591e-02 4.571475520896e-02 4.047554347042e-02 3.527248491362e-02 3.010723867693e-02 2.498144277778e-02 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b/source/source_lcao/module_deepks/test/support/NO_KP_deepks_UT/o_delta_ref.dat @@ -1,9 +1,9 @@ --0.004461997742 --0.004432410065 --0.004439336216 --0.004446706113 --0.004415529913 --0.004423577618 --0.004421982625 --0.004394847892 --0.004401317917 +-0.004469642413 +-0.0044399973 +-0.00444692579 +-0.004454318737 +-0.004423084083 +-0.004431135508 +-0.004429534826 +-0.004402348837 +-0.004408819655 diff --git a/source/source_lcao/module_deepks/test/support/NO_KP_deepks_UT/orbpre_ref.dat b/source/source_lcao/module_deepks/test/support/NO_KP_deepks_UT/orbpre_ref.dat index 5a4e6dfc11f..16448bd9558 100644 --- a/source/source_lcao/module_deepks/test/support/NO_KP_deepks_UT/orbpre_ref.dat +++ b/source/source_lcao/module_deepks/test/support/NO_KP_deepks_UT/orbpre_ref.dat @@ -1,27 +1,27 @@ -0.2035597949 0.0004215229555 0.08186309906 0.1289546843 0.138156727 0.004699812287 0.006211347756 0.006570054184 -2.440101941e-22 -5.125203867e-22 4.932164871e-07 1.975355456e-06 4.093233521e-05 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-0.001161000674 0.0003099149999 -0.0004833973723 3.292796009e-05 7.168728357e-05 iw : 1 -0.01110414519 -0.006405338519 -0.01079981165 0.001852244286 -0.002889082558 0.006534436311 --0.001121743466 0.001749666341 0.004187020407 -0.001385658729 0.002161314518 -0.0001736254316 --0.0003779989868 -0.003238551237 0.001037660671 -0.00161851618 0.0001273100938 0.0002771661156 +0.01114868278 -0.006494370323 -0.01087331028 0.001864964883 -0.002908923816 0.006660586271 +-0.001143576665 0.001783721199 0.004240321405 -0.001402883204 0.002188180807 -0.0001757507072 +-0.0003826259128 -0.003322580486 0.00106480865 -0.001660860893 0.0001306592731 0.0002844575957 iw : 2 --0.001646732172 0.0009499044576 0.001852244286 0.001415444712 0.0004284476757 -0.001121743466 --0.0008632833679 -0.0002594735394 -0.001051324618 -0.001433248674 -0.0003779989868 0.0002742366783 --0.0003315286583 0.0007583897246 0.0009050529002 0.0002771661156 -0.0001794504284 0.0002093502539 +-0.001653337046 0.0009631077734 0.001864964883 0.001425836396 0.0004313901118 -0.001143576665 +-0.0008811198862 -0.0002645238363 -0.001064041474 -0.001449017591 -0.0003826259128 0.0002773302818 +-0.0003351762095 0.0007784274951 0.0009298740051 0.0002844575957 -0.0001843213028 0.0002150916913 iw : 3 -0.002568530098 -0.001481636316 -0.002889082558 0.0004284476757 0.001021848881 0.001749666341 --0.0002594735394 -0.0006249165636 0.00163982885 -0.0003779989868 -0.00108599781 0.0003474237086 -0.000161052247 -0.001182916607 0.0002771661156 0.0006504327127 -0.0002210052305 -9.645843562e-05 +0.002578832209 -0.001502230506 -0.002908923816 0.0004313901118 0.00102953748 0.001783721199 +-0.0002645238363 -0.0006381135986 0.001659664271 -0.0003826259128 -0.001097516176 0.0003512658243 +0.0001627604076 -0.001214171001 0.0002844575957 0.000668555459 -0.0002270532784 -9.914601841e-05 ad : 26 4.049413304 R : 0 1 0 iw : 4 -0.04257844364 -0.02417633078 0.01875373391 -0.01113470711 -0.02250388227 -0.01145805784 -0.006803024862 0.01374930378 0.0005859403333 -0.00580624991 -0.01173476438 -0.005316990868 -0.006967314615 -0.000377863047 0.003744352724 0.007567551803 0.003428837812 -0.004493103787 +0.0427339877 -0.02448725792 0.01888781237 -0.01121431389 -0.02266477214 -0.01168819858 +0.006939666972 0.01402546533 0.0005923430479 -0.005869696236 -0.01186299305 -0.00537509094 +0.007043448182 -0.0003879429804 0.003844237659 0.007769424991 0.003520306023 -0.004612962522 ad : 28 5.094192361 R : 0 1 1 iw : 0 -0.00406420697 -0.002591654052 0.00401526231 0.0006203930529 -0.0009676729803 -0.002711808927 --0.0004189981349 0.0006535424149 0.001947926272 0.0005435718634 -0.0008478492831 -6.017198847e-05 --0.0001310001102 -0.00139810647 -0.0003901437904 0.0006085361573 4.318790069e-05 9.402414469e-05 +0.004083050775 -0.002629344125 0.004047476841 0.000625370479 -0.0009754366403 -0.002767142628 +-0.0004275476744 0.0006668777647 0.001974310669 0.0005509344706 -0.0008593332866 -6.098700989e-05 +-0.0001327744889 -0.001439673924 -0.0004017432532 0.0006266286983 4.447193099e-05 9.68196001e-05 iw : 1 --0.01419405342 0.008149246796 -0.01291285755 -0.0023437266 0.003655683914 0.008129862255 -0.001469242087 -0.00229168567 -0.00511471444 -0.001779628247 0.002775817947 0.0002329346753 -0.00050712082 0.003628639963 0.001245910782 -0.001943339298 -0.0001617149694 -0.000352068784 +-0.01424995761 0.008260998775 -0.01300343963 -0.002360227712 0.003681421921 0.008285382273 +0.001497571709 -0.00233587348 -0.005179802726 -0.001801823692 0.002810437825 0.0002358028932 +0.0005133652016 0.003731180151 0.001280874462 -0.001997874738 -0.0001662329138 -0.0003619047762 iw : 2 --0.002193105071 0.001259129718 -0.0023437266 0.001893911254 0.0005648350541 0.001469242087 --0.001152247654 -0.0003540854269 -0.001352524437 0.001775850084 0.00050712082 0.0003606093461 --0.0004279775544 0.0009329841386 -0.001165552804 -0.000352068784 -0.0002399498199 0.0002808967057 +-0.002201742757 0.001276396373 -0.002360227712 0.001907576896 0.0005688118006 0.001497571709 +-0.001175703361 -0.0003609128289 -0.001369015701 0.001795890597 0.0005133652016 0.0003647675033 +-0.0004328072919 0.0009589596205 -0.001197107328 -0.0003619047762 -0.0002464976687 0.0002885013049 iw : 3 -0.003420748363 -0.00196395785 0.003655683914 0.0005648350541 0.001375022403 -0.00229168567 --0.0003540854269 -0.0008269651152 0.00210963251 0.00050712082 0.001309980734 0.0004501951918 -0.0002024034506 -0.001455244442 -0.000352068784 -0.000842122865 -0.0002963213072 -0.0001301153287 +0.003434221202 -0.001990889931 0.003681421921 0.0005688118006 0.001385034784 -0.00233587348 +-0.0003609128289 -0.0008441487913 0.002135355155 0.0005133652016 0.001324284811 0.000455298504 +0.0002046135553 -0.001495760324 -0.0003619047762 -0.0008646415007 -0.0003043568344 -0.0001335946543 ad : 47 0 R : 0 0 0 iw : 5 -0.8778350314 -0.01899237841 0 0 0 0 -0 0 0 0 0 0 -0 0 0 0 0 0 - +0.8787772769 -0.02082997923 0 0 0 0 +0 0 0 0 0 0 +0 0 0 0 0 0 diff --git a/source/source_lcao/module_deepks/test/support/NO_KP_deepks_UT/stress_delta_ref.dat b/source/source_lcao/module_deepks/test/support/NO_KP_deepks_UT/stress_delta_ref.dat index 49053ea78fe..28e6ad1e796 100644 --- a/source/source_lcao/module_deepks/test/support/NO_KP_deepks_UT/stress_delta_ref.dat +++ b/source/source_lcao/module_deepks/test/support/NO_KP_deepks_UT/stress_delta_ref.dat @@ -1,3 +1,3 @@ -1.004974229e-06 7.499294394e-07 -1.238457495e-06 -7.499294394e-07 4.793843415e-07 -1.054309464e-06 --1.238457495e-06 -1.054309464e-06 1.389465455e-06 +1.007360957e-06 7.514217335e-07 -1.24216236e-06 +7.514217335e-07 4.794875553e-07 -1.057869553e-06 +-1.24216236e-06 -1.057869553e-06 1.392522485e-06 diff --git a/source/source_lcao/module_deepks/test/support/NO_KP_deepks_UT/vdpre_ref.dat b/source/source_lcao/module_deepks/test/support/NO_KP_deepks_UT/vdpre_ref.dat index 7ea3e5a941c..d3f46d37955 100644 --- a/source/source_lcao/module_deepks/test/support/NO_KP_deepks_UT/vdpre_ref.dat +++ 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a/source/source_lcao/module_deepks/test/support/NO_KP_deepks_UT/vdrpre_ref.dat +++ b/source/source_lcao/module_deepks/test/support/NO_KP_deepks_UT/vdrpre_ref.dat @@ -1,216 +1,216 @@ -0.9022006019 0.001265938283 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -0.0006867671573 0.0003118737213 5.478741969e-09 2.484389374e-08 0.0007682472119 2.546730763e-09 9.802916105e-09 0.0003437670443 2.902814201e-15 2.474974783e-07 1.106742305e-06 6.746724226e-07 0.000344401489 6.86562035e-15 1.123246758e-07 4.728420013e-07 3.041028689e-07 0.0001597069346 -2.606909815e-05 1.052486136e-05 1.50160704e-06 9.220031973e-06 1.760750571e-05 6.598984231e-07 3.84839452e-06 8.0970703e-06 1.625045466e-08 6.544979468e-08 1.123332837e-06 5.541294868e-06 7.884846338e-07 6.573341473e-09 2.967925929e-08 6.405630384e-07 2.445001313e-06 9.585207486e-07 -0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 --0.001217455938 -0.0004731891963 2.838254859e-07 -1.646163048e-06 -0.001134965332 1.193742549e-07 -6.363442288e-07 -0.0004599365052 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b/tests/09_DeePKS/01_NO_GO_deepks_scf/result.ref index a574f7b5c57..68f78599697 100644 --- a/tests/09_DeePKS/01_NO_GO_deepks_scf/result.ref +++ b/tests/09_DeePKS/01_NO_GO_deepks_scf/result.ref @@ -1,7 +1,7 @@ -etotref -71.3192019559872108 -etotperatomref -14.2638403912 -totalforceref 1496.479088 -totalstressref 586.394190 -deepks_desc 7.992236 -deepks_dm_eig 29.373798024907867 +etotref -71.3220409344063597 +etotperatomref -14.2644081869 +totalforceref 1496.478092 +totalstressref 586.394321 +deepks_desc 8.013102 +deepks_dm_eig 29.486510206006674 totaltimeref 1.42 diff --git a/tests/09_DeePKS/02_NO_KP_deepks_scf/result.ref b/tests/09_DeePKS/02_NO_KP_deepks_scf/result.ref index b60de190160..09362d36184 100644 --- a/tests/09_DeePKS/02_NO_KP_deepks_scf/result.ref +++ b/tests/09_DeePKS/02_NO_KP_deepks_scf/result.ref @@ -1,7 +1,7 @@ -etotref -466.9121341457200742 -etotperatomref -155.6373780486 -totalforceref 6.993259 -totalstressref 272.843732 -deepks_desc 2.121634 -deepks_dm_eig 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a/tests/09_DeePKS/04_NO_KP_deepks_md/result.ref +++ b/tests/09_DeePKS/04_NO_KP_deepks_md/result.ref @@ -1,7 +1,7 @@ -etotref -791.9912098160252 -etotperatomref -87.9990233129 -totalforceref 597.970975 -totalstressref 1145.703637 -deepks_desc 3.915230 -deepks_dm_eig 32.63180391167315 +etotref -791.9968670579009 +etotperatomref -87.9996518953 +totalforceref 597.972317 +totalstressref 1145.704922 +deepks_desc 3.943478 +deepks_dm_eig 32.817500024142575 totaltimeref 2.71 diff --git a/tests/09_DeePKS/05_NO_GO_deepks_nscf/result.ref b/tests/09_DeePKS/05_NO_GO_deepks_nscf/result.ref index 540c8789a64..0011e82345e 100644 --- a/tests/09_DeePKS/05_NO_GO_deepks_nscf/result.ref +++ b/tests/09_DeePKS/05_NO_GO_deepks_nscf/result.ref @@ -1,8 +1,8 @@ -etotref -74.3929556166736603 -etotperatomref -14.8785911233 -totalforceref 1495.625575 -totalstressref 574.321174 +etotref -74.3929603578140330 +etotperatomref -14.8785920716 +totalforceref 1495.624085 +totalstressref 574.328064 totaldosref 12 -deepks_desc 8.045214 -deepks_dm_eig 29.530460252025964 +deepks_desc 8.065871 +deepks_dm_eig 29.64256652892439 totaltimeref 1.12 diff --git a/tests/09_DeePKS/06_NO_KP_deepks_nscf/result.ref b/tests/09_DeePKS/06_NO_KP_deepks_nscf/result.ref index 123d104b339..ccecb2b1e23 100644 --- a/tests/09_DeePKS/06_NO_KP_deepks_nscf/result.ref +++ b/tests/09_DeePKS/06_NO_KP_deepks_nscf/result.ref @@ -1,8 +1,8 @@ -etotref -469.5735907784966230 -etotperatomref -156.5245302595 -totalforceref 10.194156 -totalstressref 510.485544 +etotref -469.5735878127421188 +etotperatomref -156.5245292709 +totalforceref 10.193729 +totalstressref 510.304590 totaldosref 28 -deepks_desc 2.126589 -deepks_dm_eig 10.532812121143177 +deepks_desc 2.139924 +deepks_dm_eig 10.579186882917236 totaltimeref 1.83 diff --git a/tests/09_DeePKS/07_NO_GO_deepks_relax/result.ref b/tests/09_DeePKS/07_NO_GO_deepks_relax/result.ref index 2f85b26411a..606b6157f17 100644 --- a/tests/09_DeePKS/07_NO_GO_deepks_relax/result.ref +++ b/tests/09_DeePKS/07_NO_GO_deepks_relax/result.ref @@ -1,7 +1,7 @@ -etotref -194.4576721205810088 -etotperatomref -97.2288360603 +etotref -194.4565641548485360 +etotperatomref -97.2282820774 totalforceref 0.000000 -totalstressref 848.740455 -deepks_desc 7.668886 -deepks_dm_eig 19.505572961072424 +totalstressref 848.956431 +deepks_desc 7.689596 +deepks_dm_eig 19.590103098891674 totaltimeref 1.99 diff --git a/tests/09_DeePKS/08_NO_KP_deepks_relax/result.ref b/tests/09_DeePKS/08_NO_KP_deepks_relax/result.ref index f5a14dcdfef..d868fb5c360 100644 --- a/tests/09_DeePKS/08_NO_KP_deepks_relax/result.ref +++ b/tests/09_DeePKS/08_NO_KP_deepks_relax/result.ref @@ -1,7 +1,7 @@ -etotref -212.4081273834236470 -etotperatomref -106.2040636917 -totalforceref 0.000402 -totalstressref 653.634435 -deepks_desc 7.009052 -deepks_dm_eig 19.36438129231931 +etotref -212.4085615708367527 +etotperatomref -106.2042807854 +totalforceref 0.000004 +totalstressref 653.923971 +deepks_desc 7.027650 +deepks_dm_eig 19.453201097693338 totaltimeref 2.34 diff --git a/tests/09_DeePKS/09_NO_GO_deepks_basic/result.ref b/tests/09_DeePKS/09_NO_GO_deepks_basic/result.ref index f35a963d962..a7f927b3362 100644 --- a/tests/09_DeePKS/09_NO_GO_deepks_basic/result.ref +++ b/tests/09_DeePKS/09_NO_GO_deepks_basic/result.ref @@ -1,15 +1,15 @@ -etotref -466.0431711618680310 -etotperatomref -155.3477237206 -totalforceref 3.212732 -totalstressref 7.705629 -deepks_desc 2.319019 -deepks_dm_eig 10.787022245391757 -deepks_e_label 17.12676450564565 -deepks_edelta 0.09815855485768665 -deepks_f_label 0.06247766033588327 -deepks_fdelta 0.035830471085229444 -deepks_fpre 19.558682717720625 -deepks_s_label 0.06887221878514446 -deepks_sdelta 0.03280069999030492 -deepks_spre 19.245911066988196 +etotref -466.0446462495311835 +etotperatomref -155.3482154165 +totalforceref 3.208470 +totalstressref 7.696580 +deepks_desc 2.332665 +deepks_dm_eig 10.834969589334802 +deepks_e_label 17.12681871409799 +deepks_edelta 0.098212748390754 +deepks_f_label 0.06239474838167554 +deepks_fdelta 0.035918254318698134 +deepks_s_label 0.06879072819481694 +deepks_sdelta 0.03288301294544844 +deepks_fpre 19.63103624871848 +deepks_spre 19.316847844364816 totaltimeref 1.16 diff --git a/tests/09_DeePKS/10_NO_KP_deepks_basic/result.ref b/tests/09_DeePKS/10_NO_KP_deepks_basic/result.ref index f81d9aabe92..ea65672cbb9 100644 --- a/tests/09_DeePKS/10_NO_KP_deepks_basic/result.ref +++ b/tests/09_DeePKS/10_NO_KP_deepks_basic/result.ref @@ -1,15 +1,15 @@ -etotref -1240.6585456420887112 -etotperatomref -137.8509495158 -totalforceref 2528.029131 -totalstressref 6697.767203 -deepks_desc 13.385171 -deepks_dm_eig 59.81542876955274 -deepks_e_label 45.59334426069462 -deepks_edelta 0.3236488306055705 -deepks_f_label 49.16230214404569 -deepks_fdelta 0.055381737496172145 -deepks_fpre 143.5118614048473 -deepks_s_label 31.40995540512323 -deepks_sdelta 0.040044467196650224 -deepks_spre 81.08401614309679 +etotref -1240.6627544239927374 +etotperatomref -137.8514171582 +totalforceref 2528.029706 +totalstressref 6697.768573 +deepks_desc 13.429271 +deepks_dm_eig 60.043414590983346 +deepks_e_label 45.59349893052134 +deepks_edelta 0.32380356114876463 +deepks_f_label 49.162313337362555 +deepks_fdelta 0.05545161922345462 +deepks_s_label 31.409951480863008 +deepks_sdelta 0.040156578760169204 +deepks_fpre 144.2015896368551 +deepks_spre 81.51442646603539 totaltimeref 2.07 diff --git a/tests/09_DeePKS/11_NO_GO_deepks_bandgap/result.ref b/tests/09_DeePKS/11_NO_GO_deepks_bandgap/result.ref index b4a2174c4a7..ccd7e417b14 100644 --- a/tests/09_DeePKS/11_NO_GO_deepks_bandgap/result.ref +++ b/tests/09_DeePKS/11_NO_GO_deepks_bandgap/result.ref @@ -1,10 +1,10 @@ -etotref -466.7530905050443 -etotperatomref -155.5843635017 -deepks_desc 2.297551 -deepks_dm_eig 10.742704784158393 -deepks_e_label 17.152853550955058 -deepks_edelta 0.09792547271228358 -deepks_o_label 0.29172556580830844 -deepks_odelta 9.932412417318348e-05 -deepks_oprec -0.45169372175959677 +etotref -466.7545661086007 +etotperatomref -155.5848553695 +deepks_desc 2.311243 +deepks_dm_eig 10.790392646343527 +deepks_e_label 17.152907778366117 +deepks_edelta 0.0979796953886094 +deepks_o_label 0.2917386990107892 +deepks_odelta 0.00011021762538815372 +deepks_oprec -0.4545650208159927 totaltimeref 1.22 diff --git a/tests/09_DeePKS/12_NO_GO_deepks_bandgap_2/result.ref b/tests/09_DeePKS/12_NO_GO_deepks_bandgap_2/result.ref index b4a2174c4a7..a03e13fbbcc 100644 --- a/tests/09_DeePKS/12_NO_GO_deepks_bandgap_2/result.ref +++ b/tests/09_DeePKS/12_NO_GO_deepks_bandgap_2/result.ref @@ -1,10 +1,10 @@ -etotref -466.7530905050443 -etotperatomref -155.5843635017 -deepks_desc 2.297551 -deepks_dm_eig 10.742704784158393 -deepks_e_label 17.152853550955058 -deepks_edelta 0.09792547271228358 -deepks_o_label 0.29172556580830844 -deepks_odelta 9.932412417318348e-05 -deepks_oprec -0.45169372175959677 +etotref -466.7545661086011 +etotperatomref -155.5848553695 +deepks_desc 2.311243 +deepks_dm_eig 10.790392646343507 +deepks_e_label 17.15290777836613 +deepks_edelta 0.0979796953886094 +deepks_o_label 0.2917386990107884 +deepks_odelta 0.00011021762538815372 +deepks_oprec -0.45456502081598643 totaltimeref 1.22 diff --git a/tests/09_DeePKS/13_NO_GO_deepks_bandgap_3/result.ref b/tests/09_DeePKS/13_NO_GO_deepks_bandgap_3/result.ref index 936d94803ed..f7d6a2d9b79 100644 --- a/tests/09_DeePKS/13_NO_GO_deepks_bandgap_3/result.ref +++ b/tests/09_DeePKS/13_NO_GO_deepks_bandgap_3/result.ref @@ -1,10 +1,10 @@ -etotref -466.7530905050443 -etotperatomref -155.5843635017 -deepks_desc 2.297551 -deepks_dm_eig 10.742704784158393 -deepks_e_label 17.152853550955058 -deepks_edelta 0.09792547271228358 -deepks_o_label 0.08594440507271628 -deepks_odelta 0.0013346191380371325 -deepks_oprec 0.01788986161267927 +etotref -466.7545661086011 +etotperatomref -155.5848553695 +deepks_desc 2.311243 +deepks_dm_eig 10.79039264634353 +deepks_e_label 17.15290777836613 +deepks_edelta 0.0979796953886094 +deepks_o_label 0.08593907122586014 +deepks_odelta 0.0013298283885064266 +deepks_oprec 0.019977978256221416 totaltimeref 1.22 diff --git a/tests/09_DeePKS/14_NO_KP_deepks_bandgap/result.ref b/tests/09_DeePKS/14_NO_KP_deepks_bandgap/result.ref index 1582fefe3ba..eaad134fd10 100644 --- a/tests/09_DeePKS/14_NO_KP_deepks_bandgap/result.ref +++ b/tests/09_DeePKS/14_NO_KP_deepks_bandgap/result.ref @@ -1,10 +1,10 @@ -etotref -959.2783700856231 -etotperatomref -319.7594566952 -deepks_desc 2.456992 -deepks_dm_eig 15.506898379534249 -deepks_e_label 35.25281724192405 -deepks_edelta 0.09772974729136052 -deepks_o_label 0.3368945080257191 -deepks_odelta 0.0014646771995326935 -deepks_oprec -1.2637665734018695 +etotref -959.2801177643447 +etotperatomref -319.7600392548 +deepks_desc 2.481623 +deepks_dm_eig 15.572917078828283 +deepks_e_label 35.252881467909425 +deepks_edelta 0.09779397746385143 +deepks_o_label 0.3368901699787562 +deepks_odelta 0.001465836483483085 +deepks_oprec -1.2623047688349978 totaltimeref 1.53 diff --git a/tests/09_DeePKS/15_NO_KP_deepks_bandgap_2/result.ref b/tests/09_DeePKS/15_NO_KP_deepks_bandgap_2/result.ref index 1582fefe3ba..df576425139 100644 --- a/tests/09_DeePKS/15_NO_KP_deepks_bandgap_2/result.ref +++ b/tests/09_DeePKS/15_NO_KP_deepks_bandgap_2/result.ref @@ -1,10 +1,10 @@ -etotref -959.2783700856231 -etotperatomref -319.7594566952 -deepks_desc 2.456992 -deepks_dm_eig 15.506898379534249 -deepks_e_label 35.25281724192405 -deepks_edelta 0.09772974729136052 -deepks_o_label 0.3368945080257191 -deepks_odelta 0.0014646771995326935 -deepks_oprec -1.2637665734018695 +etotref -959.2801177643445 +etotperatomref -319.7600392548 +deepks_desc 2.481623 +deepks_dm_eig 15.572917078828329 +deepks_e_label 35.25288146790942 +deepks_edelta 0.09779397746385143 +deepks_o_label 0.33689016997876464 +deepks_odelta 0.0014658364834830573 +deepks_oprec -1.2623047688350033 totaltimeref 1.53 diff --git a/tests/09_DeePKS/16_NO_KP_deepks_bandgap_3/result.ref b/tests/09_DeePKS/16_NO_KP_deepks_bandgap_3/result.ref index af081db36c1..ea9cafbd62d 100644 --- a/tests/09_DeePKS/16_NO_KP_deepks_bandgap_3/result.ref +++ b/tests/09_DeePKS/16_NO_KP_deepks_bandgap_3/result.ref @@ -1,10 +1,10 @@ -etotref -463.0496320856034 -etotperatomref -154.3498773619 -deepks_desc 2.195131 -deepks_dm_eig 10.54665348088368 -deepks_e_label 17.016754013120217 -deepks_edelta 0.09796908127552584 -deepks_o_label 0.14114716003295213 -deepks_odelta 0.0031174723761221435 -deepks_oprec 0.16883858360329146 +etotref -463.051201075849 +etotperatomref -154.3504003586 +deepks_desc 2.209128 +deepks_dm_eig 10.594302108702468 +deepks_e_label 17.016811672427572 +deepks_edelta 0.09802674526444477 +deepks_o_label 0.14113101668748954 +deepks_odelta 0.0031060959682734923 +deepks_oprec 0.17267427510456723 totaltimeref 2.96 diff --git a/tests/09_DeePKS/17_NO_GO_deepks_vdelta_1/result.ref b/tests/09_DeePKS/17_NO_GO_deepks_vdelta_1/result.ref index 19b9a895d68..6c8900b010d 100644 --- a/tests/09_DeePKS/17_NO_GO_deepks_vdelta_1/result.ref +++ b/tests/09_DeePKS/17_NO_GO_deepks_vdelta_1/result.ref @@ -1,10 +1,10 @@ -etotref -466.0431711618674 -etotperatomref -155.3477237206 -deepks_desc 2.319019 -deepks_dm_eig 10.787022245391778 -deepks_e_label 17.126764505645628 -deepks_edelta 0.09815855485768665 -deepks_h_label 49.2004824640972 -deepks_vdelta 0.2588492442773422 -deepks_vdp 176.14824751420988 +etotref -466.0446462495312 +etotperatomref -155.3482154165 +deepks_desc 2.332665 +deepks_dm_eig 10.834969589334786 +deepks_e_label 17.12681871409799 +deepks_edelta 0.098212748390754 +deepks_h_label 49.20081799936955 +deepks_vdelta 0.25909873547691953 +deepks_vdp 177.06863334804544 totaltimeref 1.22 diff --git a/tests/09_DeePKS/18_NO_GO_deepks_vdelta_2/result.ref b/tests/09_DeePKS/18_NO_GO_deepks_vdelta_2/result.ref index 9cf7e9aa0ec..513d25c3a17 100644 --- a/tests/09_DeePKS/18_NO_GO_deepks_vdelta_2/result.ref +++ b/tests/09_DeePKS/18_NO_GO_deepks_vdelta_2/result.ref @@ -1,11 +1,11 @@ -etotref -466.0431711618684 -etotperatomref -155.3477237206 -deepks_desc 2.319019 -deepks_dm_eig 10.78702224539177 -deepks_e_label 17.126764505645664 -deepks_edelta 0.09815855485768665 -deepks_h_label 49.20048246409722 -deepks_vdelta 0.2588492442773424 -deepks_phialpha 73.40481582340394 +etotref -466.0446462495314 +etotperatomref -155.3482154165 +deepks_desc 2.332665 +deepks_dm_eig 10.83496958933481 +deepks_e_label 17.126818714097997 +deepks_edelta 0.098212748390754 +deepks_h_label 49.200817999369605 +deepks_vdelta 0.2590987354769193 +deepks_phialpha 73.70574448733286 deepks_gevdm 54.0 totaltimeref 1.15 diff --git a/tests/09_DeePKS/19_NO_KP_deepks_vdelta_1/result.ref b/tests/09_DeePKS/19_NO_KP_deepks_vdelta_1/result.ref index b383d315c61..439c16c85c7 100644 --- a/tests/09_DeePKS/19_NO_KP_deepks_vdelta_1/result.ref +++ b/tests/09_DeePKS/19_NO_KP_deepks_vdelta_1/result.ref @@ -1,10 +1,10 @@ -etotref -466.043171161868 -etotperatomref -155.3477237206 -deepks_desc 2.319019 -deepks_dm_eig 10.787022245391778 -deepks_e_label 17.12676450564565 -deepks_edelta 0.09815855485768665 -deepks_h_label 98.40096492819444 -deepks_vdelta 0.5176984885546845 -deepks_vdp 352.2964950284206 +etotref -466.0446462495312 +etotperatomref -155.3482154165 +deepks_desc 2.332665 +deepks_dm_eig 10.834969589334806 +deepks_e_label 17.12681871409799 +deepks_edelta 0.098212748390754 +deepks_h_label 98.40163599873918 +deepks_vdelta 0.5181974709538388 +deepks_vdp 354.13726669609065 totaltimeref 1.17 diff --git a/tests/09_DeePKS/20_NO_KP_deepks_vdelta_2/result.ref b/tests/09_DeePKS/20_NO_KP_deepks_vdelta_2/result.ref index bb7b0736b9f..a3e62558020 100644 --- a/tests/09_DeePKS/20_NO_KP_deepks_vdelta_2/result.ref +++ b/tests/09_DeePKS/20_NO_KP_deepks_vdelta_2/result.ref @@ -1,11 +1,11 @@ -etotref -466.043171161868 -etotperatomref -155.3477237206 -deepks_desc 2.319019 -deepks_dm_eig 10.787022245391775 -deepks_e_label 17.12676450564565 -deepks_edelta 0.09815855485768665 -deepks_h_label 98.40096492819443 -deepks_vdelta 0.5176984885546849 -deepks_phialpha 146.80963164680787 -deepks_gevdm 54.0 +etotref -466.0446462495314 +etotperatomref -155.3482154165 +deepks_desc 2.332665 +deepks_dm_eig 10.8349695893348 +deepks_e_label 17.126818714097997 +deepks_edelta 0.098212748390754 +deepks_h_label 98.40163599873917 +deepks_vdelta 0.5181974709538386 +deepks_phialpha 147.41148897466576 +deepks_gevdm 54.00000000000001 totaltimeref 1.19 diff --git a/tests/09_DeePKS/21_NO_GO_deepks_vdelta_r_1/deepks_hrdelta.csr.ref b/tests/09_DeePKS/21_NO_GO_deepks_vdelta_r_1/deepks_hrdelta.csr.ref index 445b7d58f8d..2923ba09263 100644 --- a/tests/09_DeePKS/21_NO_GO_deepks_vdelta_r_1/deepks_hrdelta.csr.ref +++ b/tests/09_DeePKS/21_NO_GO_deepks_vdelta_r_1/deepks_hrdelta.csr.ref @@ -11,95 +11,95 @@ Matrix number of H_delta(R): 1 0 0 0 529 # CSR values - -1.17226740e-02 -3.62139850e-03 -7.57658616e-05 -9.43627902e-04 1.61519520e-03 -4.88126962e-03 - 2.14838886e-03 -5.69092611e-04 -1.34740806e-03 -2.17211583e-03 -8.30754807e-03 1.86867772e-03 - 7.47161074e-04 4.24371075e-03 -3.31336838e-03 -3.08073383e-04 -1.94293588e-03 1.84789083e-03 - 2.75341536e-03 -4.52073594e-04 4.07871413e-04 1.43137381e-03 4.10885575e-03 -3.62139850e-03 - -3.31857643e-03 5.55124135e-05 3.97210123e-04 -4.50233142e-04 2.17069899e-03 1.85031146e-03 - 1.16739328e-04 4.32408136e-04 5.70274689e-05 6.99594086e-04 8.77920587e-04 -3.74216359e-05 - 9.07138684e-04 -2.62303837e-03 7.06198588e-05 -2.95999181e-04 1.42369135e-03 6.63247569e-04 - 2.20553361e-04 8.23578297e-04 3.58777368e-04 3.75990027e-03 -7.57658616e-05 5.55124135e-05 - -2.29579487e-03 1.05517608e-03 7.50289951e-04 -9.10169189e-05 1.02377862e-04 -7.14728269e-05 - -5.48909920e-05 -2.21731453e-04 -2.94642184e-04 -1.21531930e-04 -8.25177686e-04 2.75393644e-04 - 1.94818297e-04 2.58520504e-04 -1.19266527e-04 -5.18116647e-05 -7.46808290e-05 2.18067883e-04 - -8.73270929e-04 -5.57969648e-04 3.20285418e-04 -9.43627902e-04 3.97210123e-04 1.05517608e-03 - 6.27129594e-04 2.10459678e-03 -1.27654053e-03 4.22599368e-04 -3.24706105e-04 -8.00733857e-04 - -1.24619255e-03 -2.64164211e-03 -7.12039715e-04 3.97104856e-04 3.86729044e-04 6.13908324e-04 - -1.21192491e-04 -1.27023518e-04 -1.27553282e-04 -2.84217179e-05 -2.61293083e-04 4.81255708e-04 - -9.33661463e-04 4.67067072e-04 1.61519520e-03 -4.50233142e-04 7.50289951e-04 2.10459678e-03 - -5.96371822e-04 2.29609857e-03 -5.81645379e-05 4.50571959e-04 1.37541461e-03 9.15962708e-04 - 3.71901393e-03 5.93156794e-04 -1.08600805e-04 -5.69854124e-04 -5.51784265e-04 -4.70073968e-05 - -1.08973508e-04 1.08735999e-04 -2.26761593e-04 -3.08497239e-04 2.01147715e-04 -1.30198784e-03 - -2.82691276e-04 -4.88126962e-03 2.17069899e-03 -9.10169189e-05 -1.27654053e-03 2.29609857e-03 - -1.17946700e-02 -3.65752097e-03 -4.36949713e-04 -1.04991930e-03 -1.62944026e-03 -8.44403565e-03 - 1.79978067e-03 1.45734825e-03 4.45177303e-03 3.06765884e-03 -6.61583941e-04 -1.92602393e-03 - -1.62896982e-03 2.38699965e-03 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1.42977647e-03 3.56645863e-04 -5.58577307e-04 + -9.35123077e-04 -1.30146545e-03 1.01425803e-03 -3.39904052e-05 -9.62103604e-05 -1.02747269e-03 + 1.42107857e-03 1.07386213e-03 3.51089081e-05 -7.57350938e-04 -1.87821668e-03 2.20557603e-04 + 8.40516553e-07 7.55617850e-05 -1.52893539e-04 -5.25512710e-04 4.69931865e-04 -5.13633522e-04 + 2.73559796e-03 -4.60675703e-04 4.11087520e-03 3.76122269e-03 3.20789846e-04 4.66943253e-04 + -2.82462575e-04 -3.99590827e-03 -3.77373809e-03 -4.10893413e-04 -3.50521213e-04 -3.13660829e-04 + 1.15208489e-05 -6.08924162e-05 2.88697514e-04 1.23048795e-04 3.59351113e-03 -1.83619439e-04 + 2.49881010e-05 -1.80679633e-03 -2.73797301e-04 -9.57872771e-04 -1.20523306e-03 -4.60675703e-04 + -7.10187317e-03 # CSR column indices 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 diff --git a/tests/09_DeePKS/21_NO_GO_deepks_vdelta_r_1/deepks_hrtot.csr.ref b/tests/09_DeePKS/21_NO_GO_deepks_vdelta_r_1/deepks_hrtot.csr.ref index 0e043b92b4c..ea8287df887 100644 --- a/tests/09_DeePKS/21_NO_GO_deepks_vdelta_r_1/deepks_hrtot.csr.ref +++ b/tests/09_DeePKS/21_NO_GO_deepks_vdelta_r_1/deepks_hrtot.csr.ref @@ -11,95 +11,95 @@ Matrix number of H(R): 1 0 0 0 529 # CSR values - -8.42107904e-01 2.13550175e-01 -3.36018443e-02 -3.14634851e-01 4.57125255e-01 -5.72184336e-01 - 2.48575301e-01 -6.34432974e-02 -1.13625395e-01 -3.33175047e-01 -1.07975761e+00 -1.36939378e-02 - 6.92996341e-02 4.65693698e-01 -4.87107239e-01 -6.51964644e-03 -7.19175506e-03 -4.52287980e-02 - 1.10813024e-01 -3.76437594e-02 9.06402772e-04 1.79320238e-02 9.15211632e-02 2.13550175e-01 - 9.37557925e-01 -3.14883586e-03 -2.33953762e-02 2.74497309e-02 2.52264246e-01 1.62953161e-01 - 3.47485631e-02 1.25139207e-01 2.55561956e-02 2.06575092e-01 7.81936184e-02 6.09841771e-03 - 1.77838932e-01 -3.83774181e-01 1.66830601e-02 4.06237997e-02 6.06539730e-02 -1.23947605e-01 - 3.89192709e-02 1.23675296e-02 -4.91257564e-02 -6.21130683e-02 -3.36018443e-02 -3.14883586e-03 - 2.49598467e+00 -2.93735098e-02 3.30086601e-02 7.91829015e-03 2.78231936e-02 -3.57932496e-02 - 9.74834800e-03 1.32482382e-02 -4.25617904e-02 -1.19113287e-02 -2.15042800e-01 1.64767651e-02 - -2.49406909e-02 -1.41883945e-01 1.47258242e-02 -1.75059826e-02 -8.47667718e-02 -2.83002918e-01 - 3.92807294e-01 -1.91830301e-02 -7.69616324e-02 -3.14634851e-01 -2.33953762e-02 -2.93735098e-02 - 2.26416924e+00 3.02825162e-01 -1.05733259e-01 1.21240901e-01 -9.89002286e-03 -4.12343578e-02 - -9.20422560e-02 -3.82618437e-01 -8.78853635e-02 2.28135770e-02 -4.37649468e-02 -2.09195274e-01 - 1.50466367e-02 -3.49131417e-02 -1.25610573e-01 -1.96101650e-01 1.95711769e-02 -7.66969379e-02 - -4.70085222e-01 -2.24201687e-01 4.57125255e-01 2.74497309e-02 3.30086601e-02 3.02825162e-01 - 2.06576968e+00 3.40251911e-01 -3.14993633e-02 6.21783525e-02 9.87617873e-02 3.18364998e-01 - 5.39706282e-01 1.03444338e-01 -4.07170235e-02 -2.70661856e-01 6.21072104e-02 -1.83219256e-02 - -1.28863490e-01 -1.00471591e-03 2.24558957e-01 -5.34584506e-02 6.67403369e-02 -1.42412780e-01 - 5.21985815e-01 -5.72184336e-01 2.52264246e-01 7.91829015e-03 -1.05733259e-01 3.40251911e-01 - -8.53117379e-01 2.07158983e-01 -1.31678616e-01 -3.35702404e-01 -4.42556733e-01 -1.09366461e+00 - -1.90391346e-02 1.70392560e-01 4.82309376e-01 4.53921680e-01 4.71108828e-03 -2.30352410e-03 - 5.11994676e-02 1.02538910e-01 -5.65270345e-02 -4.20139930e-02 8.66970933e-03 -8.16033294e-02 - 2.48575301e-01 1.62953161e-01 2.78231936e-02 1.21240901e-01 -3.14993633e-02 2.07158983e-01 - 9.32647363e-01 -1.07576511e-02 -2.91947949e-02 -3.14958024e-02 1.96293189e-01 7.49540951e-02 - 8.84269909e-02 1.94186183e-01 3.75282153e-01 4.71677901e-03 4.31349825e-02 -6.12568379e-02 - -1.22832429e-01 5.44860904e-02 4.49127331e-02 -4.46464286e-02 6.44049862e-02 -6.34432974e-02 - 3.47485631e-02 -3.57932496e-02 -9.89002286e-03 6.21783525e-02 -1.31678616e-01 -1.07576511e-02 - 2.45482838e+00 -9.70421303e-02 -1.17589370e-01 -1.55741908e-01 -3.08046058e-02 -1.93818873e-01 - 7.49083880e-02 7.67291521e-02 -1.31762368e-01 4.12789539e-02 4.21152823e-02 -2.58528719e-01 - -2.40023990e-01 -3.01464445e-01 -4.73539656e-02 2.40800483e-01 -1.13625395e-01 1.25139207e-01 - 9.74834800e-03 -4.12343578e-02 9.87617873e-02 -3.35702404e-01 -2.91947949e-02 -9.70421303e-02 - 2.23408330e+00 -3.00411324e-01 -4.00917139e-01 -8.44826003e-02 6.85175949e-02 -3.49076902e-02 - 2.02359643e-01 4.09475364e-02 -3.39239660e-02 1.16576059e-01 -1.39561982e-01 7.61057430e-02 - 2.40210913e-01 -4.30999603e-01 2.44261809e-01 -3.33175047e-01 2.55561956e-02 1.32482382e-02 - -9.20422560e-02 3.18364998e-01 -4.42556733e-01 -3.14958024e-02 -1.17589370e-01 -3.00411324e-01 - 2.09720426e+00 -5.14102784e-01 -8.90011899e-02 9.25869978e-02 2.64278795e-01 2.02339288e-02 - 4.30138516e-02 1.19988640e-01 -2.79010532e-02 -1.34585031e-01 2.17217063e-01 1.62894422e-01 - 2.26474234e-01 4.41068047e-01 -1.07975761e+00 2.06575092e-01 -4.25617904e-02 -3.82618437e-01 - 5.39706282e-01 -1.09366461e+00 1.96293189e-01 -1.55741908e-01 -4.00917139e-01 -5.14102784e-01 - -1.70549181e+00 1.06890459e-01 6.48395657e-02 2.55626981e-01 -7.05142835e-03 -6.52750829e-03 - -2.62232291e-02 1.97400693e-03 1.66491876e-01 -6.12915685e-02 -3.83218137e-02 6.82878309e-02 - 1.50531270e-03 -1.36939378e-02 7.81936184e-02 -1.19113287e-02 -8.78853635e-02 1.03444338e-01 - -1.90391346e-02 7.49540951e-02 -3.08046058e-02 -8.44826003e-02 -8.90011899e-02 1.06890459e-01 - 7.63241563e-01 -2.08258108e-02 -8.28144449e-02 4.08521934e-03 4.97774980e-02 1.97467121e-01 - -8.61689966e-03 -8.85521131e-02 3.26336608e-02 1.96753831e-02 -3.51712925e-02 -3.03301439e-03 - 6.92996341e-02 6.09841771e-03 -2.15042800e-01 2.28135770e-02 -4.07170235e-02 1.70392560e-01 - 8.84269909e-02 -1.93818873e-01 6.85175949e-02 9.25869978e-02 6.48395657e-02 -2.08258108e-02 - -4.74768823e-01 -4.18800128e-02 -2.57988231e-02 1.33369284e-01 1.11451453e-02 6.70184175e-03 - 1.52852492e-02 1.49187733e-01 7.90528504e-03 -9.52436820e-03 2.42311440e-02 4.65693698e-01 - 1.77838932e-01 1.64767651e-02 -4.37649468e-02 -2.70661856e-01 4.82309376e-01 1.94186183e-01 - 7.49083880e-02 -3.49076902e-02 2.64278795e-01 2.55626981e-01 -8.28144449e-02 -4.18800128e-02 - -6.25253768e-01 1.17220819e-03 1.11479519e-02 1.74097194e-01 -1.61909460e-03 -1.81049264e-01 - 7.25135236e-02 2.44669930e-02 9.44835226e-02 -1.58895514e-03 -4.87107239e-01 -3.83774181e-01 - -2.49406909e-02 -2.09195274e-01 6.21072104e-02 4.53921680e-01 3.75282153e-01 7.67291521e-02 - 2.02359643e-01 2.02339288e-02 -7.05142835e-03 4.08521934e-03 -2.57988231e-02 1.17220819e-03 - -7.15138160e-01 6.69499498e-03 -1.64611138e-03 1.99230425e-01 1.55738906e-02 2.42083274e-02 - 9.09657799e-02 1.74574611e-02 3.66026282e-01 -6.51964644e-03 1.66830601e-02 -1.41883945e-01 - 1.50466367e-02 -1.83219256e-02 4.71108828e-03 4.71677901e-03 -1.31762368e-01 4.09475364e-02 - 4.30138516e-02 -6.52750829e-03 4.97774980e-02 1.33369284e-01 1.11479519e-02 6.69499498e-03 - 8.75538128e-01 -2.72119238e-02 -1.63950542e-02 6.35931764e-03 -2.27284124e-02 -4.41425269e-03 - 4.04264505e-03 -1.07176564e-02 -7.19175506e-03 4.06237997e-02 1.47258242e-02 -3.49131417e-02 - -1.28863490e-01 -2.30352410e-03 4.31349825e-02 4.12789539e-02 -3.39239660e-02 1.19988640e-01 - -2.62232291e-02 1.97467121e-01 1.11451453e-02 1.74097194e-01 -1.64611138e-03 -2.72119238e-02 - 7.76366120e-01 3.07599587e-03 5.68900637e-02 -2.18237129e-02 -1.06890265e-02 1.34071159e-03 - 1.61948811e-03 -4.52287980e-02 6.06539730e-02 -1.75059826e-02 -1.25610573e-01 -1.00471591e-03 - 5.11994676e-02 -6.12568379e-02 4.21152823e-02 1.16576059e-01 -2.79010532e-02 1.97400693e-03 - -8.61689966e-03 6.70184175e-03 -1.61909460e-03 1.99230425e-01 -1.63950542e-02 3.07599587e-03 - 7.16371266e-01 -7.86277031e-03 -1.07285502e-02 -2.99845032e-02 -7.61778157e-03 -1.22878854e-01 - 1.10813024e-01 -1.23947605e-01 -8.47667718e-02 -1.96101650e-01 2.24558957e-01 1.02538910e-01 - -1.22832429e-01 -2.58528719e-01 -1.39561982e-01 -1.34585031e-01 1.66491876e-01 -8.85521131e-02 - 1.52852492e-02 -1.81049264e-01 1.55738906e-02 6.35931764e-03 5.68900637e-02 -7.86277031e-03 - 3.19891456e+00 1.69988370e-02 7.27737784e-03 -6.44291741e-02 -1.42881909e-02 -3.76437594e-02 - 3.89192709e-02 -2.83002918e-01 1.95711769e-02 -5.34584506e-02 -5.65270345e-02 5.44860904e-02 - -2.40023990e-01 7.61057430e-02 2.17217063e-01 -6.12915685e-02 3.26336608e-02 1.49187733e-01 - 7.25135236e-02 2.42083274e-02 -2.27284124e-02 -2.18237129e-02 -1.07285502e-02 1.69988370e-02 - 3.25920245e+00 -1.39442716e-02 -1.21347611e-02 -4.50278047e-02 9.06402772e-04 1.23675296e-02 - 3.92807294e-01 -7.66969379e-02 6.67403369e-02 -4.20139930e-02 4.49127331e-02 -3.01464445e-01 - 2.40210913e-01 1.62894422e-01 -3.83218137e-02 1.96753831e-02 7.90528504e-03 2.44669930e-02 - 9.09657799e-02 -4.41425269e-03 -1.06890265e-02 -2.99845032e-02 7.27737784e-03 -1.39442716e-02 - 3.19660717e+00 1.79839764e-02 -9.14134117e-02 1.79320238e-02 -4.91257564e-02 -1.91830301e-02 - -4.70085222e-01 -1.42412780e-01 8.66970933e-03 -4.46464286e-02 -4.73539656e-02 -4.30999603e-01 - 2.26474234e-01 6.82878309e-02 -3.51712925e-02 -9.52436820e-03 9.44835226e-02 1.74574611e-02 - 4.04264505e-03 1.34071159e-03 -7.61778157e-03 -6.44291741e-02 -1.21347611e-02 1.79839764e-02 - 3.12536899e+00 -1.50940944e-02 9.15211632e-02 -6.21130683e-02 -7.69616324e-02 -2.24201687e-01 - 5.21985815e-01 -8.16033294e-02 6.44049862e-02 2.40800483e-01 2.44261809e-01 4.41068047e-01 - 1.50531270e-03 -3.03301439e-03 2.42311440e-02 -1.58895514e-03 3.66026282e-01 -1.07176564e-02 - 1.61948811e-03 -1.22878854e-01 -1.42881909e-02 -4.50278047e-02 -9.14134117e-02 -1.50940944e-02 - 2.85906938e+00 + -8.42139155e-01 2.13560034e-01 -3.36017752e-02 -3.14637538e-01 4.57132629e-01 -5.72207207e-01 + 2.48586053e-01 -6.34452217e-02 -1.13629750e-01 -3.33182894e-01 -1.07978532e+00 -1.36777085e-02 + 6.93017165e-02 4.65704588e-01 -4.87114137e-01 -6.52190122e-03 -7.20142433e-03 -4.52266180e-02 + 1.10813482e-01 -3.76440291e-02 9.07445474e-04 1.79302594e-02 9.15248270e-02 2.13560034e-01 + 9.37556625e-01 -3.14859738e-03 -2.33944649e-02 2.74497854e-02 2.52274446e-01 1.62951301e-01 + 3.47490289e-02 1.25140359e-01 2.55578573e-02 2.06586080e-01 7.81894789e-02 6.09754178e-03 + 1.77835346e-01 -3.83773754e-01 1.66832411e-02 4.06247956e-02 