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phychemlxd

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[交流] 【讨论】为什么转置会影响结果

碰到个奇怪的问题,想看看有没有虫友遇到过同样的问题。在下面的代码中,为什么最后delta不是zero矩阵?
xij = [0.774324930778  -0.225675069222  -0.225675069222  -0.225675069222;
  -0.354421082272   0.645578917728  -0.354421082272  -0.354421082272;
  -0.337516398531  -0.337516398531   0.662483601469  -0.337516398531;
  -0.082387449975  -0.082387449975  -0.082387449975   0.917612550025];

dphidx = [0.228098022        -0.012040132        -0.083662567        -0.230268542;
0.320334466        -0.010806293        -0.125210149        -0.318023853;
0.368707592        -0.005214556        -0.153341609        -0.359338535;
0.412414033        -0.007715887        -0.169026199        -0.404042629];
dphidx = dphidx';

dphidn_0 = dphidx * xij

xij = xij';
dphidx = dphidx';
dphidn_1 = xij * dphidx
delta = dphidn_0 - dphidn_1
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