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Hi! I am not quite sure I have understood the way the ASCII version of the covariance matrix (-ASCII option of g_covar) has been constructed... In my test system I have 3 atoms - this will give a 9X9 cov. matrix. In the help of g_covar the order the covar.dat file is: first row: x1x1 x1y1 x1z1 second row x1x2... I would guess: first row: x1x1 x1y1 x1z1 second row x1x2 x1y2 x1z2 third row x1x3 x1y3 x1z3 fourth row y1x1 y1y1 y1z1 So far so good, but in the fifth row I would expect y2x1 y2y1 y2z1 but the values do not match... As a matter of fact, I want to calculate the determinant of the covariance matrix. Best regards. Maki Yoshizawa
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