6.06532453e-02 -1.23949950e-01 + 3.89203892e-02 1.23690092e-02 -4.91272483e-02 -6.21097039e-02 -3.36017752e-02 -3.14859738e-03 + 2.49597768e+00 -2.93720157e-02 3.30094209e-02 7.91811322e-03 2.78233152e-02 -3.57942723e-02 + 9.74883418e-03 1.32477604e-02 -4.25620698e-02 -1.19111441e-02 -2.15049909e-01 1.64782213e-02 + -2.49399882e-02 -1.41882654e-01 1.47251090e-02 -1.75065720e-02 -8.47667037e-02 -2.83000976e-01 + 3.92803600e-01 -1.91836366e-02 -7.69608232e-02 -3.14637538e-01 -2.33944649e-02 -2.93720157e-02 + 2.26416689e+00 3.02826901e-01 -1.05737310e-01 1.21242080e-01 -9.88998976e-03 -4.12344643e-02 + -9.20444134e-02 -3.82620899e-01 -8.78804812e-02 2.28152263e-02 -4.37649932e-02 -2.09197960e-01 + 1.50452608e-02 -3.49150675e-02 -1.25615308e-01 -1.96101395e-01 1.95706801e-02 -7.66958153e-02 + -4.70084967e-01 -2.24200986e-01 4.57132629e-01 2.74497854e-02 3.30094209e-02 3.02826901e-01 + 2.06576527e+00 3.40260290e-01 -3.15011221e-02 6.21790020e-02 9.87640217e-02 3.18364644e-01 + 5.39709703e-01 1.03433962e-01 -4.07168025e-02 -2.70666422e-01 6.21131763e-02 -1.83208681e-02 + -1.28861800e-01 -9.97111502e-04 2.24557281e-01 -5.34574154e-02 6.67403613e-02 -1.42410377e-01 + 5.21984012e-01 -5.72207207e-01 2.52274446e-01 7.91811322e-03 -1.05737310e-01 3.40260290e-01 + -8.53146210e-01 2.07169977e-01 -1.31680199e-01 -3.35705598e-01 -4.42564160e-01 -1.09369205e+00 + -1.90237047e-02 1.70395478e-01 4.82318957e-01 4.53926155e-01 4.70850939e-03 -2.31333706e-03 + 5.11988670e-02 1.02538583e-01 -5.65273102e-02 -4.20147425e-02 8.66949293e-03 -8.16065045e-02 + 2.48586053e-01 1.62951301e-01 2.78233152e-02 1.21242080e-01 -3.15011221e-02 2.07169977e-01 + 9.32647542e-01 -1.07574752e-02 -2.91940267e-02 -3.14960053e-02 1.96304474e-01 7.49496232e-02 + 8.84258573e-02 1.94181929e-01 3.75281737e-01 4.71707157e-03 4.31360828e-02 -6.12567491e-02 + -1.22835461e-01 5.44868338e-02 4.49125975e-02 -4.46476715e-02 6.44017790e-02 -6.34452217e-02 + 3.47490289e-02 -3.57942723e-02 -9.88998976e-03 6.21790020e-02 -1.31680199e-01 -1.07574752e-02 + 2.45482352e+00 -9.70412253e-02 -1.17589486e-01 -1.55743124e-01 -3.08025885e-02 -1.93825453e-01 + 7.49106047e-02 7.67307015e-02 -1.31761359e-01 4.12779989e-02 4.21168905e-02 -2.58527314e-01 + -2.40022698e-01 -3.01461726e-01 -4.73538577e-02 2.40799101e-01 -1.13629750e-01 1.25140359e-01 + 9.74883418e-03 -4.12344643e-02 9.87640217e-02 -3.35705598e-01 -2.91940267e-02 -9.70412253e-02 + 2.23408269e+00 -3.00413688e-01 -4.00920592e-01 -8.44788438e-02 6.85198141e-02 -3.49069246e-02 + 2.02361081e-01 4.09472837e-02 -3.39255784e-02 1.16580342e-01 -1.39562172e-01 7.61051735e-02 + 2.40209948e-01 -4.30999789e-01 2.44261212e-01 -3.33182894e-01 2.55578573e-02 1.32477604e-02 + -9.20444134e-02 3.18364644e-01 -4.42564160e-01 -3.14960053e-02 -1.17589486e-01 -3.00413688e-01 + 2.09720395e+00 -5.14106005e-01 -8.89909509e-02 9.25885432e-02 2.64280216e-01 2.02380936e-02 + 4.30137100e-02 1.19986101e-01 -2.78950157e-02 -1.34583694e-01 2.17216619e-01 1.62892970e-01 + 2.26476757e-01 4.41065742e-01 -1.07978532e+00 2.06586080e-01 -4.25620698e-02 -3.82620899e-01 + 5.39709703e-01 -1.09369205e+00 1.96304474e-01 -1.55743124e-01 -4.00920592e-01 -5.14106005e-01 + -1.70551019e+00 1.06926692e-01 6.48377799e-02 2.55621504e-01 -7.05513855e-03 -6.53262001e-03 + -2.62420486e-02 1.97123270e-03 1.66492185e-01 -6.12884628e-02 -3.83233379e-02 6.83002495e-02 + 1.50430269e-03 -1.36777085e-02 7.81894789e-02 -1.19111441e-02 -8.78804812e-02 1.03433962e-01 + -1.90237047e-02 7.49496232e-02 -3.08025885e-02 -8.44788438e-02 -8.89909509e-02 1.06926692e-01 + 7.63260196e-01 -2.08318173e-02 -8.28365024e-02 4.08180540e-03 4.97740412e-02 1.97455595e-01 + -8.62176619e-03 -8.85539175e-02 3.26384466e-02 1.96738313e-02 -3.51561501e-02 -3.03468753e-03 + 6.93017165e-02 6.09754178e-03 -2.15049909e-01 2.28152263e-02 -4.07168025e-02 1.70395478e-01 + 8.84258573e-02 -1.93825453e-01 6.85198141e-02 9.25885432e-02 6.48377799e-02 -2.08318173e-02 + -4.74793119e-01 -4.18760705e-02 -2.57975469e-02 1.33365368e-01 1.11493932e-02 6.70242285e-03 + 1.52895334e-02 1.49196407e-01 7.90427517e-03 -9.52459135e-03 2.42301230e-02 4.65704588e-01 + 1.77835346e-01 1.64782213e-02 -4.37649932e-02 -2.70666422e-01 4.82318957e-01 1.94181929e-01 + 7.49106047e-02 -3.49069246e-02 2.64280216e-01 2.55621504e-01 -8.28365024e-02 -4.18760705e-02 + -6.25265173e-01 1.17555398e-03 1.11519951e-02 1.74107470e-01 -1.61803923e-03 -1.81048729e-01 + 7.25133275e-02 2.44662513e-02 9.44934869e-02 -1.58764559e-03 -4.87114137e-01 -3.83773754e-01 + -2.49399882e-02 -2.09197960e-01 6.21131763e-02 4.53926155e-01 3.75281737e-01 7.67307015e-02 + 2.02361081e-01 2.02380936e-02 -7.05513855e-03 4.08180540e-03 -2.57975469e-02 1.17555398e-03 + -7.15159558e-01 6.69608610e-03 -1.64306016e-03 1.99228345e-01 1.55736644e-02 2.42060313e-02 + 9.09648199e-02 1.74548264e-02 3.66021504e-01 -6.52190122e-03 1.66832411e-02 -1.41882654e-01 + 1.50452608e-02 -1.83208681e-02 4.70850939e-03 4.71707157e-03 -1.31761359e-01 4.09472837e-02 + 4.30137100e-02 -6.53262001e-03 4.97740412e-02 1.33365368e-01 1.11519951e-02 6.69608610e-03 + 8.75534128e-01 -2.72099926e-02 -1.63938737e-02 6.36002383e-03 -2.27278226e-02 -4.41418646e-03 + 4.04293009e-03 -1.07180747e-02 -7.20142433e-03 4.06247956e-02 1.47251090e-02 -3.49150675e-02 + -1.28861800e-01 -2.31333706e-03 4.31360828e-02 4.12779989e-02 -3.39255784e-02 1.19986101e-01 + -2.62420486e-02 1.97455595e-01 1.11493932e-02 1.74107470e-01 -1.64306016e-03 -2.72099926e-02 + 7.76367997e-01 3.07861368e-03 5.68914202e-02 -2.18240775e-02 -1.06891975e-02 1.34209847e-03 + 1.62068861e-03 -4.52266180e-02 6.06532453e-02 -1.75065720e-02 -1.25615308e-01 -9.97111502e-04 + 5.11988670e-02 -6.12567491e-02 4.21168905e-02 1.16580342e-01 -2.78950157e-02 1.97123270e-03 + -8.62176619e-03 6.70242285e-03 -1.61803923e-03 1.99228345e-01 -1.63938737e-02 3.07861368e-03 + 7.16371604e-01 -7.86312674e-03 -1.07288681e-02 -2.99860183e-02 -7.61682447e-03 -1.22884411e-01 + 1.10813482e-01 -1.23949950e-01 -8.47667037e-02 -1.96101395e-01 2.24557281e-01 1.02538583e-01 + -1.22835461e-01 -2.58527314e-01 -1.39562172e-01 -1.34583694e-01 1.66492185e-01 -8.85539175e-02 + 1.52895334e-02 -1.81048729e-01 1.55736644e-02 6.36002383e-03 5.68914202e-02 -7.86312674e-03 + 3.19890829e+00 1.69980721e-02 7.27564024e-03 -6.44290037e-02 -1.42883257e-02 -3.76440291e-02 + 3.89203892e-02 -2.83000976e-01 1.95706801e-02 -5.34574154e-02 -5.65273102e-02 5.44868338e-02 + -2.40022698e-01 7.61051735e-02 2.17216619e-01 -6.12884628e-02 3.26384466e-02 1.49196407e-01 + 7.25133275e-02 2.42060313e-02 -2.27278226e-02 -2.18240775e-02 -1.07288681e-02 1.69980721e-02 + 3.25919261e+00 -1.39433221e-02 -1.21431782e-02 -4.50289801e-02 9.07445474e-04 1.23690092e-02 + 3.92803600e-01 -7.66958153e-02 6.67403613e-02 -4.20147425e-02 4.49125975e-02 -3.01461726e-01 + 2.40209948e-01 1.62892970e-01 -3.83233379e-02 1.96738313e-02 7.90427517e-03 2.44662513e-02 + 9.09648199e-02 -4.41418646e-03 -1.06891975e-02 -2.99860183e-02 7.27564024e-03 -1.39433221e-02 + 3.19659161e+00 1.79856549e-02 -9.14133918e-02 1.79302594e-02 -4.91272483e-02 -1.91836366e-02 + -4.70084967e-01 -1.42410377e-01 8.66949293e-03 -4.46476715e-02 -4.73538577e-02 -4.30999789e-01 + 2.26476757e-01 6.83002495e-02 -3.51561501e-02 -9.52459135e-03 9.44934869e-02 1.74548264e-02 + 4.04293009e-03 1.34209847e-03 -7.61682447e-03 -6.44290037e-02 -1.21431782e-02 1.79856549e-02 + 3.12533121e+00 -1.50953896e-02 9.15248270e-02 -6.21097039e-02 -7.69608232e-02 -2.24200986e-01 + 5.21984012e-01 -8.16065045e-02 6.44017790e-02 2.40799101e-01 2.44261212e-01 4.41065742e-01 + 1.50430269e-03 -3.03468753e-03 2.42301230e-02 -1.58764559e-03 3.66021504e-01 -1.07180747e-02 + 1.62068861e-03 -1.22884411e-01 -1.42883257e-02 -4.50289801e-02 -9.14133918e-02 -1.50953896e-02 + 2.85905327e+00 # CSR column indices 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 diff --git a/tests/09_DeePKS/21_NO_GO_deepks_vdelta_r_1/result.ref b/tests/09_DeePKS/21_NO_GO_deepks_vdelta_r_1/result.ref index 52bf57f2b90..c5317c7f6ea 100644 --- a/tests/09_DeePKS/21_NO_GO_deepks_vdelta_r_1/result.ref +++ b/tests/09_DeePKS/21_NO_GO_deepks_vdelta_r_1/result.ref @@ -1,10 +1,10 @@ -etotref -466.043171161868 -etotperatomref -155.3477237206 -deepks_desc 2.319019 -deepks_dm_eig 10.787022245391764 -deepks_e_label 17.12676450564565 -deepks_edelta 0.09815855485768665 +etotref -466.0446462495313 +etotperatomref -155.3482154165 +deepks_desc 2.332665 +deepks_dm_eig 10.834969589334802 +deepks_e_label 17.126818714097993 +deepks_edelta 0.098212748390754 deepks_hr_label_pass 0 deepks_vdelta_r_pass 0 -deepks_vdrp 176.1482475142101 +deepks_vdrp 177.06863334804484 totaltimeref 2.69 diff --git a/tests/09_DeePKS/22_NO_GO_deepks_vdelta_r_2/deepks_hrdelta.csr.ref b/tests/09_DeePKS/22_NO_GO_deepks_vdelta_r_2/deepks_hrdelta.csr.ref index 445b7d58f8d..2923ba09263 100644 --- a/tests/09_DeePKS/22_NO_GO_deepks_vdelta_r_2/deepks_hrdelta.csr.ref +++ b/tests/09_DeePKS/22_NO_GO_deepks_vdelta_r_2/deepks_hrdelta.csr.ref @@ -11,95 +11,95 @@ Matrix number of H_delta(R): 1 0 0 0 529 # CSR values - -1.17226740e-02 -3.62139850e-03 -7.57658616e-05 -9.43627902e-04 1.61519520e-03 -4.88126962e-03 - 2.14838886e-03 -5.69092611e-04 -1.34740806e-03 -2.17211583e-03 -8.30754807e-03 1.86867772e-03 - 7.47161074e-04 4.24371075e-03 -3.31336838e-03 -3.08073383e-04 -1.94293588e-03 1.84789083e-03 - 2.75341536e-03 -4.52073594e-04 4.07871413e-04 1.43137381e-03 4.10885575e-03 -3.62139850e-03 - -3.31857643e-03 5.55124135e-05 3.97210123e-04 -4.50233142e-04 2.17069899e-03 1.85031146e-03 - 1.16739328e-04 4.32408136e-04 5.70274689e-05 6.99594086e-04 8.77920587e-04 -3.74216359e-05 - 9.07138684e-04 -2.62303837e-03 7.06198588e-05 -2.95999181e-04 1.42369135e-03 6.63247569e-04 - 2.20553361e-04 8.23578297e-04 3.58777368e-04 3.75990027e-03 -7.57658616e-05 5.55124135e-05 - -2.29579487e-03 1.05517608e-03 7.50289951e-04 -9.10169189e-05 1.02377862e-04 -7.14728269e-05 - -5.48909920e-05 -2.21731453e-04 -2.94642184e-04 -1.21531930e-04 -8.25177686e-04 2.75393644e-04 - 1.94818297e-04 2.58520504e-04 -1.19266527e-04 -5.18116647e-05 -7.46808290e-05 2.18067883e-04 - -8.73270929e-04 -5.57969648e-04 3.20285418e-04 -9.43627902e-04 3.97210123e-04 1.05517608e-03 - 6.27129594e-04 2.10459678e-03 -1.27654053e-03 4.22599368e-04 -3.24706105e-04 -8.00733857e-04 - -1.24619255e-03 -2.64164211e-03 -7.12039715e-04 3.97104856e-04 3.86729044e-04 6.13908324e-04 - -1.21192491e-04 -1.27023518e-04 -1.27553282e-04 -2.84217179e-05 -2.61293083e-04 4.81255708e-04 - -9.33661463e-04 4.67067072e-04 1.61519520e-03 -4.50233142e-04 7.50289951e-04 2.10459678e-03 - -5.96371822e-04 2.29609857e-03 -5.81645379e-05 4.50571959e-04 1.37541461e-03 9.15962708e-04 - 3.71901393e-03 5.93156794e-04 -1.08600805e-04 -5.69854124e-04 -5.51784265e-04 -4.70073968e-05 - -1.08973508e-04 1.08735999e-04 -2.26761593e-04 -3.08497239e-04 2.01147715e-04 -1.30198784e-03 - -2.82691276e-04 -4.88126962e-03 2.17069899e-03 -9.10169189e-05 -1.27654053e-03 2.29609857e-03 - -1.17946700e-02 -3.65752097e-03 -4.36949713e-04 -1.04991930e-03 -1.62944026e-03 -8.44403565e-03 - 1.79978067e-03 1.45734825e-03 4.45177303e-03 3.06765884e-03 -6.61583941e-04 -1.92602393e-03 - -1.62896982e-03 2.38699965e-03 -1.34201368e-03 -1.60643312e-03 1.01382835e-03 -3.99355953e-03 - 2.14838886e-03 1.85031146e-03 1.02377862e-04 4.22599368e-04 -5.81645379e-05 -3.65752097e-03 - -3.34036572e-03 1.35458391e-04 3.80487988e-04 3.67953176e-04 6.01680816e-04 8.31307908e-04 - 5.43170647e-04 1.07691641e-03 2.59440381e-03 -2.15248177e-04 -2.85153605e-04 -1.38080932e-03 - 3.33506511e-04 -6.12806701e-04 -1.05075443e-03 -3.24643167e-05 -3.77203641e-03 -5.69092611e-04 - 1.16739328e-04 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-2.82462575e-04 -3.99590827e-03 -3.77373809e-03 -4.10893413e-04 -3.50521213e-04 -3.13660829e-04 + 1.15208489e-05 -6.08924162e-05 2.88697514e-04 1.23048795e-04 3.59351113e-03 -1.83619439e-04 + 2.49881010e-05 -1.80679633e-03 -2.73797301e-04 -9.57872771e-04 -1.20523306e-03 -4.60675703e-04 + -7.10187317e-03 # CSR column indices 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 diff --git a/tests/09_DeePKS/22_NO_GO_deepks_vdelta_r_2/deepks_hrtot.csr.ref b/tests/09_DeePKS/22_NO_GO_deepks_vdelta_r_2/deepks_hrtot.csr.ref index 0e043b92b4c..ea8287df887 100644 --- a/tests/09_DeePKS/22_NO_GO_deepks_vdelta_r_2/deepks_hrtot.csr.ref +++ b/tests/09_DeePKS/22_NO_GO_deepks_vdelta_r_2/deepks_hrtot.csr.ref @@ -11,95 +11,95 @@ Matrix number of H(R): 1 0 0 0 529 # CSR values - -8.42107904e-01 2.13550175e-01 -3.36018443e-02 -3.14634851e-01 4.57125255e-01 -5.72184336e-01 - 2.48575301e-01 -6.34432974e-02 -1.13625395e-01 -3.33175047e-01 -1.07975761e+00 -1.36939378e-02 - 6.92996341e-02 4.65693698e-01 -4.87107239e-01 -6.51964644e-03 -7.19175506e-03 -4.52287980e-02 - 1.10813024e-01 -3.76437594e-02 9.06402772e-04 1.79320238e-02 9.15211632e-02 2.13550175e-01 - 9.37557925e-01 -3.14883586e-03 -2.33953762e-02 2.74497309e-02 2.52264246e-01 1.62953161e-01 - 3.47485631e-02 1.25139207e-01 2.55561956e-02 2.06575092e-01 7.81936184e-02 6.09841771e-03 - 1.77838932e-01 -3.83774181e-01 1.66830601e-02 4.06237997e-02 6.06539730e-02 -1.23947605e-01 - 3.89192709e-02 1.23675296e-02 -4.91257564e-02 -6.21130683e-02 -3.36018443e-02 -3.14883586e-03 - 2.49598467e+00 -2.93735098e-02 3.30086601e-02 7.91829015e-03 2.78231936e-02 -3.57932496e-02 - 9.74834800e-03 1.32482382e-02 -4.25617904e-02 -1.19113287e-02 -2.15042800e-01 1.64767651e-02 - -2.49406909e-02 -1.41883945e-01 1.47258242e-02 -1.75059826e-02 -8.47667718e-02 -2.83002918e-01 - 3.92807294e-01 -1.91830301e-02 -7.69616324e-02 -3.14634851e-01 -2.33953762e-02 -2.93735098e-02 - 2.26416924e+00 3.02825162e-01 -1.05733259e-01 1.21240901e-01 -9.89002286e-03 -4.12343578e-02 - -9.20422560e-02 -3.82618437e-01 -8.78853635e-02 2.28135770e-02 -4.37649468e-02 -2.09195274e-01 - 1.50466367e-02 -3.49131417e-02 -1.25610573e-01 -1.96101650e-01 1.95711769e-02 -7.66969379e-02 - -4.70085222e-01 -2.24201687e-01 4.57125255e-01 2.74497309e-02 3.30086601e-02 3.02825162e-01 - 2.06576968e+00 3.40251911e-01 -3.14993633e-02 6.21783525e-02 9.87617873e-02 3.18364998e-01 - 5.39706282e-01 1.03444338e-01 -4.07170235e-02 -2.70661856e-01 6.21072104e-02 -1.83219256e-02 - -1.28863490e-01 -1.00471591e-03 2.24558957e-01 -5.34584506e-02 6.67403369e-02 -1.42412780e-01 - 5.21985815e-01 -5.72184336e-01 2.52264246e-01 7.91829015e-03 -1.05733259e-01 3.40251911e-01 - -8.53117379e-01 2.07158983e-01 -1.31678616e-01 -3.35702404e-01 -4.42556733e-01 -1.09366461e+00 - -1.90391346e-02 1.70392560e-01 4.82309376e-01 4.53921680e-01 4.71108828e-03 -2.30352410e-03 - 5.11994676e-02 1.02538910e-01 -5.65270345e-02 -4.20139930e-02 8.66970933e-03 -8.16033294e-02 - 2.48575301e-01 1.62953161e-01 2.78231936e-02 1.21240901e-01 -3.14993633e-02 2.07158983e-01 - 9.32647363e-01 -1.07576511e-02 -2.91947949e-02 -3.14958024e-02 1.96293189e-01 7.49540951e-02 - 8.84269909e-02 1.94186183e-01 3.75282153e-01 4.71677901e-03 4.31349825e-02 -6.12568379e-02 - -1.22832429e-01 5.44860904e-02 4.49127331e-02 -4.46464286e-02 6.44049862e-02 -6.34432974e-02 - 3.47485631e-02 -3.57932496e-02 -9.89002286e-03 6.21783525e-02 -1.31678616e-01 -1.07576511e-02 - 2.45482838e+00 -9.70421303e-02 -1.17589370e-01 -1.55741908e-01 -3.08046058e-02 -1.93818873e-01 - 7.49083880e-02 7.67291521e-02 -1.31762368e-01 4.12789539e-02 4.21152823e-02 -2.58528719e-01 - -2.40023990e-01 -3.01464445e-01 -4.73539656e-02 2.40800483e-01 -1.13625395e-01 1.25139207e-01 - 9.74834800e-03 -4.12343578e-02 9.87617873e-02 -3.35702404e-01 -2.91947949e-02 -9.70421303e-02 - 2.23408330e+00 -3.00411324e-01 -4.00917139e-01 -8.44826003e-02 6.85175949e-02 -3.49076902e-02 - 2.02359643e-01 4.09475364e-02 -3.39239660e-02 1.16576059e-01 -1.39561982e-01 7.61057430e-02 - 2.40210913e-01 -4.30999603e-01 2.44261809e-01 -3.33175047e-01 2.55561956e-02 1.32482382e-02 - -9.20422560e-02 3.18364998e-01 -4.42556733e-01 -3.14958024e-02 -1.17589370e-01 -3.00411324e-01 - 2.09720426e+00 -5.14102784e-01 -8.90011899e-02 9.25869978e-02 2.64278795e-01 2.02339288e-02 - 4.30138516e-02 1.19988640e-01 -2.79010532e-02 -1.34585031e-01 2.17217063e-01 1.62894422e-01 - 2.26474234e-01 4.41068047e-01 -1.07975761e+00 2.06575092e-01 -4.25617904e-02 -3.82618437e-01 - 5.39706282e-01 -1.09366461e+00 1.96293189e-01 -1.55741908e-01 -4.00917139e-01 -5.14102784e-01 - -1.70549181e+00 1.06890459e-01 6.48395657e-02 2.55626981e-01 -7.05142835e-03 -6.52750829e-03 - -2.62232291e-02 1.97400693e-03 1.66491876e-01 -6.12915685e-02 -3.83218137e-02 6.82878309e-02 - 1.50531270e-03 -1.36939378e-02 7.81936184e-02 -1.19113287e-02 -8.78853635e-02 1.03444338e-01 - -1.90391346e-02 7.49540951e-02 -3.08046058e-02 -8.44826003e-02 -8.90011899e-02 1.06890459e-01 - 7.63241563e-01 -2.08258108e-02 -8.28144449e-02 4.08521934e-03 4.97774980e-02 1.97467121e-01 - -8.61689966e-03 -8.85521131e-02 3.26336608e-02 1.96753831e-02 -3.51712925e-02 -3.03301439e-03 - 6.92996341e-02 6.09841771e-03 -2.15042800e-01 2.28135770e-02 -4.07170235e-02 1.70392560e-01 - 8.84269909e-02 -1.93818873e-01 6.85175949e-02 9.25869978e-02 6.48395657e-02 -2.08258108e-02 - -4.74768823e-01 -4.18800128e-02 -2.57988231e-02 1.33369284e-01 1.11451453e-02 6.70184175e-03 - 1.52852492e-02 1.49187733e-01 7.90528504e-03 -9.52436820e-03 2.42311440e-02 4.65693698e-01 - 1.77838932e-01 1.64767651e-02 -4.37649468e-02 -2.70661856e-01 4.82309376e-01 1.94186183e-01 - 7.49083880e-02 -3.49076902e-02 2.64278795e-01 2.55626981e-01 -8.28144449e-02 -4.18800128e-02 - -6.25253768e-01 1.17220819e-03 1.11479519e-02 1.74097194e-01 -1.61909460e-03 -1.81049264e-01 - 7.25135236e-02 2.44669930e-02 9.44835226e-02 -1.58895514e-03 -4.87107239e-01 -3.83774181e-01 - -2.49406909e-02 -2.09195274e-01 6.21072104e-02 4.53921680e-01 3.75282153e-01 7.67291521e-02 - 2.02359643e-01 2.02339288e-02 -7.05142835e-03 4.08521934e-03 -2.57988231e-02 1.17220819e-03 - -7.15138160e-01 6.69499498e-03 -1.64611138e-03 1.99230425e-01 1.55738906e-02 2.42083274e-02 - 9.09657799e-02 1.74574611e-02 3.66026282e-01 -6.51964644e-03 1.66830601e-02 -1.41883945e-01 - 1.50466367e-02 -1.83219256e-02 4.71108828e-03 4.71677901e-03 -1.31762368e-01 4.09475364e-02 - 4.30138516e-02 -6.52750829e-03 4.97774980e-02 1.33369284e-01 1.11479519e-02 6.69499498e-03 - 8.75538128e-01 -2.72119238e-02 -1.63950542e-02 6.35931764e-03 -2.27284124e-02 -4.41425269e-03 - 4.04264505e-03 -1.07176564e-02 -7.19175506e-03 4.06237997e-02 1.47258242e-02 -3.49131417e-02 - -1.28863490e-01 -2.30352410e-03 4.31349825e-02 4.12789539e-02 -3.39239660e-02 1.19988640e-01 - -2.62232291e-02 1.97467121e-01 1.11451453e-02 1.74097194e-01 -1.64611138e-03 -2.72119238e-02 - 7.76366120e-01 3.07599587e-03 5.68900637e-02 -2.18237129e-02 -1.06890265e-02 1.34071159e-03 - 1.61948811e-03 -4.52287980e-02 6.06539730e-02 -1.75059826e-02 -1.25610573e-01 -1.00471591e-03 - 5.11994676e-02 -6.12568379e-02 4.21152823e-02 1.16576059e-01 -2.79010532e-02 1.97400693e-03 - -8.61689966e-03 6.70184175e-03 -1.61909460e-03 1.99230425e-01 -1.63950542e-02 3.07599587e-03 - 7.16371266e-01 -7.86277031e-03 -1.07285502e-02 -2.99845032e-02 -7.61778157e-03 -1.22878854e-01 - 1.10813024e-01 -1.23947605e-01 -8.47667718e-02 -1.96101650e-01 2.24558957e-01 1.02538910e-01 - -1.22832429e-01 -2.58528719e-01 -1.39561982e-01 -1.34585031e-01 1.66491876e-01 -8.85521131e-02 - 1.52852492e-02 -1.81049264e-01 1.55738906e-02 6.35931764e-03 5.68900637e-02 -7.86277031e-03 - 3.19891456e+00 1.69988370e-02 7.27737784e-03 -6.44291741e-02 -1.42881909e-02 -3.76437594e-02 - 3.89192709e-02 -2.83002918e-01 1.95711769e-02 -5.34584506e-02 -5.65270345e-02 5.44860904e-02 - -2.40023990e-01 7.61057430e-02 2.17217063e-01 -6.12915685e-02 3.26336608e-02 1.49187733e-01 - 7.25135236e-02 2.42083274e-02 -2.27284124e-02 -2.18237129e-02 -1.07285502e-02 1.69988370e-02 - 3.25920245e+00 -1.39442716e-02 -1.21347611e-02 -4.50278047e-02 9.06402772e-04 1.23675296e-02 - 3.92807294e-01 -7.66969379e-02 6.67403369e-02 -4.20139930e-02 4.49127331e-02 -3.01464445e-01 - 2.40210913e-01 1.62894422e-01 -3.83218137e-02 1.96753831e-02 7.90528504e-03 2.44669930e-02 - 9.09657799e-02 -4.41425269e-03 -1.06890265e-02 -2.99845032e-02 7.27737784e-03 -1.39442716e-02 - 3.19660717e+00 1.79839764e-02 -9.14134117e-02 1.79320238e-02 -4.91257564e-02 -1.91830301e-02 - -4.70085222e-01 -1.42412780e-01 8.66970933e-03 -4.46464286e-02 -4.73539656e-02 -4.30999603e-01 - 2.26474234e-01 6.82878309e-02 -3.51712925e-02 -9.52436820e-03 9.44835226e-02 1.74574611e-02 - 4.04264505e-03 1.34071159e-03 -7.61778157e-03 -6.44291741e-02 -1.21347611e-02 1.79839764e-02 - 3.12536899e+00 -1.50940944e-02 9.15211632e-02 -6.21130683e-02 -7.69616324e-02 -2.24201687e-01 - 5.21985815e-01 -8.16033294e-02 6.44049862e-02 2.40800483e-01 2.44261809e-01 4.41068047e-01 - 1.50531270e-03 -3.03301439e-03 2.42311440e-02 -1.58895514e-03 3.66026282e-01 -1.07176564e-02 - 1.61948811e-03 -1.22878854e-01 -1.42881909e-02 -4.50278047e-02 -9.14134117e-02 -1.50940944e-02 - 2.85906938e+00 + -8.42139155e-01 2.13560034e-01 -3.36017752e-02 -3.14637538e-01 4.57132629e-01 -5.72207207e-01 + 2.48586053e-01 -6.34452217e-02 -1.13629750e-01 -3.33182894e-01 -1.07978532e+00 -1.36777085e-02 + 6.93017165e-02 4.65704588e-01 -4.87114137e-01 -6.52190122e-03 -7.20142433e-03 -4.52266180e-02 + 1.10813482e-01 -3.76440291e-02 9.07445474e-04 1.79302594e-02 9.15248270e-02 2.13560034e-01 + 9.37556625e-01 -3.14859738e-03 -2.33944649e-02 2.74497854e-02 2.52274446e-01 1.62951301e-01 + 3.47490289e-02 1.25140359e-01 2.55578573e-02 2.06586080e-01 7.81894789e-02 6.09754178e-03 + 1.77835346e-01 -3.83773754e-01 1.66832411e-02 4.06247956e-02 6.06532453e-02 -1.23949950e-01 + 3.89203892e-02 1.23690092e-02 -4.91272483e-02 -6.21097039e-02 -3.36017752e-02 -3.14859738e-03 + 2.49597768e+00 -2.93720157e-02 3.30094209e-02 7.91811322e-03 2.78233152e-02 -3.57942723e-02 + 9.74883418e-03 1.32477604e-02 -4.25620698e-02 -1.19111441e-02 -2.15049909e-01 1.64782213e-02 + -2.49399882e-02 -1.41882654e-01 1.47251090e-02 -1.75065720e-02 -8.47667037e-02 -2.83000976e-01 + 3.92803600e-01 -1.91836366e-02 -7.69608232e-02 -3.14637538e-01 -2.33944649e-02 -2.93720157e-02 + 2.26416689e+00 3.02826901e-01 -1.05737310e-01 1.21242080e-01 -9.88998976e-03 -4.12344643e-02 + -9.20444134e-02 -3.82620899e-01 -8.78804812e-02 2.28152263e-02 -4.37649932e-02 -2.09197960e-01 + 1.50452608e-02 -3.49150675e-02 -1.25615308e-01 -1.96101395e-01 1.95706801e-02 -7.66958153e-02 + -4.70084967e-01 -2.24200986e-01 4.57132629e-01 2.74497854e-02 3.30094209e-02 3.02826901e-01 + 2.06576527e+00 3.40260290e-01 -3.15011221e-02 6.21790020e-02 9.87640217e-02 3.18364644e-01 + 5.39709703e-01 1.03433962e-01 -4.07168025e-02 -2.70666422e-01 6.21131763e-02 -1.83208681e-02 + -1.28861800e-01 -9.97111502e-04 2.24557281e-01 -5.34574154e-02 6.67403613e-02 -1.42410377e-01 + 5.21984012e-01 -5.72207207e-01 2.52274446e-01 7.91811322e-03 -1.05737310e-01 3.40260290e-01 + -8.53146210e-01 2.07169977e-01 -1.31680199e-01 -3.35705598e-01 -4.42564160e-01 -1.09369205e+00 + -1.90237047e-02 1.70395478e-01 4.82318957e-01 4.53926155e-01 4.70850939e-03 -2.31333706e-03 + 5.11988670e-02 1.02538583e-01 -5.65273102e-02 -4.20147425e-02 8.66949293e-03 -8.16065045e-02 + 2.48586053e-01 1.62951301e-01 2.78233152e-02 1.21242080e-01 -3.15011221e-02 2.07169977e-01 + 9.32647542e-01 -1.07574752e-02 -2.91940267e-02 -3.14960053e-02 1.96304474e-01 7.49496232e-02 + 8.84258573e-02 1.94181929e-01 3.75281737e-01 4.71707157e-03 4.31360828e-02 -6.12567491e-02 + -1.22835461e-01 5.44868338e-02 4.49125975e-02 -4.46476715e-02 6.44017790e-02 -6.34452217e-02 + 3.47490289e-02 -3.57942723e-02 -9.88998976e-03 6.21790020e-02 -1.31680199e-01 -1.07574752e-02 + 2.45482352e+00 -9.70412253e-02 -1.17589486e-01 -1.55743124e-01 -3.08025885e-02 -1.93825453e-01 + 7.49106047e-02 7.67307015e-02 -1.31761359e-01 4.12779989e-02 4.21168905e-02 -2.58527314e-01 + -2.40022698e-01 -3.01461726e-01 -4.73538577e-02 2.40799101e-01 -1.13629750e-01 1.25140359e-01 + 9.74883418e-03 -4.12344643e-02 9.87640217e-02 -3.35705598e-01 -2.91940267e-02 -9.70412253e-02 + 2.23408269e+00 -3.00413688e-01 -4.00920592e-01 -8.44788438e-02 6.85198141e-02 -3.49069246e-02 + 2.02361081e-01 4.09472837e-02 -3.39255784e-02 1.16580342e-01 -1.39562172e-01 7.61051735e-02 + 2.40209948e-01 -4.30999789e-01 2.44261212e-01 -3.33182894e-01 2.55578573e-02 1.32477604e-02 + -9.20444134e-02 3.18364644e-01 -4.42564160e-01 -3.14960053e-02 -1.17589486e-01 -3.00413688e-01 + 2.09720395e+00 -5.14106005e-01 -8.89909509e-02 9.25885432e-02 2.64280216e-01 2.02380936e-02 + 4.30137100e-02 1.19986101e-01 -2.78950157e-02 -1.34583694e-01 2.17216619e-01 1.62892970e-01 + 2.26476757e-01 4.41065742e-01 -1.07978532e+00 2.06586080e-01 -4.25620698e-02 -3.82620899e-01 + 5.39709703e-01 -1.09369205e+00 1.96304474e-01 -1.55743124e-01 -4.00920592e-01 -5.14106005e-01 + -1.70551019e+00 1.06926692e-01 6.48377799e-02 2.55621504e-01 -7.05513855e-03 -6.53262001e-03 + -2.62420486e-02 1.97123270e-03 1.66492185e-01 -6.12884628e-02 -3.83233379e-02 6.83002495e-02 + 1.50430269e-03 -1.36777085e-02 7.81894789e-02 -1.19111441e-02 -8.78804812e-02 1.03433962e-01 + -1.90237047e-02 7.49496232e-02 -3.08025885e-02 -8.44788438e-02 -8.89909509e-02 1.06926692e-01 + 7.63260196e-01 -2.08318173e-02 -8.28365024e-02 4.08180540e-03 4.97740412e-02 1.97455595e-01 + -8.62176619e-03 -8.85539175e-02 3.26384466e-02 1.96738313e-02 -3.51561501e-02 -3.03468753e-03 + 6.93017165e-02 6.09754178e-03 -2.15049909e-01 2.28152263e-02 -4.07168025e-02 1.70395478e-01 + 8.84258573e-02 -1.93825453e-01 6.85198141e-02 9.25885432e-02 6.48377799e-02 -2.08318173e-02 + -4.74793119e-01 -4.18760705e-02 -2.57975469e-02 1.33365368e-01 1.11493932e-02 6.70242285e-03 + 1.52895334e-02 1.49196407e-01 7.90427517e-03 -9.52459135e-03 2.42301230e-02 4.65704588e-01 + 1.77835346e-01 1.64782213e-02 -4.37649932e-02 -2.70666422e-01 4.82318957e-01 1.94181929e-01 + 7.49106047e-02 -3.49069246e-02 2.64280216e-01 2.55621504e-01 -8.28365024e-02 -4.18760705e-02 + -6.25265173e-01 1.17555398e-03 1.11519951e-02 1.74107470e-01 -1.61803923e-03 -1.81048729e-01 + 7.25133275e-02 2.44662513e-02 9.44934869e-02 -1.58764559e-03 -4.87114137e-01 -3.83773754e-01 + -2.49399882e-02 -2.09197960e-01 6.21131763e-02 4.53926155e-01 3.75281737e-01 7.67307015e-02 + 2.02361081e-01 2.02380936e-02 -7.05513855e-03 4.08180540e-03 -2.57975469e-02 1.17555398e-03 + -7.15159558e-01 6.69608610e-03 -1.64306016e-03 1.99228345e-01 1.55736644e-02 2.42060313e-02 + 9.09648199e-02 1.74548264e-02 3.66021504e-01 -6.52190122e-03 1.66832411e-02 -1.41882654e-01 + 1.50452608e-02 -1.83208681e-02 4.70850939e-03 4.71707157e-03 -1.31761359e-01 4.09472837e-02 + 4.30137100e-02 -6.53262001e-03 4.97740412e-02 1.33365368e-01 1.11519951e-02 6.69608610e-03 + 8.75534128e-01 -2.72099926e-02 -1.63938737e-02 6.36002383e-03 -2.27278226e-02 -4.41418646e-03 + 4.04293009e-03 -1.07180747e-02 -7.20142433e-03 4.06247956e-02 1.47251090e-02 -3.49150675e-02 + -1.28861800e-01 -2.31333706e-03 4.31360828e-02 4.12779989e-02 -3.39255784e-02 1.19986101e-01 + -2.62420486e-02 1.97455595e-01 1.11493932e-02 1.74107470e-01 -1.64306016e-03 -2.72099926e-02 + 7.76367997e-01 3.07861368e-03 5.68914202e-02 -2.18240775e-02 -1.06891975e-02 1.34209847e-03 + 1.62068861e-03 -4.52266180e-02 6.06532453e-02 -1.75065720e-02 -1.25615308e-01 -9.97111502e-04 + 5.11988670e-02 -6.12567491e-02 4.21168905e-02 1.16580342e-01 -2.78950157e-02 1.97123270e-03 + -8.62176619e-03 6.70242285e-03 -1.61803923e-03 1.99228345e-01 -1.63938737e-02 3.07861368e-03 + 7.16371604e-01 -7.86312674e-03 -1.07288681e-02 -2.99860183e-02 -7.61682447e-03 -1.22884411e-01 + 1.10813482e-01 -1.23949950e-01 -8.47667037e-02 -1.96101395e-01 2.24557281e-01 1.02538583e-01 + -1.22835461e-01 -2.58527314e-01 -1.39562172e-01 -1.34583694e-01 1.66492185e-01 -8.85539175e-02 + 1.52895334e-02 -1.81048729e-01 1.55736644e-02 6.36002383e-03 5.68914202e-02 -7.86312674e-03 + 3.19890829e+00 1.69980721e-02 7.27564024e-03 -6.44290037e-02 -1.42883257e-02 -3.76440291e-02 + 3.89203892e-02 -2.83000976e-01 1.95706801e-02 -5.34574154e-02 -5.65273102e-02 5.44868338e-02 + -2.40022698e-01 7.61051735e-02 2.17216619e-01 -6.12884628e-02 3.26384466e-02 1.49196407e-01 + 7.25133275e-02 2.42060313e-02 -2.27278226e-02 -2.18240775e-02 -1.07288681e-02 1.69980721e-02 + 3.25919261e+00 -1.39433221e-02 -1.21431782e-02 -4.50289801e-02 9.07445474e-04 1.23690092e-02 + 3.92803600e-01 -7.66958153e-02 6.67403613e-02 -4.20147425e-02 4.49125975e-02 -3.01461726e-01 + 2.40209948e-01 1.62892970e-01 -3.83233379e-02 1.96738313e-02 7.90427517e-03 2.44662513e-02 + 9.09648199e-02 -4.41418646e-03 -1.06891975e-02 -2.99860183e-02 7.27564024e-03 -1.39433221e-02 + 3.19659161e+00 1.79856549e-02 -9.14133918e-02 1.79302594e-02 -4.91272483e-02 -1.91836366e-02 + -4.70084967e-01 -1.42410377e-01 8.66949293e-03 -4.46476715e-02 -4.73538577e-02 -4.30999789e-01 + 2.26476757e-01 6.83002495e-02 -3.51561501e-02 -9.52459135e-03 9.44934869e-02 1.74548264e-02 + 4.04293009e-03 1.34209847e-03 -7.61682447e-03 -6.44290037e-02 -1.21431782e-02 1.79856549e-02 + 3.12533121e+00 -1.50953896e-02 9.15248270e-02 -6.21097039e-02 -7.69608232e-02 -2.24200986e-01 + 5.21984012e-01 -8.16065045e-02 6.44017790e-02 2.40799101e-01 2.44261212e-01 4.41065742e-01 + 1.50430269e-03 -3.03468753e-03 2.42301230e-02 -1.58764559e-03 3.66021504e-01 -1.07180747e-02 + 1.62068861e-03 -1.22884411e-01 -1.42883257e-02 -4.50289801e-02 -9.14133918e-02 -1.50953896e-02 + 2.85905327e+00 # CSR column indices 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 diff --git a/tests/09_DeePKS/22_NO_GO_deepks_vdelta_r_2/result.ref b/tests/09_DeePKS/22_NO_GO_deepks_vdelta_r_2/result.ref index 3de8b5a4c8e..4df6f2f9aa6 100644 --- a/tests/09_DeePKS/22_NO_GO_deepks_vdelta_r_2/result.ref +++ b/tests/09_DeePKS/22_NO_GO_deepks_vdelta_r_2/result.ref @@ -1,11 +1,11 @@ -etotref -466.0431711618678 -etotperatomref -155.3477237206 -deepks_desc 2.319019 -deepks_dm_eig 10.787022245391771 -deepks_e_label 17.126764505645642 -deepks_edelta 0.09815855485768665 +etotref -466.0446462495312 +etotperatomref -155.3482154165 +deepks_desc 2.332665 +deepks_dm_eig 10.834969589334799 +deepks_e_label 17.12681871409799 +deepks_edelta 0.098212748390754 deepks_hr_label_pass 0 deepks_vdelta_r_pass 0 -deepks_phialpha_r 73.40481582340394 -deepks_gevdm 54.0 +deepks_phialpha_r 73.70574448733286 +deepks_gevdm 54.000000000000014 totaltimeref 1.81 diff --git a/tests/09_DeePKS/23_NO_KP_deepks_vdelta_r_1/deepks_hrdelta.csr.ref b/tests/09_DeePKS/23_NO_KP_deepks_vdelta_r_1/deepks_hrdelta.csr.ref index 445b7d58f8d..2923ba09263 100644 --- a/tests/09_DeePKS/23_NO_KP_deepks_vdelta_r_1/deepks_hrdelta.csr.ref +++ b/tests/09_DeePKS/23_NO_KP_deepks_vdelta_r_1/deepks_hrdelta.csr.ref @@ -11,95 +11,95 @@ Matrix number of H_delta(R): 1 0 0 0 529 # CSR values - -1.17226740e-02 -3.62139850e-03 -7.57658616e-05 -9.43627902e-04 1.61519520e-03 -4.88126962e-03 - 2.14838886e-03 -5.69092611e-04 -1.34740806e-03 -2.17211583e-03 -8.30754807e-03 1.86867772e-03 - 7.47161074e-04 4.24371075e-03 -3.31336838e-03 -3.08073383e-04 -1.94293588e-03 1.84789083e-03 - 2.75341536e-03 -4.52073594e-04 4.07871413e-04 1.43137381e-03 4.10885575e-03 -3.62139850e-03 - -3.31857643e-03 5.55124135e-05 3.97210123e-04 -4.50233142e-04 2.17069899e-03 1.85031146e-03 - 1.16739328e-04 4.32408136e-04 5.70274689e-05 6.99594086e-04 8.77920587e-04 -3.74216359e-05 - 9.07138684e-04 -2.62303837e-03 7.06198588e-05 -2.95999181e-04 1.42369135e-03 6.63247569e-04 - 2.20553361e-04 8.23578297e-04 3.58777368e-04 3.75990027e-03 -7.57658616e-05 5.55124135e-05 - -2.29579487e-03 1.05517608e-03 7.50289951e-04 -9.10169189e-05 1.02377862e-04 -7.14728269e-05 - -5.48909920e-05 -2.21731453e-04 -2.94642184e-04 -1.21531930e-04 -8.25177686e-04 2.75393644e-04 - 1.94818297e-04 2.58520504e-04 -1.19266527e-04 -5.18116647e-05 -7.46808290e-05 2.18067883e-04 - -8.73270929e-04 -5.57969648e-04 3.20285418e-04 -9.43627902e-04 3.97210123e-04 1.05517608e-03 - 6.27129594e-04 2.10459678e-03 -1.27654053e-03 4.22599368e-04 -3.24706105e-04 -8.00733857e-04 - -1.24619255e-03 -2.64164211e-03 -7.12039715e-04 3.97104856e-04 3.86729044e-04 6.13908324e-04 - -1.21192491e-04 -1.27023518e-04 -1.27553282e-04 -2.84217179e-05 -2.61293083e-04 4.81255708e-04 - -9.33661463e-04 4.67067072e-04 1.61519520e-03 -4.50233142e-04 7.50289951e-04 2.10459678e-03 - -5.96371822e-04 2.29609857e-03 -5.81645379e-05 4.50571959e-04 1.37541461e-03 9.15962708e-04 - 3.71901393e-03 5.93156794e-04 -1.08600805e-04 -5.69854124e-04 -5.51784265e-04 -4.70073968e-05 - -1.08973508e-04 1.08735999e-04 -2.26761593e-04 -3.08497239e-04 2.01147715e-04 -1.30198784e-03 - -2.82691276e-04 -4.88126962e-03 2.17069899e-03 -9.10169189e-05 -1.27654053e-03 2.29609857e-03 - -1.17946700e-02 -3.65752097e-03 -4.36949713e-04 -1.04991930e-03 -1.62944026e-03 -8.44403565e-03 - 1.79978067e-03 1.45734825e-03 4.45177303e-03 3.06765884e-03 -6.61583941e-04 -1.92602393e-03 - -1.62896982e-03 2.38699965e-03 -1.34201368e-03 -1.60643312e-03 1.01382835e-03 -3.99355953e-03 - 2.14838886e-03 1.85031146e-03 1.02377862e-04 4.22599368e-04 -5.81645379e-05 -3.65752097e-03 - -3.34036572e-03 1.35458391e-04 3.80487988e-04 3.67953176e-04 6.01680816e-04 8.31307908e-04 - 5.43170647e-04 1.07691641e-03 2.59440381e-03 -2.15248177e-04 -2.85153605e-04 -1.38080932e-03 - 3.33506511e-04 -6.12806701e-04 -1.05075443e-03 -3.24643167e-05 -3.77203641e-03 -5.69092611e-04 - 1.16739328e-04 -7.14728269e-05 -3.24706105e-04 4.50571959e-04 -4.36949713e-04 1.35458391e-04 - -2.52025047e-03 5.47037477e-04 -3.72802097e-04 -1.08319501e-03 -2.53748022e-04 -8.37977755e-04 - 4.25201851e-04 -1.28245874e-04 2.69077723e-04 -7.65612532e-05 1.78789433e-05 3.00822298e-04 - 2.01309516e-04 8.80835967e-04 -9.65086570e-05 -4.10402146e-04 -1.34740806e-03 4.32408136e-04 - -5.48909920e-05 -8.00733857e-04 1.37541461e-03 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-1.52893539e-04 -1.80679633e-03 + 2.75288216e-03 6.59772937e-04 -7.50732089e-05 -2.87235387e-05 -2.27336966e-04 2.38618622e-03 + 3.29862640e-04 3.01206288e-04 -1.49186266e-04 1.95537538e-04 1.75138494e-03 -1.07442592e-03 + 9.93231582e-05 -1.66503467e-03 1.71163800e-04 1.96284222e-04 7.83768457e-04 -1.27430231e-04 + -5.87083775e-04 8.53907628e-04 -2.91190577e-04 -5.25512710e-04 -2.73797301e-04 -4.52014033e-04 + 2.21800235e-04 2.18338858e-04 -2.61609086e-04 -3.08072284e-04 -1.34178204e-03 -6.11669443e-04 + 2.01522835e-04 -3.56796125e-04 2.11979530e-04 -5.49096179e-04 5.19004114e-04 1.09838444e-03 + -3.30749597e-05 2.64605814e-04 -9.80480809e-05 -3.57913823e-04 -1.94412827e-04 8.53907628e-04 + 1.25554826e-03 -3.88609509e-04 4.69931865e-04 -9.57872771e-04 4.08658565e-04 8.24801939e-04 + -8.75144104e-04 4.81971450e-04 2.01487980e-04 -1.60693394e-03 -1.05034985e-03 8.82645639e-04 + -2.30235996e-04 -3.64526136e-04 -4.39065389e-04 1.87839762e-04 1.71324856e-04 5.24825766e-04 + 8.83936658e-04 -7.51985212e-05 -1.54742237e-04 -4.35675557e-04 -2.91190577e-04 -3.88609509e-04 + -2.37945852e-03 -5.13633522e-04 -1.20523306e-03 1.42977647e-03 3.56645863e-04 -5.58577307e-04 + -9.35123077e-04 -1.30146545e-03 1.01425803e-03 -3.39904052e-05 -9.62103604e-05 -1.02747269e-03 + 1.42107857e-03 1.07386213e-03 3.51089081e-05 -7.57350938e-04 -1.87821668e-03 2.20557603e-04 + 8.40516553e-07 7.55617850e-05 -1.52893539e-04 -5.25512710e-04 4.69931865e-04 -5.13633522e-04 + 2.73559796e-03 -4.60675703e-04 4.11087520e-03 3.76122269e-03 3.20789846e-04 4.66943253e-04 + -2.82462575e-04 -3.99590827e-03 -3.77373809e-03 -4.10893413e-04 -3.50521213e-04 -3.13660829e-04 + 1.15208489e-05 -6.08924162e-05 2.88697514e-04 1.23048795e-04 3.59351113e-03 -1.83619439e-04 + 2.49881010e-05 -1.80679633e-03 -2.73797301e-04 -9.57872771e-04 -1.20523306e-03 -4.60675703e-04 + -7.10187317e-03 # CSR column indices 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 diff --git a/tests/09_DeePKS/23_NO_KP_deepks_vdelta_r_1/deepks_hrtot.csr.ref b/tests/09_DeePKS/23_NO_KP_deepks_vdelta_r_1/deepks_hrtot.csr.ref index 0e043b92b4c..ea8287df887 100644 --- a/tests/09_DeePKS/23_NO_KP_deepks_vdelta_r_1/deepks_hrtot.csr.ref +++ b/tests/09_DeePKS/23_NO_KP_deepks_vdelta_r_1/deepks_hrtot.csr.ref @@ -11,95 +11,95 @@ Matrix number of H(R): 1 0 0 0 529 # CSR values - -8.42107904e-01 2.13550175e-01 -3.36018443e-02 -3.14634851e-01 4.57125255e-01 -5.72184336e-01 - 2.48575301e-01 -6.34432974e-02 -1.13625395e-01 -3.33175047e-01 -1.07975761e+00 -1.36939378e-02 - 6.92996341e-02 4.65693698e-01 -4.87107239e-01 -6.51964644e-03 -7.19175506e-03 -4.52287980e-02 - 1.10813024e-01 -3.76437594e-02 9.06402772e-04 1.79320238e-02 9.15211632e-02 2.13550175e-01 - 9.37557925e-01 -3.14883586e-03 -2.33953762e-02 2.74497309e-02 2.52264246e-01 1.62953161e-01 - 3.47485631e-02 1.25139207e-01 2.55561956e-02 2.06575092e-01 7.81936184e-02 6.09841771e-03 - 1.77838932e-01 -3.83774181e-01 1.66830601e-02 4.06237997e-02 6.06539730e-02 -1.23947605e-01 - 3.89192709e-02 1.23675296e-02 -4.91257564e-02 -6.21130683e-02 -3.36018443e-02 -3.14883586e-03 - 2.49598467e+00 -2.93735098e-02 3.30086601e-02 7.91829015e-03 2.78231936e-02 -3.57932496e-02 - 9.74834800e-03 1.32482382e-02 -4.25617904e-02 -1.19113287e-02 -2.15042800e-01 1.64767651e-02 - -2.49406909e-02 -1.41883945e-01 1.47258242e-02 -1.75059826e-02 -8.47667718e-02 -2.83002918e-01 - 3.92807294e-01 -1.91830301e-02 -7.69616324e-02 -3.14634851e-01 -2.33953762e-02 -2.93735098e-02 - 2.26416924e+00 3.02825162e-01 -1.05733259e-01 1.21240901e-01 -9.89002286e-03 -4.12343578e-02 - -9.20422560e-02 -3.82618437e-01 -8.78853635e-02 2.28135770e-02 -4.37649468e-02 -2.09195274e-01 - 1.50466367e-02 -3.49131417e-02 -1.25610573e-01 -1.96101650e-01 1.95711769e-02 -7.66969379e-02 - -4.70085222e-01 -2.24201687e-01 4.57125255e-01 2.74497309e-02 3.30086601e-02 3.02825162e-01 - 2.06576968e+00 3.40251911e-01 -3.14993633e-02 6.21783525e-02 9.87617873e-02 3.18364998e-01 - 5.39706282e-01 1.03444338e-01 -4.07170235e-02 -2.70661856e-01 6.21072104e-02 -1.83219256e-02 - -1.28863490e-01 -1.00471591e-03 2.24558957e-01 -5.34584506e-02 6.67403369e-02 -1.42412780e-01 - 5.21985815e-01 -5.72184336e-01 2.52264246e-01 7.91829015e-03 -1.05733259e-01 3.40251911e-01 - -8.53117379e-01 2.07158983e-01 -1.31678616e-01 -3.35702404e-01 -4.42556733e-01 -1.09366461e+00 - -1.90391346e-02 1.70392560e-01 4.82309376e-01 4.53921680e-01 4.71108828e-03 -2.30352410e-03 - 5.11994676e-02 1.02538910e-01 -5.65270345e-02 -4.20139930e-02 8.66970933e-03 -8.16033294e-02 - 2.48575301e-01 1.62953161e-01 2.78231936e-02 1.21240901e-01 -3.14993633e-02 2.07158983e-01 - 9.32647363e-01 -1.07576511e-02 -2.91947949e-02 -3.14958024e-02 1.96293189e-01 7.49540951e-02 - 8.84269909e-02 1.94186183e-01 3.75282153e-01 4.71677901e-03 4.31349825e-02 -6.12568379e-02 - -1.22832429e-01 5.44860904e-02 4.49127331e-02 -4.46464286e-02 6.44049862e-02 -6.34432974e-02 - 3.47485631e-02 -3.57932496e-02 -9.89002286e-03 6.21783525e-02 -1.31678616e-01 -1.07576511e-02 - 2.45482838e+00 -9.70421303e-02 -1.17589370e-01 -1.55741908e-01 -3.08046058e-02 -1.93818873e-01 - 7.49083880e-02 7.67291521e-02 -1.31762368e-01 4.12789539e-02 4.21152823e-02 -2.58528719e-01 - -2.40023990e-01 -3.01464445e-01 -4.73539656e-02 2.40800483e-01 -1.13625395e-01 1.25139207e-01 - 9.74834800e-03 -4.12343578e-02 9.87617873e-02 -3.35702404e-01 -2.91947949e-02 -9.70421303e-02 - 2.23408330e+00 -3.00411324e-01 -4.00917139e-01 -8.44826003e-02 6.85175949e-02 -3.49076902e-02 - 2.02359643e-01 4.09475364e-02 -3.39239660e-02 1.16576059e-01 -1.39561982e-01 7.61057430e-02 - 2.40210913e-01 -4.30999603e-01 2.44261809e-01 -3.33175047e-01 2.55561956e-02 1.32482382e-02 - -9.20422560e-02 3.18364998e-01 -4.42556733e-01 -3.14958024e-02 -1.17589370e-01 -3.00411324e-01 - 2.09720426e+00 -5.14102784e-01 -8.90011899e-02 9.25869978e-02 2.64278795e-01 2.02339288e-02 - 4.30138516e-02 1.19988640e-01 -2.79010532e-02 -1.34585031e-01 2.17217063e-01 1.62894422e-01 - 2.26474234e-01 4.41068047e-01 -1.07975761e+00 2.06575092e-01 -4.25617904e-02 -3.82618437e-01 - 5.39706282e-01 -1.09366461e+00 1.96293189e-01 -1.55741908e-01 -4.00917139e-01 -5.14102784e-01 - -1.70549181e+00 1.06890459e-01 6.48395657e-02 2.55626981e-01 -7.05142835e-03 -6.52750829e-03 - -2.62232291e-02 1.97400693e-03 1.66491876e-01 -6.12915685e-02 -3.83218137e-02 6.82878309e-02 - 1.50531270e-03 -1.36939378e-02 7.81936184e-02 -1.19113287e-02 -8.78853635e-02 1.03444338e-01 - -1.90391346e-02 7.49540951e-02 -3.08046058e-02 -8.44826003e-02 -8.90011899e-02 1.06890459e-01 - 7.63241563e-01 -2.08258108e-02 -8.28144449e-02 4.08521934e-03 4.97774980e-02 1.97467121e-01 - -8.61689966e-03 -8.85521131e-02 3.26336608e-02 1.96753831e-02 -3.51712925e-02 -3.03301439e-03 - 6.92996341e-02 6.09841771e-03 -2.15042800e-01 2.28135770e-02 -4.07170235e-02 1.70392560e-01 - 8.84269909e-02 -1.93818873e-01 6.85175949e-02 9.25869978e-02 6.48395657e-02 -2.08258108e-02 - -4.74768823e-01 -4.18800128e-02 -2.57988231e-02 1.33369284e-01 1.11451453e-02 6.70184175e-03 - 1.52852492e-02 1.49187733e-01 7.90528504e-03 -9.52436820e-03 2.42311440e-02 4.65693698e-01 - 1.77838932e-01 1.64767651e-02 -4.37649468e-02 -2.70661856e-01 4.82309376e-01 1.94186183e-01 - 7.49083880e-02 -3.49076902e-02 2.64278795e-01 2.55626981e-01 -8.28144449e-02 -4.18800128e-02 - -6.25253768e-01 1.17220819e-03 1.11479519e-02 1.74097194e-01 -1.61909460e-03 -1.81049264e-01 - 7.25135236e-02 2.44669930e-02 9.44835226e-02 -1.58895514e-03 -4.87107239e-01 -3.83774181e-01 - -2.49406909e-02 -2.09195274e-01 6.21072104e-02 4.53921680e-01 3.75282153e-01 7.67291521e-02 - 2.02359643e-01 2.02339288e-02 -7.05142835e-03 4.08521934e-03 -2.57988231e-02 1.17220819e-03 - -7.15138160e-01 6.69499498e-03 -1.64611138e-03 1.99230425e-01 1.55738906e-02 2.42083274e-02 - 9.09657799e-02 1.74574611e-02 3.66026282e-01 -6.51964644e-03 1.66830601e-02 -1.41883945e-01 - 1.50466367e-02 -1.83219256e-02 4.71108828e-03 4.71677901e-03 -1.31762368e-01 4.09475364e-02 - 4.30138516e-02 -6.52750829e-03 4.97774980e-02 1.33369284e-01 1.11479519e-02 6.69499498e-03 - 8.75538128e-01 -2.72119238e-02 -1.63950542e-02 6.35931764e-03 -2.27284124e-02 -4.41425269e-03 - 4.04264505e-03 -1.07176564e-02 -7.19175506e-03 4.06237997e-02 1.47258242e-02 -3.49131417e-02 - -1.28863490e-01 -2.30352410e-03 4.31349825e-02 4.12789539e-02 -3.39239660e-02 1.19988640e-01 - -2.62232291e-02 1.97467121e-01 1.11451453e-02 1.74097194e-01 -1.64611138e-03 -2.72119238e-02 - 7.76366120e-01 3.07599587e-03 5.68900637e-02 -2.18237129e-02 -1.06890265e-02 1.34071159e-03 - 1.61948811e-03 -4.52287980e-02 6.06539730e-02 -1.75059826e-02 -1.25610573e-01 -1.00471591e-03 - 5.11994676e-02 -6.12568379e-02 4.21152823e-02 1.16576059e-01 -2.79010532e-02 1.97400693e-03 - -8.61689966e-03 6.70184175e-03 -1.61909460e-03 1.99230425e-01 -1.63950542e-02 3.07599587e-03 - 7.16371266e-01 -7.86277031e-03 -1.07285502e-02 -2.99845032e-02 -7.61778157e-03 -1.22878854e-01 - 1.10813024e-01 -1.23947605e-01 -8.47667718e-02 -1.96101650e-01 2.24558957e-01 1.02538910e-01 - -1.22832429e-01 -2.58528719e-01 -1.39561982e-01 -1.34585031e-01 1.66491876e-01 -8.85521131e-02 - 1.52852492e-02 -1.81049264e-01 1.55738906e-02 6.35931764e-03 5.68900637e-02 -7.86277031e-03 - 3.19891456e+00 1.69988370e-02 7.27737784e-03 -6.44291741e-02 -1.42881909e-02 -3.76437594e-02 - 3.89192709e-02 -2.83002918e-01 1.95711769e-02 -5.34584506e-02 -5.65270345e-02 5.44860904e-02 - -2.40023990e-01 7.61057430e-02 2.17217063e-01 -6.12915685e-02 3.26336608e-02 1.49187733e-01 - 7.25135236e-02 2.42083274e-02 -2.27284124e-02 -2.18237129e-02 -1.07285502e-02 1.69988370e-02 - 3.25920245e+00 -1.39442716e-02 -1.21347611e-02 -4.50278047e-02 9.06402772e-04 1.23675296e-02 - 3.92807294e-01 -7.66969379e-02 6.67403369e-02 -4.20139930e-02 4.49127331e-02 -3.01464445e-01 - 2.40210913e-01 1.62894422e-01 -3.83218137e-02 1.96753831e-02 7.90528504e-03 2.44669930e-02 - 9.09657799e-02 -4.41425269e-03 -1.06890265e-02 -2.99845032e-02 7.27737784e-03 -1.39442716e-02 - 3.19660717e+00 1.79839764e-02 -9.14134117e-02 1.79320238e-02 -4.91257564e-02 -1.91830301e-02 - -4.70085222e-01 -1.42412780e-01 8.66970933e-03 -4.46464286e-02 -4.73539656e-02 -4.30999603e-01 - 2.26474234e-01 6.82878309e-02 -3.51712925e-02 -9.52436820e-03 9.44835226e-02 1.74574611e-02 - 4.04264505e-03 1.34071159e-03 -7.61778157e-03 -6.44291741e-02 -1.21347611e-02 1.79839764e-02 - 3.12536899e+00 -1.50940944e-02 9.15211632e-02 -6.21130683e-02 -7.69616324e-02 -2.24201687e-01 - 5.21985815e-01 -8.16033294e-02 6.44049862e-02 2.40800483e-01 2.44261809e-01 4.41068047e-01 - 1.50531270e-03 -3.03301439e-03 2.42311440e-02 -1.58895514e-03 3.66026282e-01 -1.07176564e-02 - 1.61948811e-03 -1.22878854e-01 -1.42881909e-02 -4.50278047e-02 -9.14134117e-02 -1.50940944e-02 - 2.85906938e+00 + -8.42139155e-01 2.13560034e-01 -3.36017752e-02 -3.14637538e-01 4.57132629e-01 -5.72207207e-01 + 2.48586053e-01 -6.34452217e-02 -1.13629750e-01 -3.33182894e-01 -1.07978532e+00 -1.36777085e-02 + 6.93017165e-02 4.65704588e-01 -4.87114137e-01 -6.52190122e-03 -7.20142433e-03 -4.52266180e-02 + 1.10813482e-01 -3.76440291e-02 9.07445474e-04 1.79302594e-02 9.15248270e-02 2.13560034e-01 + 9.37556625e-01 -3.14859738e-03 -2.33944649e-02 2.74497854e-02 2.52274446e-01 1.62951301e-01 + 3.47490289e-02 1.25140359e-01 2.55578573e-02 2.06586080e-01 7.81894789e-02 6.09754178e-03 + 1.77835346e-01 -3.83773754e-01 1.66832411e-02 4.06247956e-02 6.06532453e-02 -1.23949950e-01 + 3.89203892e-02 1.23690092e-02 -4.91272483e-02 -6.21097039e-02 -3.36017752e-02 -3.14859738e-03 + 2.49597768e+00 -2.93720157e-02 3.30094209e-02 7.91811322e-03 2.78233152e-02 -3.57942723e-02 + 9.74883418e-03 1.32477604e-02 -4.25620698e-02 -1.19111441e-02 -2.15049909e-01 1.64782213e-02 + -2.49399882e-02 -1.41882654e-01 1.47251090e-02 -1.75065720e-02 -8.47667037e-02 -2.83000976e-01 + 3.92803600e-01 -1.91836366e-02 -7.69608232e-02 -3.14637538e-01 -2.33944649e-02 -2.93720157e-02 + 2.26416689e+00 3.02826901e-01 -1.05737310e-01 1.21242080e-01 -9.88998976e-03 -4.12344643e-02 + -9.20444134e-02 -3.82620899e-01 -8.78804812e-02 2.28152263e-02 -4.37649932e-02 -2.09197960e-01 + 1.50452608e-02 -3.49150675e-02 -1.25615308e-01 -1.96101395e-01 1.95706801e-02 -7.66958153e-02 + -4.70084967e-01 -2.24200986e-01 4.57132629e-01 2.74497854e-02 3.30094209e-02 3.02826901e-01 + 2.06576527e+00 3.40260290e-01 -3.15011221e-02 6.21790020e-02 9.87640217e-02 3.18364644e-01 + 5.39709703e-01 1.03433962e-01 -4.07168025e-02 -2.70666422e-01 6.21131763e-02 -1.83208681e-02 + -1.28861800e-01 -9.97111502e-04 2.24557281e-01 -5.34574154e-02 6.67403613e-02 -1.42410377e-01 + 5.21984012e-01 -5.72207207e-01 2.52274446e-01 7.91811322e-03 -1.05737310e-01 3.40260290e-01 + -8.53146210e-01 2.07169977e-01 -1.31680199e-01 -3.35705598e-01 -4.42564160e-01 -1.09369205e+00 + -1.90237047e-02 1.70395478e-01 4.82318957e-01 4.53926155e-01 4.70850939e-03 -2.31333706e-03 + 5.11988670e-02 1.02538583e-01 -5.65273102e-02 -4.20147425e-02 8.66949293e-03 -8.16065045e-02 + 2.48586053e-01 1.62951301e-01 2.78233152e-02 1.21242080e-01 -3.15011221e-02 2.07169977e-01 + 9.32647542e-01 -1.07574752e-02 -2.91940267e-02 -3.14960053e-02 1.96304474e-01 7.49496232e-02 + 8.84258573e-02 1.94181929e-01 3.75281737e-01 4.71707157e-03 4.31360828e-02 -6.12567491e-02 + -1.22835461e-01 5.44868338e-02 4.49125975e-02 -4.46476715e-02 6.44017790e-02 -6.34452217e-02 + 3.47490289e-02 -3.57942723e-02 -9.88998976e-03 6.21790020e-02 -1.31680199e-01 -1.07574752e-02 + 2.45482352e+00 -9.70412253e-02 -1.17589486e-01 -1.55743124e-01 -3.08025885e-02 -1.93825453e-01 + 7.49106047e-02 7.67307015e-02 -1.31761359e-01 4.12779989e-02 4.21168905e-02 -2.58527314e-01 + -2.40022698e-01 -3.01461726e-01 -4.73538577e-02 2.40799101e-01 -1.13629750e-01 1.25140359e-01 + 9.74883418e-03 -4.12344643e-02 9.87640217e-02 -3.35705598e-01 -2.91940267e-02 -9.70412253e-02 + 2.23408269e+00 -3.00413688e-01 -4.00920592e-01 -8.44788438e-02 6.85198141e-02 -3.49069246e-02 + 2.02361081e-01 4.09472837e-02 -3.39255784e-02 1.16580342e-01 -1.39562172e-01 7.61051735e-02 + 2.40209948e-01 -4.30999789e-01 2.44261212e-01 -3.33182894e-01 2.55578573e-02 1.32477604e-02 + -9.20444134e-02 3.18364644e-01 -4.42564160e-01 -3.14960053e-02 -1.17589486e-01 -3.00413688e-01 + 2.09720395e+00 -5.14106005e-01 -8.89909509e-02 9.25885432e-02 2.64280216e-01 2.02380936e-02 + 4.30137100e-02 1.19986101e-01 -2.78950157e-02 -1.34583694e-01 2.17216619e-01 1.62892970e-01 + 2.26476757e-01 4.41065742e-01 -1.07978532e+00 2.06586080e-01 -4.25620698e-02 -3.82620899e-01 + 5.39709703e-01 -1.09369205e+00 1.96304474e-01 -1.55743124e-01 -4.00920592e-01 -5.14106005e-01 + -1.70551019e+00 1.06926692e-01 6.48377799e-02 2.55621504e-01 -7.05513855e-03 -6.53262001e-03 + -2.62420486e-02 1.97123270e-03 1.66492185e-01 -6.12884628e-02 -3.83233379e-02 6.83002495e-02 + 1.50430269e-03 -1.36777085e-02 7.81894789e-02 -1.19111441e-02 -8.78804812e-02 1.03433962e-01 + -1.90237047e-02 7.49496232e-02 -3.08025885e-02 -8.44788438e-02 -8.89909509e-02 1.06926692e-01 + 7.63260196e-01 -2.08318173e-02 -8.28365024e-02 4.08180540e-03 4.97740412e-02 1.97455595e-01 + -8.62176619e-03 -8.85539175e-02 3.26384466e-02 1.96738313e-02 -3.51561501e-02 -3.03468753e-03 + 6.93017165e-02 6.09754178e-03 -2.15049909e-01 2.28152263e-02 -4.07168025e-02 1.70395478e-01 + 8.84258573e-02 -1.93825453e-01 6.85198141e-02 9.25885432e-02 6.48377799e-02 -2.08318173e-02 + -4.74793119e-01 -4.18760705e-02 -2.57975469e-02 1.33365368e-01 1.11493932e-02 6.70242285e-03 + 1.52895334e-02 1.49196407e-01 7.90427517e-03 -9.52459135e-03 2.42301230e-02 4.65704588e-01 + 1.77835346e-01 1.64782213e-02 -4.37649932e-02 -2.70666422e-01 4.82318957e-01 1.94181929e-01 + 7.49106047e-02 -3.49069246e-02 2.64280216e-01 2.55621504e-01 -8.28365024e-02 -4.18760705e-02 + -6.25265173e-01 1.17555398e-03 1.11519951e-02 1.74107470e-01 -1.61803923e-03 -1.81048729e-01 + 7.25133275e-02 2.44662513e-02 9.44934869e-02 -1.58764559e-03 -4.87114137e-01 -3.83773754e-01 + -2.49399882e-02 -2.09197960e-01 6.21131763e-02 4.53926155e-01 3.75281737e-01 7.67307015e-02 + 2.02361081e-01 2.02380936e-02 -7.05513855e-03 4.08180540e-03 -2.57975469e-02 1.17555398e-03 + -7.15159558e-01 6.69608610e-03 -1.64306016e-03 1.99228345e-01 1.55736644e-02 2.42060313e-02 + 9.09648199e-02 1.74548264e-02 3.66021504e-01 -6.52190122e-03 1.66832411e-02 -1.41882654e-01 + 1.50452608e-02 -1.83208681e-02 4.70850939e-03 4.71707157e-03 -1.31761359e-01 4.09472837e-02 + 4.30137100e-02 -6.53262001e-03 4.97740412e-02 1.33365368e-01 1.11519951e-02 6.69608610e-03 + 8.75534128e-01 -2.72099926e-02 -1.63938737e-02 6.36002383e-03 -2.27278226e-02 -4.41418646e-03 + 4.04293009e-03 -1.07180747e-02 -7.20142433e-03 4.06247956e-02 1.47251090e-02 -3.49150675e-02 + -1.28861800e-01 -2.31333706e-03 4.31360828e-02 4.12779989e-02 -3.39255784e-02 1.19986101e-01 + -2.62420486e-02 1.97455595e-01 1.11493932e-02 1.74107470e-01 -1.64306016e-03 -2.72099926e-02 + 7.76367997e-01 3.07861368e-03 5.68914202e-02 -2.18240775e-02 -1.06891975e-02 1.34209847e-03 + 1.62068861e-03 -4.52266180e-02 6.06532453e-02 -1.75065720e-02 -1.25615308e-01 -9.97111502e-04 + 5.11988670e-02 -6.12567491e-02 4.21168905e-02 1.16580342e-01 -2.78950157e-02 1.97123270e-03 + -8.62176619e-03 6.70242285e-03 -1.61803923e-03 1.99228345e-01 -1.63938737e-02 3.07861368e-03 + 7.16371604e-01 -7.86312674e-03 -1.07288681e-02 -2.99860183e-02 -7.61682447e-03 -1.22884411e-01 + 1.10813482e-01 -1.23949950e-01 -8.47667037e-02 -1.96101395e-01 2.24557281e-01 1.02538583e-01 + -1.22835461e-01 -2.58527314e-01 -1.39562172e-01 -1.34583694e-01 1.66492185e-01 -8.85539175e-02 + 1.52895334e-02 -1.81048729e-01 1.55736644e-02 6.36002383e-03 5.68914202e-02 -7.86312674e-03 + 3.19890829e+00 1.69980721e-02 7.27564024e-03 -6.44290037e-02 -1.42883257e-02 -3.76440291e-02 + 3.89203892e-02 -2.83000976e-01 1.95706801e-02 -5.34574154e-02 -5.65273102e-02 5.44868338e-02 + -2.40022698e-01 7.61051735e-02 2.17216619e-01 -6.12884628e-02 3.26384466e-02 1.49196407e-01 + 7.25133275e-02 2.42060313e-02 -2.27278226e-02 -2.18240775e-02 -1.07288681e-02 1.69980721e-02 + 3.25919261e+00 -1.39433221e-02 -1.21431782e-02 -4.50289801e-02 9.07445474e-04 1.23690092e-02 + 3.92803600e-01 -7.66958153e-02 6.67403613e-02 -4.20147425e-02 4.49125975e-02 -3.01461726e-01 + 2.40209948e-01 1.62892970e-01 -3.83233379e-02 1.96738313e-02 7.90427517e-03 2.44662513e-02 + 9.09648199e-02 -4.41418646e-03 -1.06891975e-02 -2.99860183e-02 7.27564024e-03 -1.39433221e-02 + 3.19659161e+00 1.79856549e-02 -9.14133918e-02 1.79302594e-02 -4.91272483e-02 -1.91836366e-02 + -4.70084967e-01 -1.42410377e-01 8.66949293e-03 -4.46476715e-02 -4.73538577e-02 -4.30999789e-01 + 2.26476757e-01 6.83002495e-02 -3.51561501e-02 -9.52459135e-03 9.44934869e-02 1.74548264e-02 + 4.04293009e-03 1.34209847e-03 -7.61682447e-03 -6.44290037e-02 -1.21431782e-02 1.79856549e-02 + 3.12533121e+00 -1.50953896e-02 9.15248270e-02 -6.21097039e-02 -7.69608232e-02 -2.24200986e-01 + 5.21984012e-01 -8.16065045e-02 6.44017790e-02 2.40799101e-01 2.44261212e-01 4.41065742e-01 + 1.50430269e-03 -3.03468753e-03 2.42301230e-02 -1.58764559e-03 3.66021504e-01 -1.07180747e-02 + 1.62068861e-03 -1.22884411e-01 -1.42883257e-02 -4.50289801e-02 -9.14133918e-02 -1.50953896e-02 + 2.85905327e+00 # CSR column indices 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 diff --git a/tests/09_DeePKS/23_NO_KP_deepks_vdelta_r_1/result.ref b/tests/09_DeePKS/23_NO_KP_deepks_vdelta_r_1/result.ref index 8cf8bb775d2..ddc612b63b5 100644 --- a/tests/09_DeePKS/23_NO_KP_deepks_vdelta_r_1/result.ref +++ b/tests/09_DeePKS/23_NO_KP_deepks_vdelta_r_1/result.ref @@ -1,10 +1,10 @@ -etotref -466.0431711618676 -etotperatomref -155.3477237206 -deepks_desc 2.319019 -deepks_dm_eig 10.787022245391773 -deepks_e_label 17.126764505645635 -deepks_edelta 0.09815855485768665 +etotref -466.0446462495316 +etotperatomref -155.3482154165 +deepks_desc 2.332665 +deepks_dm_eig 10.834969589334799 +deepks_e_label 17.126818714098004 +deepks_edelta 0.098212748390754 deepks_hr_label_pass 0 deepks_vdelta_r_pass 0 -deepks_vdrp 176.14824751421054 +deepks_vdrp 177.06863334804507 totaltimeref 3.58 diff --git a/tests/09_DeePKS/24_NO_KP_deepks_vdelta_r_2/deepks_hrdelta.csr.ref b/tests/09_DeePKS/24_NO_KP_deepks_vdelta_r_2/deepks_hrdelta.csr.ref index 445b7d58f8d..2923ba09263 100644 --- a/tests/09_DeePKS/24_NO_KP_deepks_vdelta_r_2/deepks_hrdelta.csr.ref +++ b/tests/09_DeePKS/24_NO_KP_deepks_vdelta_r_2/deepks_hrdelta.csr.ref @@ -11,95 +11,95 @@ Matrix number of H_delta(R): 1 0 0 0 529 # CSR values - -1.17226740e-02 -3.62139850e-03 -7.57658616e-05 -9.43627902e-04 1.61519520e-03 -4.88126962e-03 - 2.14838886e-03 -5.69092611e-04 -1.34740806e-03 -2.17211583e-03 -8.30754807e-03 1.86867772e-03 - 7.47161074e-04 4.24371075e-03 -3.31336838e-03 -3.08073383e-04 -1.94293588e-03 1.84789083e-03 - 2.75341536e-03 -4.52073594e-04 4.07871413e-04 1.43137381e-03 4.10885575e-03 -3.62139850e-03 - -3.31857643e-03 5.55124135e-05 3.97210123e-04 -4.50233142e-04 2.17069899e-03 1.85031146e-03 - 1.16739328e-04 4.32408136e-04 5.70274689e-05 6.99594086e-04 8.77920587e-04 -3.74216359e-05 - 9.07138684e-04 -2.62303837e-03 7.06198588e-05 -2.95999181e-04 1.42369135e-03 6.63247569e-04 - 2.20553361e-04 8.23578297e-04 3.58777368e-04 3.75990027e-03 -7.57658616e-05 5.55124135e-05 - -2.29579487e-03 1.05517608e-03 7.50289951e-04 -9.10169189e-05 1.02377862e-04 -7.14728269e-05 - -5.48909920e-05 -2.21731453e-04 -2.94642184e-04 -1.21531930e-04 -8.25177686e-04 2.75393644e-04 - 1.94818297e-04 2.58520504e-04 -1.19266527e-04 -5.18116647e-05 -7.46808290e-05 2.18067883e-04 - -8.73270929e-04 -5.57969648e-04 3.20285418e-04 -9.43627902e-04 3.97210123e-04 1.05517608e-03 - 6.27129594e-04 2.10459678e-03 -1.27654053e-03 4.22599368e-04 -3.24706105e-04 -8.00733857e-04 - -1.24619255e-03 -2.64164211e-03 -7.12039715e-04 3.97104856e-04 3.86729044e-04 6.13908324e-04 - -1.21192491e-04 -1.27023518e-04 -1.27553282e-04 -2.84217179e-05 -2.61293083e-04 4.81255708e-04 - -9.33661463e-04 4.67067072e-04 1.61519520e-03 -4.50233142e-04 7.50289951e-04 2.10459678e-03 - -5.96371822e-04 2.29609857e-03 -5.81645379e-05 4.50571959e-04 1.37541461e-03 9.15962708e-04 - 3.71901393e-03 5.93156794e-04 -1.08600805e-04 -5.69854124e-04 -5.51784265e-04 -4.70073968e-05 - -1.08973508e-04 1.08735999e-04 -2.26761593e-04 -3.08497239e-04 2.01147715e-04 -1.30198784e-03 - -2.82691276e-04 -4.88126962e-03 2.17069899e-03 -9.10169189e-05 -1.27654053e-03 2.29609857e-03 - -1.17946700e-02 -3.65752097e-03 -4.36949713e-04 -1.04991930e-03 -1.62944026e-03 -8.44403565e-03 - 1.79978067e-03 1.45734825e-03 4.45177303e-03 3.06765884e-03 -6.61583941e-04 -1.92602393e-03 - -1.62896982e-03 2.38699965e-03 -1.34201368e-03 -1.60643312e-03 1.01382835e-03 -3.99355953e-03 - 2.14838886e-03 1.85031146e-03 1.02377862e-04 4.22599368e-04 -5.81645379e-05 -3.65752097e-03 - -3.34036572e-03 1.35458391e-04 3.80487988e-04 3.67953176e-04 6.01680816e-04 8.31307908e-04 - 5.43170647e-04 1.07691641e-03 2.59440381e-03 -2.15248177e-04 -2.85153605e-04 -1.38080932e-03 - 3.33506511e-04 -6.12806701e-04 -1.05075443e-03 -3.24643167e-05 -3.77203641e-03 -5.69092611e-04 - 1.16739328e-04 -7.14728269e-05 -3.24706105e-04 4.50571959e-04 -4.36949713e-04 1.35458391e-04 - -2.52025047e-03 5.47037477e-04 -3.72802097e-04 -1.08319501e-03 -2.53748022e-04 -8.37977755e-04 - 4.25201851e-04 -1.28245874e-04 2.69077723e-04 -7.65612532e-05 1.78789433e-05 3.00822298e-04 - 2.01309516e-04 8.80835967e-04 -9.65086570e-05 -4.10402146e-04 -1.34740806e-03 4.32408136e-04 - -5.48909920e-05 -8.00733857e-04 1.37541461e-03 -1.04991930e-03 3.80487988e-04 5.47037477e-04 - 4.66309048e-04 -2.37927182e-03 -2.79020310e-03 -7.57048101e-04 2.98197496e-04 5.10331568e-04 - -7.00712687e-04 -7.83000417e-05 -7.72562067e-05 1.46308569e-04 -1.48728519e-04 -3.56662803e-04 - -2.30021977e-04 -1.02634361e-03 -3.50951237e-04 -2.17211583e-03 5.70274689e-05 -2.21731453e-04 - -1.24619255e-03 9.15962708e-04 -1.62944026e-03 3.67953176e-04 -3.72802097e-04 -2.37927182e-03 - -3.17636479e-04 -3.57230311e-03 -5.79161721e-04 1.88119336e-04 5.32895704e-04 -4.33752888e-04 - 2.21933361e-05 1.63097910e-04 9.65159816e-05 1.95088303e-04 2.11139203e-04 -3.63635539e-04 - 1.41676091e-03 -3.12986333e-04 -8.30754807e-03 6.99594086e-04 -2.94642184e-04 -2.64164211e-03 - 3.71901393e-03 -8.44403565e-03 6.01680816e-04 -1.08319501e-03 -2.79020310e-03 -3.57230311e-03 - -1.26915681e-02 -5.67704352e-04 6.40881586e-04 2.52353706e-03 -6.12780257e-05 -3.97812123e-04 - -1.56385352e-03 3.12831896e-05 1.75141762e-03 -5.52685598e-04 -4.37464862e-04 1.06022860e-03 - 1.26280909e-05 1.86867772e-03 8.77920587e-04 -1.21531930e-04 -7.12039715e-04 5.93156794e-04 - 1.79978067e-03 8.31307908e-04 -2.53748022e-04 -7.57048101e-04 -5.79161721e-04 -5.67704352e-04 - -1.87025156e-03 -5.03563736e-04 -1.99325653e-03 7.33280233e-05 1.43780052e-04 5.95513212e-04 - -8.69591639e-05 -1.07247375e-03 5.14077802e-04 1.89341367e-04 1.97742222e-05 -5.93739376e-05 - 7.47161074e-04 -3.74216359e-05 -8.25177686e-04 3.97104856e-04 -1.08600805e-04 1.45734825e-03 - 5.43170647e-04 -8.37977755e-04 2.98197496e-04 1.88119336e-04 6.40881586e-04 -5.03563736e-04 - -1.80813878e-03 -5.80109174e-04 -6.96488950e-05 -5.96140210e-05 2.45238335e-04 2.42989359e-04 - 9.54997836e-05 1.09138808e-03 1.72195202e-04 -7.57142452e-04 2.89724169e-04 4.24371075e-03 - 9.07138684e-04 2.75393644e-04 3.86729044e-04 -5.69854124e-04 4.45177303e-03 1.07691641e-03 - 4.25201851e-04 5.10331568e-04 5.32895704e-04 2.52353706e-03 -1.99325653e-03 -5.80109174e-04 - -3.88395486e-03 -7.80058099e-05 2.48044905e-04 8.24811995e-04 -1.35230180e-05 -1.66664666e-03 - -3.24481106e-05 5.25573118e-04 -1.88659888e-03 1.21499755e-04 -3.31336838e-03 -2.62303837e-03 - 1.94818297e-04 6.13908324e-04 -5.51784265e-04 3.06765884e-03 2.59440381e-03 -1.28245874e-04 - -7.00712687e-04 -4.33752888e-04 -6.12780257e-05 7.33280233e-05 -6.96488950e-05 -7.80058099e-05 - -2.13180521e-03 2.36142590e-04 -4.05397975e-05 2.24871509e-03 1.71581618e-04 2.66907522e-04 - 8.85356707e-04 2.23424203e-04 3.60025084e-03 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-1.34178204e-03 -6.11669443e-04 + 2.01522835e-04 -3.56796125e-04 2.11979530e-04 -5.49096179e-04 5.19004114e-04 1.09838444e-03 + -3.30749597e-05 2.64605814e-04 -9.80480809e-05 -3.57913823e-04 -1.94412827e-04 8.53907628e-04 + 1.25554826e-03 -3.88609509e-04 4.69931865e-04 -9.57872771e-04 4.08658565e-04 8.24801939e-04 + -8.75144104e-04 4.81971450e-04 2.01487980e-04 -1.60693394e-03 -1.05034985e-03 8.82645639e-04 + -2.30235996e-04 -3.64526136e-04 -4.39065389e-04 1.87839762e-04 1.71324856e-04 5.24825766e-04 + 8.83936658e-04 -7.51985212e-05 -1.54742237e-04 -4.35675557e-04 -2.91190577e-04 -3.88609509e-04 + -2.37945852e-03 -5.13633522e-04 -1.20523306e-03 1.42977647e-03 3.56645863e-04 -5.58577307e-04 + -9.35123077e-04 -1.30146545e-03 1.01425803e-03 -3.39904052e-05 -9.62103604e-05 -1.02747269e-03 + 1.42107857e-03 1.07386213e-03 3.51089081e-05 -7.57350938e-04 -1.87821668e-03 2.20557603e-04 + 8.40516553e-07 7.55617850e-05 -1.52893539e-04 -5.25512710e-04 4.69931865e-04 -5.13633522e-04 + 2.73559796e-03 -4.60675703e-04 4.11087520e-03 3.76122269e-03 3.20789846e-04 4.66943253e-04 + -2.82462575e-04 -3.99590827e-03 -3.77373809e-03 -4.10893413e-04 -3.50521213e-04 -3.13660829e-04 + 1.15208489e-05 -6.08924162e-05 2.88697514e-04 1.23048795e-04 3.59351113e-03 -1.83619439e-04 + 2.49881010e-05 -1.80679633e-03 -2.73797301e-04 -9.57872771e-04 -1.20523306e-03 -4.60675703e-04 + -7.10187317e-03 # CSR column indices 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 diff --git a/tests/09_DeePKS/24_NO_KP_deepks_vdelta_r_2/deepks_hrtot.csr.ref b/tests/09_DeePKS/24_NO_KP_deepks_vdelta_r_2/deepks_hrtot.csr.ref index 0e043b92b4c..ea8287df887 100644 --- a/tests/09_DeePKS/24_NO_KP_deepks_vdelta_r_2/deepks_hrtot.csr.ref +++ b/tests/09_DeePKS/24_NO_KP_deepks_vdelta_r_2/deepks_hrtot.csr.ref @@ -11,95 +11,95 @@ Matrix number of H(R): 1 0 0 0 529 # CSR values - -8.42107904e-01 2.13550175e-01 -3.36018443e-02 -3.14634851e-01 4.57125255e-01 -5.72184336e-01 - 2.48575301e-01 -6.34432974e-02 -1.13625395e-01 -3.33175047e-01 -1.07975761e+00 -1.36939378e-02 - 6.92996341e-02 4.65693698e-01 -4.87107239e-01 -6.51964644e-03 -7.19175506e-03 -4.52287980e-02 - 1.10813024e-01 -3.76437594e-02 9.06402772e-04 1.79320238e-02 9.15211632e-02 2.13550175e-01 - 9.37557925e-01 -3.14883586e-03 -2.33953762e-02 2.74497309e-02 2.52264246e-01 1.62953161e-01 - 3.47485631e-02 1.25139207e-01 2.55561956e-02 2.06575092e-01 7.81936184e-02 6.09841771e-03 - 1.77838932e-01 -3.83774181e-01 1.66830601e-02 4.06237997e-02 6.06539730e-02 -1.23947605e-01 - 3.89192709e-02 1.23675296e-02 -4.91257564e-02 -6.21130683e-02 -3.36018443e-02 -3.14883586e-03 - 2.49598467e+00 -2.93735098e-02 3.30086601e-02 7.91829015e-03 2.78231936e-02 -3.57932496e-02 - 9.74834800e-03 1.32482382e-02 -4.25617904e-02 -1.19113287e-02 -2.15042800e-01 1.64767651e-02 - -2.49406909e-02 -1.41883945e-01 1.47258242e-02 -1.75059826e-02 -8.47667718e-02 -2.83002918e-01 - 3.92807294e-01 -1.91830301e-02 -7.69616324e-02 -3.14634851e-01 -2.33953762e-02 -2.93735098e-02 - 2.26416924e+00 3.02825162e-01 -1.05733259e-01 1.21240901e-01 -9.89002286e-03 -4.12343578e-02 - -9.20422560e-02 -3.82618437e-01 -8.78853635e-02 2.28135770e-02 -4.37649468e-02 -2.09195274e-01 - 1.50466367e-02 -3.49131417e-02 -1.25610573e-01 -1.96101650e-01 1.95711769e-02 -7.66969379e-02 - -4.70085222e-01 -2.24201687e-01 4.57125255e-01 2.74497309e-02 3.30086601e-02 3.02825162e-01 - 2.06576968e+00 3.40251911e-01 -3.14993633e-02 6.21783525e-02 9.87617873e-02 3.18364998e-01 - 5.39706282e-01 1.03444338e-01 -4.07170235e-02 -2.70661856e-01 6.21072104e-02 -1.83219256e-02 - -1.28863490e-01 -1.00471591e-03 2.24558957e-01 -5.34584506e-02 6.67403369e-02 -1.42412780e-01 - 5.21985815e-01 -5.72184336e-01 2.52264246e-01 7.91829015e-03 -1.05733259e-01 3.40251911e-01 - -8.53117379e-01 2.07158983e-01 -1.31678616e-01 -3.35702404e-01 -4.42556733e-01 -1.09366461e+00 - -1.90391346e-02 1.70392560e-01 4.82309376e-01 4.53921680e-01 4.71108828e-03 -2.30352410e-03 - 5.11994676e-02 1.02538910e-01 -5.65270345e-02 -4.20139930e-02 8.66970933e-03 -8.16033294e-02 - 2.48575301e-01 1.62953161e-01 2.78231936e-02 1.21240901e-01 -3.14993633e-02 2.07158983e-01 - 9.32647363e-01 -1.07576511e-02 -2.91947949e-02 -3.14958024e-02 1.96293189e-01 7.49540951e-02 - 8.84269909e-02 1.94186183e-01 3.75282153e-01 4.71677901e-03 4.31349825e-02 -6.12568379e-02 - -1.22832429e-01 5.44860904e-02 4.49127331e-02 -4.46464286e-02 6.44049862e-02 -6.34432974e-02 - 3.47485631e-02 -3.57932496e-02 -9.89002286e-03 6.21783525e-02 -1.31678616e-01 -1.07576511e-02 - 2.45482838e+00 -9.70421303e-02 -1.17589370e-01 -1.55741908e-01 -3.08046058e-02 -1.93818873e-01 - 7.49083880e-02 7.67291521e-02 -1.31762368e-01 4.12789539e-02 4.21152823e-02 -2.58528719e-01 - -2.40023990e-01 -3.01464445e-01 -4.73539656e-02 2.40800483e-01 -1.13625395e-01 1.25139207e-01 - 9.74834800e-03 -4.12343578e-02 9.87617873e-02 -3.35702404e-01 -2.91947949e-02 -9.70421303e-02 - 2.23408330e+00 -3.00411324e-01 -4.00917139e-01 -8.44826003e-02 6.85175949e-02 -3.49076902e-02 - 2.02359643e-01 4.09475364e-02 -3.39239660e-02 1.16576059e-01 -1.39561982e-01 7.61057430e-02 - 2.40210913e-01 -4.30999603e-01 2.44261809e-01 -3.33175047e-01 2.55561956e-02 1.32482382e-02 - -9.20422560e-02 3.18364998e-01 -4.42556733e-01 -3.14958024e-02 -1.17589370e-01 -3.00411324e-01 - 2.09720426e+00 -5.14102784e-01 -8.90011899e-02 9.25869978e-02 2.64278795e-01 2.02339288e-02 - 4.30138516e-02 1.19988640e-01 -2.79010532e-02 -1.34585031e-01 2.17217063e-01 1.62894422e-01 - 2.26474234e-01 4.41068047e-01 -1.07975761e+00 2.06575092e-01 -4.25617904e-02 -3.82618437e-01 - 5.39706282e-01 -1.09366461e+00 1.96293189e-01 -1.55741908e-01 -4.00917139e-01 -5.14102784e-01 - -1.70549181e+00 1.06890459e-01 6.48395657e-02 2.55626981e-01 -7.05142835e-03 -6.52750829e-03 - -2.62232291e-02 1.97400693e-03 1.66491876e-01 -6.12915685e-02 -3.83218137e-02 6.82878309e-02 - 1.50531270e-03 -1.36939378e-02 7.81936184e-02 -1.19113287e-02 -8.78853635e-02 1.03444338e-01 - -1.90391346e-02 7.49540951e-02 -3.08046058e-02 -8.44826003e-02 -8.90011899e-02 1.06890459e-01 - 7.63241563e-01 -2.08258108e-02 -8.28144449e-02 4.08521934e-03 4.97774980e-02 1.97467121e-01 - -8.61689966e-03 -8.85521131e-02 3.26336608e-02 1.96753831e-02 -3.51712925e-02 -3.03301439e-03 - 6.92996341e-02 6.09841771e-03 -2.15042800e-01 2.28135770e-02 -4.07170235e-02 1.70392560e-01 - 8.84269909e-02 -1.93818873e-01 6.85175949e-02 9.25869978e-02 6.48395657e-02 -2.08258108e-02 - -4.74768823e-01 -4.18800128e-02 -2.57988231e-02 1.33369284e-01 1.11451453e-02 6.70184175e-03 - 1.52852492e-02 1.49187733e-01 7.90528504e-03 -9.52436820e-03 2.42311440e-02 4.65693698e-01 - 1.77838932e-01 1.64767651e-02 -4.37649468e-02 -2.70661856e-01 4.82309376e-01 1.94186183e-01 - 7.49083880e-02 -3.49076902e-02 2.64278795e-01 2.55626981e-01 -8.28144449e-02 -4.18800128e-02 - -6.25253768e-01 1.17220819e-03 1.11479519e-02 1.74097194e-01 -1.61909460e-03 -1.81049264e-01 - 7.25135236e-02 2.44669930e-02 9.44835226e-02 -1.58895514e-03 -4.87107239e-01 -3.83774181e-01 - -2.49406909e-02 -2.09195274e-01 6.21072104e-02 4.53921680e-01 3.75282153e-01 7.67291521e-02 - 2.02359643e-01 2.02339288e-02 -7.05142835e-03 4.08521934e-03 -2.57988231e-02 1.17220819e-03 - -7.15138160e-01 6.69499498e-03 -1.64611138e-03 1.99230425e-01 1.55738906e-02 2.42083274e-02 - 9.09657799e-02 1.74574611e-02 3.66026282e-01 -6.51964644e-03 1.66830601e-02 -1.41883945e-01 - 1.50466367e-02 -1.83219256e-02 4.71108828e-03 4.71677901e-03 -1.31762368e-01 4.09475364e-02 - 4.30138516e-02 -6.52750829e-03 4.97774980e-02 1.33369284e-01 1.11479519e-02 6.69499498e-03 - 8.75538128e-01 -2.72119238e-02 -1.63950542e-02 6.35931764e-03 -2.27284124e-02 -4.41425269e-03 - 4.04264505e-03 -1.07176564e-02 -7.19175506e-03 4.06237997e-02 1.47258242e-02 -3.49131417e-02 - -1.28863490e-01 -2.30352410e-03 4.31349825e-02 4.12789539e-02 -3.39239660e-02 1.19988640e-01 - -2.62232291e-02 1.97467121e-01 1.11451453e-02 1.74097194e-01 -1.64611138e-03 -2.72119238e-02 - 7.76366120e-01 3.07599587e-03 5.68900637e-02 -2.18237129e-02 -1.06890265e-02 1.34071159e-03 - 1.61948811e-03 -4.52287980e-02 6.06539730e-02 -1.75059826e-02 -1.25610573e-01 -1.00471591e-03 - 5.11994676e-02 -6.12568379e-02 4.21152823e-02 1.16576059e-01 -2.79010532e-02 1.97400693e-03 - -8.61689966e-03 6.70184175e-03 -1.61909460e-03 1.99230425e-01 -1.63950542e-02 3.07599587e-03 - 7.16371266e-01 -7.86277031e-03 -1.07285502e-02 -2.99845032e-02 -7.61778157e-03 -1.22878854e-01 - 1.10813024e-01 -1.23947605e-01 -8.47667718e-02 -1.96101650e-01 2.24558957e-01 1.02538910e-01 - -1.22832429e-01 -2.58528719e-01 -1.39561982e-01 -1.34585031e-01 1.66491876e-01 -8.85521131e-02 - 1.52852492e-02 -1.81049264e-01 1.55738906e-02 6.35931764e-03 5.68900637e-02 -7.86277031e-03 - 3.19891456e+00 1.69988370e-02 7.27737784e-03 -6.44291741e-02 -1.42881909e-02 -3.76437594e-02 - 3.89192709e-02 -2.83002918e-01 1.95711769e-02 -5.34584506e-02 -5.65270345e-02 5.44860904e-02 - -2.40023990e-01 7.61057430e-02 2.17217063e-01 -6.12915685e-02 3.26336608e-02 1.49187733e-01 - 7.25135236e-02 2.42083274e-02 -2.27284124e-02 -2.18237129e-02 -1.07285502e-02 1.69988370e-02 - 3.25920245e+00 -1.39442716e-02 -1.21347611e-02 -4.50278047e-02 9.06402772e-04 1.23675296e-02 - 3.92807294e-01 -7.66969379e-02 6.67403369e-02 -4.20139930e-02 4.49127331e-02 -3.01464445e-01 - 2.40210913e-01 1.62894422e-01 -3.83218137e-02 1.96753831e-02 7.90528504e-03 2.44669930e-02 - 9.09657799e-02 -4.41425269e-03 -1.06890265e-02 -2.99845032e-02 7.27737784e-03 -1.39442716e-02 - 3.19660717e+00 1.79839764e-02 -9.14134117e-02 1.79320238e-02 -4.91257564e-02 -1.91830301e-02 - -4.70085222e-01 -1.42412780e-01 8.66970933e-03 -4.46464286e-02 -4.73539656e-02 -4.30999603e-01 - 2.26474234e-01 6.82878309e-02 -3.51712925e-02 -9.52436820e-03 9.44835226e-02 1.74574611e-02 - 4.04264505e-03 1.34071159e-03 -7.61778157e-03 -6.44291741e-02 -1.21347611e-02 1.79839764e-02 - 3.12536899e+00 -1.50940944e-02 9.15211632e-02 -6.21130683e-02 -7.69616324e-02 -2.24201687e-01 - 5.21985815e-01 -8.16033294e-02 6.44049862e-02 2.40800483e-01 2.44261809e-01 4.41068047e-01 - 1.50531270e-03 -3.03301439e-03 2.42311440e-02 -1.58895514e-03 3.66026282e-01 -1.07176564e-02 - 1.61948811e-03 -1.22878854e-01 -1.42881909e-02 -4.50278047e-02 -9.14134117e-02 -1.50940944e-02 - 2.85906938e+00 + -8.42139155e-01 2.13560034e-01 -3.36017752e-02 -3.14637538e-01 4.57132629e-01 -5.72207207e-01 + 2.48586053e-01 -6.34452217e-02 -1.13629750e-01 -3.33182894e-01 -1.07978532e+00 -1.36777085e-02 + 6.93017165e-02 4.65704588e-01 -4.87114137e-01 -6.52190122e-03 -7.20142433e-03 -4.52266180e-02 + 1.10813482e-01 -3.76440291e-02 9.07445474e-04 1.79302594e-02 9.15248270e-02 2.13560034e-01 + 9.37556625e-01 -3.14859738e-03 -2.33944649e-02 2.74497854e-02 2.52274446e-01 1.62951301e-01 + 3.47490289e-02 1.25140359e-01 2.55578573e-02 2.06586080e-01 7.81894789e-02 6.09754178e-03 + 1.77835346e-01 -3.83773754e-01 1.66832411e-02 4.06247956e-02 6.06532453e-02 -1.23949950e-01 + 3.89203892e-02 1.23690092e-02 -4.91272483e-02 -6.21097039e-02 -3.36017752e-02 -3.14859738e-03 + 2.49597768e+00 -2.93720157e-02 3.30094209e-02 7.91811322e-03 2.78233152e-02 -3.57942723e-02 + 9.74883418e-03 1.32477604e-02 -4.25620698e-02 -1.19111441e-02 -2.15049909e-01 1.64782213e-02 + -2.49399882e-02 -1.41882654e-01 1.47251090e-02 -1.75065720e-02 -8.47667037e-02 -2.83000976e-01 + 3.92803600e-01 -1.91836366e-02 -7.69608232e-02 -3.14637538e-01 -2.33944649e-02 -2.93720157e-02 + 2.26416689e+00 3.02826901e-01 -1.05737310e-01 1.21242080e-01 -9.88998976e-03 -4.12344643e-02 + -9.20444134e-02 -3.82620899e-01 -8.78804812e-02 2.28152263e-02 -4.37649932e-02 -2.09197960e-01 + 1.50452608e-02 -3.49150675e-02 -1.25615308e-01 -1.96101395e-01 1.95706801e-02 -7.66958153e-02 + -4.70084967e-01 -2.24200986e-01 4.57132629e-01 2.74497854e-02 3.30094209e-02 3.02826901e-01 + 2.06576527e+00 3.40260290e-01 -3.15011221e-02 6.21790020e-02 9.87640217e-02 3.18364644e-01 + 5.39709703e-01 1.03433962e-01 -4.07168025e-02 -2.70666422e-01 6.21131763e-02 -1.83208681e-02 + -1.28861800e-01 -9.97111502e-04 2.24557281e-01 -5.34574154e-02 6.67403613e-02 -1.42410377e-01 + 5.21984012e-01 -5.72207207e-01 2.52274446e-01 7.91811322e-03 -1.05737310e-01 3.40260290e-01 + -8.53146210e-01 2.07169977e-01 -1.31680199e-01 -3.35705598e-01 -4.42564160e-01 -1.09369205e+00 + -1.90237047e-02 1.70395478e-01 4.82318957e-01 4.53926155e-01 4.70850939e-03 -2.31333706e-03 + 5.11988670e-02 1.02538583e-01 -5.65273102e-02 -4.20147425e-02 8.66949293e-03 -8.16065045e-02 + 2.48586053e-01 1.62951301e-01 2.78233152e-02 1.21242080e-01 -3.15011221e-02 2.07169977e-01 + 9.32647542e-01 -1.07574752e-02 -2.91940267e-02 -3.14960053e-02 1.96304474e-01 7.49496232e-02 + 8.84258573e-02 1.94181929e-01 3.75281737e-01 4.71707157e-03 4.31360828e-02 -6.12567491e-02 + -1.22835461e-01 5.44868338e-02 4.49125975e-02 -4.46476715e-02 6.44017790e-02 -6.34452217e-02 + 3.47490289e-02 -3.57942723e-02 -9.88998976e-03 6.21790020e-02 -1.31680199e-01 -1.07574752e-02 + 2.45482352e+00 -9.70412253e-02 -1.17589486e-01 -1.55743124e-01 -3.08025885e-02 -1.93825453e-01 + 7.49106047e-02 7.67307015e-02 -1.31761359e-01 4.12779989e-02 4.21168905e-02 -2.58527314e-01 + -2.40022698e-01 -3.01461726e-01 -4.73538577e-02 2.40799101e-01 -1.13629750e-01 1.25140359e-01 + 9.74883418e-03 -4.12344643e-02 9.87640217e-02 -3.35705598e-01 -2.91940267e-02 -9.70412253e-02 + 2.23408269e+00 -3.00413688e-01 -4.00920592e-01 -8.44788438e-02 6.85198141e-02 -3.49069246e-02 + 2.02361081e-01 4.09472837e-02 -3.39255784e-02 1.16580342e-01 -1.39562172e-01 7.61051735e-02 + 2.40209948e-01 -4.30999789e-01 2.44261212e-01 -3.33182894e-01 2.55578573e-02 1.32477604e-02 + -9.20444134e-02 3.18364644e-01 -4.42564160e-01 -3.14960053e-02 -1.17589486e-01 -3.00413688e-01 + 2.09720395e+00 -5.14106005e-01 -8.89909509e-02 9.25885432e-02 2.64280216e-01 2.02380936e-02 + 4.30137100e-02 1.19986101e-01 -2.78950157e-02 -1.34583694e-01 2.17216619e-01 1.62892970e-01 + 2.26476757e-01 4.41065742e-01 -1.07978532e+00 2.06586080e-01 -4.25620698e-02 -3.82620899e-01 + 5.39709703e-01 -1.09369205e+00 1.96304474e-01 -1.55743124e-01 -4.00920592e-01 -5.14106005e-01 + -1.70551019e+00 1.06926692e-01 6.48377799e-02 2.55621504e-01 -7.05513855e-03 -6.53262001e-03 + -2.62420486e-02 1.97123270e-03 1.66492185e-01 -6.12884628e-02 -3.83233379e-02 6.83002495e-02 + 1.50430269e-03 -1.36777085e-02 7.81894789e-02 -1.19111441e-02 -8.78804812e-02 1.03433962e-01 + -1.90237047e-02 7.49496232e-02 -3.08025885e-02 -8.44788438e-02 -8.89909509e-02 1.06926692e-01 + 7.63260196e-01 -2.08318173e-02 -8.28365024e-02 4.08180540e-03 4.97740412e-02 1.97455595e-01 + -8.62176619e-03 -8.85539175e-02 3.26384466e-02 1.96738313e-02 -3.51561501e-02 -3.03468753e-03 + 6.93017165e-02 6.09754178e-03 -2.15049909e-01 2.28152263e-02 -4.07168025e-02 1.70395478e-01 + 8.84258573e-02 -1.93825453e-01 6.85198141e-02 9.25885432e-02 6.48377799e-02 -2.08318173e-02 + -4.74793119e-01 -4.18760705e-02 -2.57975469e-02 1.33365368e-01 1.11493932e-02 6.70242285e-03 + 1.52895334e-02 1.49196407e-01 7.90427517e-03 -9.52459135e-03 2.42301230e-02 4.65704588e-01 + 1.77835346e-01 1.64782213e-02 -4.37649932e-02 -2.70666422e-01 4.82318957e-01 1.94181929e-01 + 7.49106047e-02 -3.49069246e-02 2.64280216e-01 2.55621504e-01 -8.28365024e-02 -4.18760705e-02 + -6.25265173e-01 1.17555398e-03 1.11519951e-02 1.74107470e-01 -1.61803923e-03 -1.81048729e-01 + 7.25133275e-02 2.44662513e-02 9.44934869e-02 -1.58764559e-03 -4.87114137e-01 -3.83773754e-01 + -2.49399882e-02 -2.09197960e-01 6.21131763e-02 4.53926155e-01 3.75281737e-01 7.67307015e-02 + 2.02361081e-01 2.02380936e-02 -7.05513855e-03 4.08180540e-03 -2.57975469e-02 1.17555398e-03 + -7.15159558e-01 6.69608610e-03 -1.64306016e-03 1.99228345e-01 1.55736644e-02 2.42060313e-02 + 9.09648199e-02 1.74548264e-02 3.66021504e-01 -6.52190122e-03 1.66832411e-02 -1.41882654e-01 + 1.50452608e-02 -1.83208681e-02 4.70850939e-03 4.71707157e-03 -1.31761359e-01 4.09472837e-02 + 4.30137100e-02 -6.53262001e-03 4.97740412e-02 1.33365368e-01 1.11519951e-02 6.69608610e-03 + 8.75534128e-01 -2.72099926e-02 -1.63938737e-02 6.36002383e-03 -2.27278226e-02 -4.41418646e-03 + 4.04293009e-03 -1.07180747e-02 -7.20142433e-03 4.06247956e-02 1.47251090e-02 -3.49150675e-02 + -1.28861800e-01 -2.31333706e-03 4.31360828e-02 4.12779989e-02 -3.39255784e-02 1.19986101e-01 + -2.62420486e-02 1.97455595e-01 1.11493932e-02 1.74107470e-01 -1.64306016e-03 -2.72099926e-02 + 7.76367997e-01 3.07861368e-03 5.68914202e-02 -2.18240775e-02 -1.06891975e-02 1.34209847e-03 + 1.62068861e-03 -4.52266180e-02 6.06532453e-02 -1.75065720e-02 -1.25615308e-01 -9.97111502e-04 + 5.11988670e-02 -6.12567491e-02 4.21168905e-02 1.16580342e-01 -2.78950157e-02 1.97123270e-03 + -8.62176619e-03 6.70242285e-03 -1.61803923e-03 1.99228345e-01 -1.63938737e-02 3.07861368e-03 + 7.16371604e-01 -7.86312674e-03 -1.07288681e-02 -2.99860183e-02 -7.61682447e-03 -1.22884411e-01 + 1.10813482e-01 -1.23949950e-01 -8.47667037e-02 -1.96101395e-01 2.24557281e-01 1.02538583e-01 + -1.22835461e-01 -2.58527314e-01 -1.39562172e-01 -1.34583694e-01 1.66492185e-01 -8.85539175e-02 + 1.52895334e-02 -1.81048729e-01 1.55736644e-02 6.36002383e-03 5.68914202e-02 -7.86312674e-03 + 3.19890829e+00 1.69980721e-02 7.27564024e-03 -6.44290037e-02 -1.42883257e-02 -3.76440291e-02 + 3.89203892e-02 -2.83000976e-01 1.95706801e-02 -5.34574154e-02 -5.65273102e-02 5.44868338e-02 + -2.40022698e-01 7.61051735e-02 2.17216619e-01 -6.12884628e-02 3.26384466e-02 1.49196407e-01 + 7.25133275e-02 2.42060313e-02 -2.27278226e-02 -2.18240775e-02 -1.07288681e-02 1.69980721e-02 + 3.25919261e+00 -1.39433221e-02 -1.21431782e-02 -4.50289801e-02 9.07445474e-04 1.23690092e-02 + 3.92803600e-01 -7.66958153e-02 6.67403613e-02 -4.20147425e-02 4.49125975e-02 -3.01461726e-01 + 2.40209948e-01 1.62892970e-01 -3.83233379e-02 1.96738313e-02 7.90427517e-03 2.44662513e-02 + 9.09648199e-02 -4.41418646e-03 -1.06891975e-02 -2.99860183e-02 7.27564024e-03 -1.39433221e-02 + 3.19659161e+00 1.79856549e-02 -9.14133918e-02 1.79302594e-02 -4.91272483e-02 -1.91836366e-02 + -4.70084967e-01 -1.42410377e-01 8.66949293e-03 -4.46476715e-02 -4.73538577e-02 -4.30999789e-01 + 2.26476757e-01 6.83002495e-02 -3.51561501e-02 -9.52459135e-03 9.44934869e-02 1.74548264e-02 + 4.04293009e-03 1.34209847e-03 -7.61682447e-03 -6.44290037e-02 -1.21431782e-02 1.79856549e-02 + 3.12533121e+00 -1.50953896e-02 9.15248270e-02 -6.21097039e-02 -7.69608232e-02 -2.24200986e-01 + 5.21984012e-01 -8.16065045e-02 6.44017790e-02 2.40799101e-01 2.44261212e-01 4.41065742e-01 + 1.50430269e-03 -3.03468753e-03 2.42301230e-02 -1.58764559e-03 3.66021504e-01 -1.07180747e-02 + 1.62068861e-03 -1.22884411e-01 -1.42883257e-02 -4.50289801e-02 -9.14133918e-02 -1.50953896e-02 + 2.85905327e+00 # CSR column indices 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 diff --git a/tests/09_DeePKS/24_NO_KP_deepks_vdelta_r_2/result.ref b/tests/09_DeePKS/24_NO_KP_deepks_vdelta_r_2/result.ref index 3fce0adcd52..ed3453dc99d 100644 --- a/tests/09_DeePKS/24_NO_KP_deepks_vdelta_r_2/result.ref +++ b/tests/09_DeePKS/24_NO_KP_deepks_vdelta_r_2/result.ref @@ -1,11 +1,11 @@ -etotref -466.043171161868 -etotperatomref -155.3477237206 -deepks_desc 2.319019 -deepks_dm_eig 10.787022245391766 -deepks_e_label 17.12676450564565 -deepks_edelta 0.09815855485768665 +etotref -466.0446462495309 +etotperatomref -155.3482154165 +deepks_desc 2.332665 +deepks_dm_eig 10.834969589334799 +deepks_e_label 17.12681871409798 +deepks_edelta 0.098212748390754 deepks_hr_label_pass 0 deepks_vdelta_r_pass 0 -deepks_phialpha_r 73.40481582340394 +deepks_phialpha_r 73.70574448733286 deepks_gevdm 54.0 totaltimeref 1.81 diff --git a/tests/09_DeePKS/25_NO_GO_deepks_out_freq_elec/result.ref b/tests/09_DeePKS/25_NO_GO_deepks_out_freq_elec/result.ref index 4707e8c8148..1b48dfe1786 100644 --- a/tests/09_DeePKS/25_NO_GO_deepks_out_freq_elec/result.ref +++ b/tests/09_DeePKS/25_NO_GO_deepks_out_freq_elec/result.ref @@ -1,27 +1,27 @@ -etotref -466.0484517111885907 +etotref -466.0484517111886476 etotperatomref -155.3494839037 totalforceref 3.432943 totalstressref 7.674750 -deepks_e_label 17.126958562184335 +deepks_e_label 17.12695856218434 deepks_edelta 0.0 -deepks_h_label 49.12707696738566 +deepks_h_label 49.127076967385634 deepks_vdelta 0.0 -deepks_vdp 176.08561725742982 -deepks_f_label 0.06676003678176294 +deepks_vdp 177.0065806122239 +deepks_f_label 0.06676003678174351 deepks_fdelta 0.0 -deepks_s_label 0.06851710382835817 +deepks_s_label 0.0685171038282496 deepks_sdelta 0.0 -deepks_fpre 19.69171134871589 -deepks_spre 19.372132511297153 -deepks_e_label_elec 85.389836665688162 -deepks_edelta_elec .49279432475411510 -deepks_h_label_elec 246.793639290695066 -deepks_vdelta_elec 3.4234699193308799 -deepks_vdp_elec 881.06539843219689 -deepks_f_label_elec .06676003678176294 -deepks_fdelta_elec .017979102769780632 -deepks_s_label_elec .06851710382835817 -deepks_sdelta_elec .013725178909672755 -deepks_overlap 61.931587180384426 -deepks_overlap_elec 309.657935901922130 +deepks_fpre 19.76435178091281 +deepks_spre 19.443248212581167 +deepks_e_label_elec 85.389836665688163 +deepks_edelta_elec .49279432475412221 +deepks_h_label_elec 246.793639290695026 +deepks_vdelta_elec 3.4234699193308712 +deepks_vdp_elec 885.47604183814043 +deepks_f_label_elec .06676003678174351 +deepks_fdelta_elec .017979102769784493 +deepks_s_label_elec .0685171038282496 +deepks_sdelta_elec .013725178909575014 +deepks_overlap 61.93158718038445 +deepks_overlap_elec 309.65793590192225 totaltimeref 3.76 diff --git a/tests/09_DeePKS/26_NO_KP_deepks_out_freq_elec/result.ref b/tests/09_DeePKS/26_NO_KP_deepks_out_freq_elec/result.ref index 996128b56d6..18126c5c76c 100644 --- a/tests/09_DeePKS/26_NO_KP_deepks_out_freq_elec/result.ref +++ b/tests/09_DeePKS/26_NO_KP_deepks_out_freq_elec/result.ref @@ -1,27 +1,27 @@ -etotref -466.0484517111889318 +etotref -466.0484517111883065 etotperatomref -155.3494839037 totalforceref 3.432943 totalstressref 7.674750 -deepks_e_label 17.12695856218435 +deepks_e_label 17.126958562184324 deepks_edelta 0.0 -deepks_h_label 49.127076967385676 +deepks_h_label 49.12707696738563 deepks_vdelta 0.0 -deepks_vdp 176.0856172574296 -deepks_f_label 0.0667600367817765 +deepks_vdp 177.00658061222367 +deepks_f_label 0.06676003678175266 deepks_fdelta 0.0 -deepks_s_label 0.06851710382837811 +deepks_s_label 0.0685171038282289 deepks_sdelta 0.0 -deepks_fpre 19.691711348715746 -deepks_spre 19.372132511297018 -deepks_e_label_elec 85.389836665688179 -deepks_edelta_elec .49279432475412220 -deepks_h_label_elec 246.793639290695098 -deepks_vdelta_elec 3.4234699193308906 -deepks_vdp_elec 881.06539843219701 -deepks_f_label_elec .0667600367817765 -deepks_fdelta_elec .017979102769778977 -deepks_s_label_elec .06851710382837811 -deepks_sdelta_elec .013725178909649378 -deepks_overlap 61.931587180384426 -deepks_overlap_elec 309.657935901922130 +deepks_fpre 19.76435178091281 +deepks_spre 19.443248212581175 +deepks_e_label_elec 85.389836665688150 +deepks_edelta_elec .49279432475415063 +deepks_h_label_elec 246.79363929069505 +deepks_vdelta_elec 3.4234699193308710 +deepks_vdp_elec 885.47604183814019 +deepks_f_label_elec .06676003678175266 +deepks_fdelta_elec .017979102769786905 +deepks_s_label_elec .0685171038282289 +deepks_sdelta_elec .013725178909613792 +deepks_overlap 61.93158718038445 +deepks_overlap_elec 309.65793590192225 totaltimeref 3.52 diff --git a/tests/09_DeePKS/27_NO_GO_deepks_out_2/result.ref b/tests/09_DeePKS/27_NO_GO_deepks_out_2/result.ref index 4c52cc2942a..60eb49e9969 100644 --- a/tests/09_DeePKS/27_NO_GO_deepks_out_2/result.ref +++ b/tests/09_DeePKS/27_NO_GO_deepks_out_2/result.ref @@ -1,13 +1,13 @@ -etotref -412.2285165857048810 +etotref -412.2285165857047673 etotperatomref -137.4095055286 totalforceref 917.747803 totalstressref 809.033483 deepks_atom 78.52659416697861 deepks_box 45.0 -deepks_energy -15.149113135750362 -deepks_force 6.661338147750939e-16 -deepks_stress 4.843095283864029 -deepks_orbital 0.4597234159266953 -deepks_hamiltonian -1.054436591545361 -deepks_overlap 31.931879086232488 +deepks_energy -15.149113135750358 +deepks_force -2.220446049250313e-16 +deepks_stress 4.843095283863953 +deepks_orbital 0.4597234159266912 +deepks_hamiltonian -1.0544365915456124 +deepks_overlap 31.9318790862325 totaltimeref 0.83 diff --git a/tests/09_DeePKS/28_NO_KP_deepks_out_2/result.ref b/tests/09_DeePKS/28_NO_KP_deepks_out_2/result.ref index d83df119684..12923ac5ce7 100644 --- a/tests/09_DeePKS/28_NO_KP_deepks_out_2/result.ref +++ b/tests/09_DeePKS/28_NO_KP_deepks_out_2/result.ref @@ -1,13 +1,13 @@ -etotref -412.2285165857047673 +etotref -412.2285165857051652 etotperatomref -137.4095055286 totalforceref 917.747803 totalstressref 809.033483 deepks_atom 78.52659416697861 deepks_box 45.0 -deepks_energy -15.149113135750358 -deepks_force 0.0 -deepks_stress 4.84309528386401 -deepks_orbital 0.9194468318534011 -deepks_hamiltonian (-2.1088731830911867+0j) +deepks_energy -15.149113135750373 +deepks_force -4.440892098500626e-16 +deepks_stress 4.843095283863974 +deepks_orbital 0.9194468318533884 +deepks_hamiltonian (-2.1088731830910374+0j) deepks_overlap (63.86375817246498+0j) totaltimeref 0.79 diff --git a/tests/09_DeePKS/29_NO_GO_deepks_scf_nspin2/result.ref b/tests/09_DeePKS/29_NO_GO_deepks_scf_nspin2/result.ref index 21bfb6d4a41..7775a2f8441 100644 --- a/tests/09_DeePKS/29_NO_GO_deepks_scf_nspin2/result.ref +++ b/tests/09_DeePKS/29_NO_GO_deepks_scf_nspin2/result.ref @@ -1,7 +1,7 @@ -etotref -47.1202591348382853 -etotperatomref -9.4240518270 -totalforceref 1512.567633 -totalstressref 594.856569 -deepks_desc 7.310751 -deepks_dm_eig 31.477251302098573 +etotref -47.1201051224160921 +etotperatomref -9.4240210245 +totalforceref 1512.567898 +totalstressref 594.856718 +deepks_desc 7.328055 +deepks_dm_eig 31.592062678635983 totaltimeref 5.69 diff --git a/tests/09_DeePKS/30_NO_KP_deepks_scf_nspin2/result.ref b/tests/09_DeePKS/30_NO_KP_deepks_scf_nspin2/result.ref index 3326c3a07a9..cb160396c0e 100644 --- a/tests/09_DeePKS/30_NO_KP_deepks_scf_nspin2/result.ref +++ b/tests/09_DeePKS/30_NO_KP_deepks_scf_nspin2/result.ref @@ -1,7 +1,7 @@ -etotref -455.8915396166352139 -etotperatomref -151.9638465389 -totalforceref 28.633572 -totalstressref 651.237311 -deepks_desc 2.173539 -deepks_dm_eig 12.023629818086746 +etotref -455.8914607599059536 +etotperatomref -151.9638202533 +totalforceref 28.633656 +totalstressref 651.238802 +deepks_desc 2.186595 +deepks_dm_eig 12.075752808873862 totaltimeref 2.80 diff --git a/tests/09_DeePKS/31_NO_GO_deepks_bandgap_nspin2/result.ref b/tests/09_DeePKS/31_NO_GO_deepks_bandgap_nspin2/result.ref index 1706c5c9d9b..5f4b8534ca2 100644 --- a/tests/09_DeePKS/31_NO_GO_deepks_bandgap_nspin2/result.ref +++ b/tests/09_DeePKS/31_NO_GO_deepks_bandgap_nspin2/result.ref @@ -1,18 +1,18 @@ -etotref -47.1202591336836605 -etotperatomref -9.4240518267 -totalforceref 1512.567631 -totalstressref 594.856569 -deepks_desc 7.310751 -deepks_dm_eig 31.477251301681157 -deepks_e_label 1.7316369631930555 -deepks_edelta 0.001382689937213355 -deepks_o_label 1.6494261075960732 -deepks_odelta 0.0006502451785370678 -deepks_oprec -12.94781242717467 -deepks_f_label 29.414734973926272 -deepks_fdelta 0.000884781727152761 -deepks_s_label 15.943259296616286 -deepks_sdelta 0.0004366517141523793 -deepks_fpre 113.57368130652188 -deepks_spre 46.835304309900394 +etotref -47.1201051206186321 +etotperatomref -9.4240210241 +totalforceref 1512.567899 +totalstressref 594.856718 +deepks_desc 7.328055 +deepks_dm_eig 31.59206267882036 +deepks_e_label 1.7316313033193385 +deepks_edelta 0.0013897006435761305 +deepks_o_label 1.6494234289053944 +deepks_odelta 0.0006540456452280852 +deepks_oprec -12.986609549988898 +deepks_f_label 29.414740163345705 +deepks_fdelta 0.0008893236721398082 +deepks_s_label 15.943262246149107 +deepks_sdelta 0.0004399536440073612 +deepks_fpre 114.0572877555868 +deepks_spre 47.05755215769894 totaltimeref 8.83 diff --git a/tests/09_DeePKS/Model_ProjOrb/2au_20Ry_jle.orb b/tests/09_DeePKS/Model_ProjOrb/2au_20Ry_jle.orb index 6fecaa8b684..49e75060a62 100644 --- a/tests/09_DeePKS/Model_ProjOrb/2au_20Ry_jle.orb +++ b/tests/09_DeePKS/Model_ProjOrb/2au_20Ry_jle.orb @@ -8,7 +8,7 @@ Number of Dorbitals--> 2 --------------------------------------------------------------------------- SUMMARY END -Mesh 205 +Mesh 201 dr 0.01 Type L N 0 0 0 @@ -62,8 +62,7 @@ dr 0.01 6.345247331791e-02 5.791188607588e-02 5.241540711817e-02 4.696361790712e-02 4.155709094895e-02 3.619638971392e-02 3.088206855820e-02 2.561467264749e-02 2.039473788254e-02 1.522279082639e-02 1.009934863353e-02 5.024918980770e-03 -8.824636488425e-14 -4.974919786756e-03 -9.899361531700e-03 -1.477285612199e-02 --1.959494423991e-02 +8.824636488425e-14 Type L N 0 0 1 1.000000000000e+00 9.998355147105e-01 9.993421562398e-01 9.985202167122e-01 @@ -116,8 +115,7 @@ dr 0.01 -6.232855556732e-02 -5.704953906849e-02 -5.177008647810e-02 -4.649509277994e-02 -4.122940087424e-02 -3.597779810401e-02 -3.074501284474e-02 -2.553571116011e-02 -2.035449352599e-02 -1.520589162508e-02 -1.009436521457e-02 -5.024299068919e-03 --2.180811153812e-14 4.974306043314e-03 9.894476794432e-03 1.475645640459e-02 -1.955627809356e-02 +-2.180811153812e-14 Type L N 0 1 0 0.000000000000e+00 7.488637748270e-03 1.497500757073e-02 2.245684235920e-02 @@ -170,8 +168,7 @@ dr 0.01 6.163241347987e-02 5.629489953858e-02 5.098844044591e-02 4.571475520896e-02 4.047554347042e-02 3.527248491362e-02 3.010723867693e-02 2.498144277778e-02 1.989671354647e-02 1.485464507002e-02 9.856808646282e-03 4.904752248416e-03 -8.084377910810e-14 -4.855948338613e-03 -9.661617874115e-03 -1.441555907126e-02 --1.911634823371e-02 +8.084377910810e-14 Type L N 0 1 1 0.000000000000e+00 1.287349883354e-02 2.573547475531e-02 3.857441713205e-02 @@ -224,8 +221,7 @@ dr 0.01 -6.113827004858e-02 -5.605889221235e-02 -5.095291481399e-02 -4.582759735266e-02 -4.069015817980e-02 -3.554776565875e-02 -3.040752943992e-02 -2.527649186198e-02 -2.016161948939e-02 -1.506979479638e-02 -1.000780800721e-02 -4.982349102379e-03 --6.437579797176e-15 4.932773078295e-03 9.809627048423e-03 1.462434920303e-02 -1.937086424077e-02 +-6.437579797176e-15 Type L N 0 2 0 0.000000000000e+00 5.535915211195e-05 2.213972080154e-04 4.979959858820e-04 @@ -278,8 +274,7 @@ dr 0.01 5.992574581769e-02 5.478191562228e-02 4.965613429040e-02 4.455121891443e-02 3.946996773718e-02 3.441515831428e-02 2.938954569414e-02 2.439586061649e-02 1.943680773090e-02 1.451506383641e-02 9.633276143556e-03 4.794060559853e-03 -4.131818525851e-15 -4.746357278055e-03 -9.442499310155e-03 -1.408595203483e-02 --1.867428087307e-02 +4.131818525851e-15 Type L N 0 2 1 0.000000000000e+00 1.378450216078e-04 5.511357836611e-04 1.239139794773e-03 @@ -332,5 +327,4 @@ dr 0.01 -5.983213508908e-02 -5.496252350283e-02 -5.004030907345e-02 -4.507498543086e-02 -4.007604502571e-02 -3.505296252697e-02 -3.001517833094e-02 -2.497208221092e-02 -1.993299713613e-02 -1.490716328841e-02 -9.903722304457e-03 -4.931701771028e-03 -4.773444701199e-14 4.882628890872e-03 9.707589564902e-03 1.446645969794e-02 -1.915100382853e-02 +4.773444701199e-14 diff --git a/tests/09_DeePKS/Model_ProjOrb/5au_100Ry_jle.orb b/tests/09_DeePKS/Model_ProjOrb/5au_100Ry_jle.orb index d6305545834..fb521353fc1 100644 --- a/tests/09_DeePKS/Model_ProjOrb/5au_100Ry_jle.orb +++ b/tests/09_DeePKS/Model_ProjOrb/5au_100Ry_jle.orb @@ -8,7 +8,7 @@ Number of Dorbitals--> 15 --------------------------------------------------------------------------- SUMMARY END -Mesh 505 +Mesh 501 dr 0.01 Type L N 0 0 0 @@ -137,8 +137,7 @@ dr 0.01 2.456687181780e-02 2.247698254089e-02 2.039473788244e-02 1.832017136277e-02 1.625331626136e-02 1.419420561609e-02 1.214287222257e-02 1.009934863343e-02 8.063667157607e-03 6.035859859702e-03 4.015958559278e-03 2.003994830204e-03 --1.013879326236e-14 -1.995994850862e-03 -3.983958889503e-03 -5.963861531376e-03 --7.935672440840e-03 +-1.013879326236e-14 Type L N 0 0 1 1.000000000000e+00 9.999736812627e-01 9.998947275446e-01 9.997631463261e-01 @@ -266,8 +265,7 @@ dr 0.01 -2.449707488472e-02 -2.242331888809e-02 -2.035449352599e-02 -1.829088748688e-02 -1.623278761765e-02 -1.418047889210e-02 -1.213424437967e-02 -1.009436521457e-02 -8.061120565135e-03 -6.034787603600e-03 -4.015641476104e-03 -2.003955273093e-03 --2.152539556643e-14 1.995955451601e-03 3.983644332825e-03 5.962802065542e-03 -7.933166270408e-03 +-2.152539556643e-14 Type L N 0 0 2 1.000000000000e+00 9.999407834256e-01 9.997631463261e-01 9.994671265693e-01 @@ -395,8 +393,7 @@ dr 0.01 2.438101106288e-02 2.233405029550e-02 2.028752548256e-02 1.824214343873e-02 1.619860778282e-02 1.415761871821e-02 1.211987281517e-02 1.008606279506e-02 8.056877316584e-03 6.033000763990e-03 4.015113037444e-03 2.003889345532e-03 --1.032727057682e-14 -1.995889787287e-03 -3.983120104895e-03 -5.961036540185e-03 --7.928990375071e-03 +-1.032727057682e-14 Type L N 0 0 3 1.000000000000e+00 9.998947275446e-01 9.995789500740e-01 9.990527872577e-01 @@ -524,8 +521,7 @@ dr 0.01 -2.421907582573e-02 -2.220943239473e-02 -2.019399226493e-02 -1.817403268640e-02 -1.615082854861e-02 -1.412565161815e-02 -1.209976978111e-02 -1.007444629064e-02 -8.050939020041e-03 -6.030499721883e-03 -4.014373293476e-03 -2.003797049193e-03 --5.693301152038e-15 1.995797859365e-03 3.982386255269e-03 5.958565331551e-03 -7.923146337172e-03 +-5.693301152038e-15 Type L N 0 0 4 1.000000000000e+00 9.998355147105e-01 9.993421562398e-01 9.985202167122e-01 @@ -653,8 +649,7 @@ dr 0.01 2.401182058739e-02 2.204982184854e-02 2.007411516496e-02 1.808668578607e-02 1.608952229237e-02 1.408461467356e-02 1.207395241269e-02 1.005952257821e-02 8.043307925574e-03 6.027285010325e-03 4.013422314206e-03 2.003678386183e-03 --1.025187965103e-14 -1.995679670091e-03 -3.981442853556e-03 -5.955388966484e-03 --7.915636371220e-03 +-1.025187965103e-14 Type L N 0 0 5 1.000000000000e+00 9.997631463261e-01 9.990527872577e-01 9.978695284498e-01 @@ -782,8 +777,7 @@ dr 0.01 -2.375995046650e-02 -2.185567513544e-02 -1.992817763036e-02 -1.798027008433e-02 -1.601478184682e-02 -1.403455547315e-02 -1.204244271123e-02 -1.004130049137e-02 -8.033986924550e-03 -6.023357314587e-03 -4.012260189790e-03 -2.003533359371e-03 --4.159363472394e-16 1.995535222207e-03 3.980289989074e-03 5.951508121966e-03 -7.906463322573e-03 +-4.159363472394e-16 Type L N 0 0 6 1.000000000000e+00 9.996776241054e-01 9.987108705420e-01 9.971008611549e-01 @@ -911,8 +905,7 @@ dr 0.01 2.346432142744e-02 2.162754699403e-02 1.975652446611e-02 1.785498933607e-02 1.592672033243e-02 1.397553204673e-02 1.200526752157e-02 1.001979081396e-02 8.022979548101e-03 6.018717471768e-03 4.010887030297e-03 2.003361972163e-03 -7.955028925523e-15 -1.995364519164e-03 -3.978927771076e-03 -5.946923625171e-03 --7.895630666370e-03 +7.955028925523e-15 Type L N 0 0 7 1.000000000000e+00 9.995789500740e-01 9.983164384844e-01 9.962143786442e-01 @@ -1040,8 +1033,7 @@ dr 0.01 -2.312593681252e-02 -2.136608853394e-02 -1.955956086377e-02 -1.771108323979e-02 -1.582547095354e-02 -1.390761278521e-02 -1.196245850501e-02 -9.995006272536e-03 -8.010289965636e-03 -6.013366470687e-03 -4.009302965798e-03 -2.003164228603e-03 -2.505462026846e-15 1.995167565020e-03 3.977356328626e-03 5.941636453149e-03 -7.883142505869e-03 +2.505462026846e-15 Type L N 0 0 8 1.000000000000e+00 9.994671265693e-01 9.978695284498e-01 9.952102698246e-01 @@ -1169,8 +1161,7 @@ dr 0.01 2.274594327994e-02 2.107204501974e-02 1.933775126123e-02 1.754882689100e-02 1.571118675834e-02 1.383087634620e-02 1.191405210716e-02 9.966961527460e-03 7.995922982996e-03 6.007305451661e-03 4.007508146388e-03 2.002940133409e-03 -3.934179550439e-15 -1.994944364406e-03 -3.975575810553e-03 -5.935647732548e-03 --7.869003570559e-03 +3.934179550439e-15 Type L N 0 0 9 1.000000000000e+00 9.993421562398e-01 9.973701827725e-01 9.940887486459e-01 @@ -1298,8 +1289,7 @@ dr 0.01 -2.232562616553e-02 -2.074625333616e-02 -1.909161803650e-02 -1.736853015519e-02 -1.558404036300e-02 -1.374541154538e-02 -1.186008952090e-02 -9.935673162456e-03 -7.979884040168e-03 -6.000535706108e-03 -4.005502742054e-03 -2.002689691859e-03 -3.919041885274e-15 1.994694922638e-03 3.973586385552e-03 5.928958739442e-03 -7.853219214141e-03 +3.919041885274e-15 Type L N 0 0 10 1.000000000000e+00 9.992040420456e-01 9.968184487513e-01 9.928500540460e-01 @@ -1427,8 +1417,7 @@ dr 0.01 2.186640428887e-02 2.038963914440e-02 1.882174003968e-02 1.717053696202e-02 1.544422364095e-02 1.365131723411e-02 1.180061664471e-02 9.901159673042e-03 7.962179208961e-03 5.993058676336e-03 4.003286942778e-03 2.002412909912e-03 -1.375457220839e-15 -1.994419245599e-03 -3.971388242036e-03 -5.921570898882e-03 --7.835795411991e-03 +1.375457220839e-15 Type L N 0 0 11 1.000000000000e+00 9.990527872577e-01 9.962143786442e-01 9.914944498910e-01 @@ -1556,8 +1545,7 @@ dr 0.01 -2.136982422652e-02 -2.000321373937e-02 -1.852875096731e-02 -1.695522452231e-02 -1.529194737738e-02 -1.354870216296e-02 -1.173568403608e-02 -9.863441453406e-03 -7.942815190153e-03 -5.984875955071e-03 -4.000860958405e-03 -2.002109794099e-03 -5.049905772016e-15 1.994117339841e-03 3.968981588229e-03 5.913485784643e-03 -7.816738758573e-03 +5.049905772016e-15 Type L N 0 0 12 1.000000000000e+00 9.988883954587e-01 9.955580296623e-01 9.900222249072e-01 @@ -1685,8 +1673,7 @@ dr 0.01 2.083755407784e-02 1.958807062042e-02 1.821333758465e-02 1.672300247024e-02 1.512744089037e-02 1.343768483219e-02 1.166534686055e-02 9.822540782381e-03 7.921799310825e-03 5.975989285412e-03 3.998225018986e-03 2.001780351885e-03 -2.644001626269e-13 -1.993789212229e-03 -3.966366651781e-03 -5.904705118476e-03 --7.796056464125e-03 +2.644001626269e-13 Type L N 0 0 13 1.000000000000e+00 9.987108705420e-01 9.948494639636e-01 9.884336926089e-01 @@ -1814,8 +1801,7 @@ dr 0.01 -2.027137674971e-02 -1.914538178644e-02 -1.787623779965e-02 -1.647431193107e-02 -1.495095161745e-02 -1.331839332726e-02 -1.158966483462e-02 -9.778481806477e-03 -7.899139519730e-03 -5.966400559028e-03 -3.995379373369e-03 -2.001424590286e-03 --2.152539556643e-14 1.993434871320e-03 3.963543681109e-03 5.895230771007e-03 -7.773756352710e-03 +-2.152539556643e-14 Type L N 0 0 14 1.000000000000e+00 9.985202167122e-01 9.940887486458e-01 9.867291912182e-01 @@ -1943,8 +1929,7 @@ dr 0.01 1.967318279271e-02 1.867639377285e-02 1.751823859854e-02 1.620962452121e-02 1.476274467300e-02 1.319096514451e-02 1.150870216745e-02 9.731290525124e-03 7.874844386014e-03 5.956111818036e-03 3.992324291564e-03 2.001042518273e-03 --1.886645055161e-13 -1.993054324962e-03 -3.960512942997e-03 -5.885064758937e-03 --7.749846856425e-03 +-1.886645055161e-13 Type L N 0 1 0 0.000000000000e+00 2.995582111965e-03 5.991019065657e-03 8.986165711250e-03 @@ -2072,8 +2057,7 @@ dr 0.01 2.396116026342e-02 2.192557471253e-02 1.989671354638e-02 1.787467835625e-02 1.585957015002e-02 1.385148934659e-02 1.185053577044e-02 9.856808646186e-03 7.870406593203e-03 5.891427620278e-03 3.919969120313e-03 1.956127865075e-03 --1.408345110688e-14 -1.948318961039e-03 -3.888734140708e-03 -5.821151303427e-03 --7.745476860320e-03 +-1.408345110688e-14 Type L N 0 1 1 0.000000000000e+00 5.150044948526e-03 1.029935226563e-02 1.544718444568e-02 @@ -2201,8 +2185,7 @@ dr 0.01 -2.425200266879e-02 -2.220518615602e-02 -2.016161948940e-02 -1.812174148494e-02 -1.608598859649e-02 -1.405479483329e-02 -1.202859167830e-02 -1.000780800722e-02 -7.992870008194e-03 -5.984201102318e-03 -3.982221864865e-03 -1.987349947289e-03 --1.442165030639e-14 1.979416403980e-03 3.950490844757e-03 5.912818130196e-03 -7.865996369929e-03 +-1.442165030639e-14 Type L N 0 1 2 0.000000000000e+00 7.269068712506e-03 1.453606320339e-02 2.179890995557e-02 @@ -2330,8 +2313,7 @@ dr 0.01 2.421363576995e-02 2.219032297122e-02 2.016492205911e-02 1.813836836527e-02 1.611159414016e-02 1.408552815255e-02 1.206109529177e-02 1.003921617300e-02 8.020806745739e-03 6.006777905537e-03 3.998035109289e-03 1.995477994108e-03 -6.891726204681e-15 -1.987512003478e-03 -3.966178086568e-03 -5.935125624292e-03 --7.893489657142e-03 +6.891726204681e-15 Type L N 0 1 3 0.000000000000e+00 9.376720467836e-03 1.874898859483e-02 2.811235455688e-02 @@ -2459,8 +2441,7 @@ dr 0.01 -2.406977729631e-02 -2.208550655561e-02 -2.009207687409e-02 -1.809106601706e-02 -1.608405132881e-02 -1.407260854060e-02 -1.205831058423e-02 -1.004272641190e-02 -8.027419823403e-03 -6.013948301368e-03 -4.003861855453e-03 -1.998701876285e-03 -8.264796375373e-15 1.990723015878e-03 3.971958404245e-03 5.942210487410e-03 -7.899997762216e-03 +8.264796375373e-15 Type L N 0 1 4 0.000000000000e+00 1.147914173472e-02 2.295011417459e-02 3.440475494588e-02 @@ -2588,8 +2569,7 @@ dr 0.01 2.386061527051e-02 2.192733107853e-02 1.997616590429e-02 1.800946900584e-02 1.602959827280e-02 1.403891747973e-02 1.203979354307e-02 1.003459378494e-02 8.025683206630e-03 6.015421775062e-03 4.006161725177e-03 2.000244881226e-03 --2.952728479378e-15 -1.992259861100e-03 -3.974239948189e-03 -5.943666384454e-03 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4.386553738079e-02 6.565541579291e-02 @@ -3233,8 +3209,7 @@ dr 0.01 -2.209958766674e-02 -2.056923256101e-02 -1.895614711856e-02 -1.726763237121e-02 -1.551128482001e-02 -1.369496257399e-02 -1.182675050071e-02 -9.914924542104e-03 -7.967915351586e-03 -5.994271411032e-03 -4.002621787772e-03 -2.001638692586e-03 --1.970516489783e-15 1.993648108324e-03 3.970728217452e-03 5.922768312426e-03 -7.841437815587e-03 +-1.970516489783e-15 Type L N 0 1 10 0.000000000000e+00 2.405453761486e-02 4.803386797463e-02 7.186306374706e-02 @@ -3362,8 +3337,7 @@ dr 0.01 2.162324871967e-02 2.019922591684e-02 1.867614549062e-02 1.706230555915e-02 1.536644030434e-02 1.359767308400e-02 1.176546772374e-02 9.879578246665e-03 7.949997306208e-03 5.986903592707e-03 4.000608488819e-03 2.001502251543e-03 --1.873372956749e-15 -1.993512211962e-03 -3.968730960776e-03 -5.915488381213e-03 --7.823804187171e-03 +-1.873372956749e-15 Type L N 0 1 11 0.000000000000e+00 2.614684075992e-02 5.219708169449e-02 7.805454784100e-02 @@ 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1.399103858915e-02 1.198319361471e-02 9.976491426460e-03 7.972077201349e-03 5.971090672902e-03 3.974665512743e-03 1.983928717291e-03 -1.234110183083e-15 -1.976008810552e-03 -3.942994366416e-03 -5.899862389520e-03 --7.845528254148e-03 +1.234110183083e-15 Type L N 0 2 3 0.000000000000e+00 6.418302702126e-05 2.566791456205e-04 5.773295023568e-04 @@ -4394,8 +4361,7 @@ dr 0.01 -2.388992798493e-02 -2.193369755457e-02 -1.996492768991e-02 -1.798549333285e-02 -1.599727207215e-02 -1.400214242199e-02 -1.200198210543e-02 -9.998666344515e-03 -7.994066158406e-03 -5.990046671126e-03 -3.988465430378e-03 -1.991170738925e-03 -1.498114183637e-15 1.983221921809e-03 3.956684322754e-03 5.918592263822e-03 -7.867168154911e-03 +1.498114183637e-15 Type L N 0 2 4 0.000000000000e+00 9.313205999322e-05 3.724167220720e-04 8.375195616380e-04 @@ -4523,8 +4489,7 @@ dr 0.01 2.368574050609e-02 2.178322128970e-02 1.985864469654e-02 1.791471750120e-02 1.595416209711e-02 1.397971277628e-02 1.199411200664e-02 1.000010671185e-02 8.000444558553e-03 5.997870256019e-03 3.995121873069e-03 1.994927177091e-03 --5.739287204362e-15 -1.986963364162e-03 -3.963287725164e-03 -5.926322521633e-03 --7.873445300436e-03 +-5.739287204362e-15 Type L N 0 2 5 0.000000000000e+00 1.273404406708e-04 5.091532748141e-04 1.144813371206e-03 @@ -4652,8 +4617,7 @@ dr 0.01 -2.341836205432e-02 -2.158099599494e-02 -1.971053271207e-02 -1.781060817036e-02 -1.588489891792e-02 -1.393711510310e-02 -1.197099345537e-02 -9.990290243073e-03 -7.998774221405e-03 -6.000219583494e-03 -3.998398927605e-03 -1.997076253392e-03 --4.024394944827e-15 1.989103861261e-03 3.966538667207e-03 5.928643823507e-03 -7.871801473808e-03 +-4.024394944827e-15 Type L N 0 2 6 0.000000000000e+00 1.668075986329e-04 6.668726449825e-04 1.499122632070e-03 @@ -4781,8 +4745,7 @@ dr 0.01 2.309804748840e-02 2.133613583610e-02 1.952867483397e-02 1.768030104700e-02 1.579573305709e-02 1.387975959377e-02 1.193722753903e-02 9.973029835917e-03 7.992093330830e-03 5.999366579127e-03 3.999807644053e-03 1.998371918614e-03 --5.881531371055e-15 -1.990394354165e-03 -3.967936158583e-03 -5.927800993613e-03 --7.865226630759e-03 +-5.881531371055e-15 Type L N 0 2 7 0.000000000000e+00 2.115324750899e-04 8.455545877977e-04 1.900341920688e-03 @@ -4910,8 +4873,7 @@ dr 0.01 -2.273026096644e-02 -2.105333549099e-02 -1.931711843803e-02 -1.752728924834e-02 -1.568967218955e-02 -1.381021763134e-02 -1.189498300090e-02 -9.950113479136e-03 -7.981822498467e-03 -5.996372103347e-03 -4.000053235136e-03 -1.999166002691e-03 --4.215179716678e-15 1.991185268211e-03 3.968179792623e-03 5.924842237451e-03 -7.855118832032e-03 +-4.215179716678e-15 Type L N 0 2 8 0.000000000000e+00 2.615136997338e-04 1.045175492381e-03 2.348350333891e-03 @@ -5039,8 +5001,7 @@ dr 0.01 2.231852807899e-02 2.073548097419e-02 1.907824481156e-02 1.735355218043e-02 1.556836991800e-02 1.372987125304e-02 1.184540726215e-02 9.922477751471e-03 7.968701677880e-03 5.991787225526e-03 3.999501654150e-03 1.999641036246e-03 -1.937158118173e-15 -1.991658405420e-03 -3.967632606678e-03 -5.920312050828e-03 --7.842206285216e-03 +1.937158118173e-15 Type L N 0 2 9 0.000000000000e+00 3.167496620323e-04 1.265708661757e-03 2.843012149085e-03 @@ -5168,8 +5129,7 @@ dr 0.01 -2.186552595064e-02 -2.038464876582e-02 -1.881367671460e-02 -1.716037129567e-02 -1.543284973482e-02 -1.363954548307e-02 -1.178916738894e-02 -9.890657741150e-03 -7.953149382214e-03 -5.985922097182e-03 -3.998358484323e-03 -1.999899516171e-03 --5.755672442125e-16 1.991915853486e-03 3.966498545809e-03 5.914516885485e-03 -7.826900859945e-03 +-5.755672442125e-16 Type L N 0 2 10 0.000000000000e+00 3.772385413957e-04 1.507124438344e-03 3.384177137189e-03 @@ -5297,8 +5257,7 @@ dr 0.01 2.137355297354e-02 2.000253761936e-02 1.852467135921e-02 1.694868373276e-02 1.528381908038e-02 1.353978274261e-02 1.172668489572e-02 9.854982346318e-03 7.935418617601e-03 5.978962668647e-03 3.996746594000e-03 2.000002655432e-03 -7.352238237452e-16 -1.992018581009e-03 -3.964899499314e-03 -5.907640473578e-03 --7.809451546130e-03 +7.352238237452e-16 Type L N 0 2 11 0.000000000000e+00 4.429783215925e-04 1.769390264998e-03 3.971680737532e-03 @@ -5426,8 +5385,7 @@ dr 0.01 -2.084474934029e-02 -1.959067257934e-02 -1.821230683654e-02 -1.671925049925e-02 -1.512181891765e-02 -1.343097364395e-02 -1.165824770506e-02 -9.815667414926e-03 -7.915671253512e-03 -5.971026356592e-03 -3.994743174124e-03 -1.999988864728e-03 --2.796604016872e-15 1.992004845352e-03 3.962912043060e-03 5.899798831132e-03 -7.790017643725e-03 +-2.796604016872e-15 Type L N 0 2 12 0.000000000000e+00 5.139667976543e-04 2.052470719749e-03 4.605344174022e-03 @@ -5555,8 +5513,7 @@ dr 0.01 2.028120681365e-02 1.915050783804e-02 1.787757686868e-02 1.647274237314e-02 1.494730034812e-02 1.331342409056e-02 1.158406762954e-02 9.772863580584e-03 7.894016223628e-03 5.962190639144e-03 3.992398763675e-03 1.999883246193e-03 -3.366574219606e-14 -1.991899648386e-03 -3.960586313265e-03 -5.891068511996e-03 --7.768706357150e-03 +3.366574219606e-14 Type L N 0 2 13 0.000000000000e+00 5.902015810709e-04 2.356327536529e-03 5.284974544796e-03 @@ -5684,8 +5641,7 @@ dr 0.01 -1.968502510624e-02 -1.868348090294e-02 -1.752144148284e-02 -1.620978627120e-02 -1.476066618890e-02 -1.318739179529e-02 -1.150431170028e-02 -9.726682350220e-03 -7.870530363908e-03 -5.952508655184e-03 -3.989747628580e-03 -1.999702772377e-03 -2.443189855651e-14 1.991719895140e-03 3.957956303047e-03 5.881502021391e-03 -7.745593302892e-03 +2.443189855651e-14 Type L N 0 2 14 0.000000000000e+00 6.716801014383e-04 2.680919619823e-03 6.010364900568e-03 @@ -5813,5 +5769,4 @@ dr 0.01 1.905834073421e-02 1.819104172108e-02 1.714485505402e-02 1.593099134323e-02 1.456229459401e-02 1.305310713371e-02 1.141912010206e-02 9.677211055811e-03 7.845270360747e-03 5.942018149966e-03 3.986813713968e-03 1.999459256681e-03 -5.731404907568e-14 -1.991477351402e-03 -3.955045766289e-03 -5.871136653877e-03 --7.720734267088e-03 +5.731404907568e-14 diff --git a/tests/09_DeePKS/Model_ProjOrb/6au_50Ry_jle.orb b/tests/09_DeePKS/Model_ProjOrb/6au_50Ry_jle.orb index abbf2b6dc8e..54157d7e1e8 100644 --- a/tests/09_DeePKS/Model_ProjOrb/6au_50Ry_jle.orb +++ b/tests/09_DeePKS/Model_ProjOrb/6au_50Ry_jle.orb @@ -8,7 +8,7 @@ Number of Dorbitals--> 13 --------------------------------------------------------------------------- SUMMARY END -Mesh 605 +Mesh 601 dr 0.01 Type L N 0 0 0 @@ -162,8 +162,7 @@ dr 0.01 2.039473788245e-02 1.866539783001e-02 1.694140909324e-02 1.522279082631e-02 1.350956206664e-02 1.180174173465e-02 1.009934863345e-02 8.402401448598e-03 6.710918747811e-03 5.024918980690e-03 3.344420478453e-03 1.669441453672e-03 -7.672312953838e-15 -1.663885908054e-03 -3.322198415458e-03 -4.974919786836e-03 --6.622032406765e-03 +7.672312953838e-15 Type L N 0 0 1 1.000000000000e+00 9.999817230550e-01 9.999268934227e-01 9.998355147105e-01 @@ -316,8 +315,7 @@ dr 0.01 -2.035449352594e-02 -1.863444717740e-02 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2.960554632854e-02 4.436446700681e-02 @@ -3242,8 +3222,7 @@ dr 0.01 -1.944340696505e-02 -1.793011821868e-02 -1.638671238317e-02 -1.481631630111e-02 -1.322209907433e-02 -1.160726574782e-02 -9.975050944547e-03 -8.328712463620e-03 -6.671524854327e-03 -5.006772978614e-03 -3.337745574486e-03 -1.667728832823e-03 --5.395180400398e-15 1.662178981316e-03 3.315567781108e-03 4.956953928423e-03 -6.583158983546e-03 +-5.395180400398e-15 Type L N 0 1 8 0.000000000000e+00 1.655791103063e-02 3.309130092512e-02 4.957569177821e-02 @@ -3396,8 +3375,7 @@ dr 0.01 1.921218961681e-02 1.775181552949e-02 1.625275339036e-02 1.471881039172e-02 1.315386627900e-02 1.156186363765e-02 9.946798059158e-03 8.312708210192e-03 6.663665829604e-03 5.003765677650e-03 3.337115462101e-03 1.667825765779e-03 -3.234571482622e-15 -1.662275591703e-03 -3.314941855525e-03 -4.953976550982e-03 --6.575404052716e-03 +3.234571482622e-15 Type L N 0 1 9 0.000000000000e+00 1.830358174210e-02 3.657403808490e-02 5.477831499715e-02 @@ -3550,8 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