<!DOCTYPE html>
<html>
  <head>

    <meta http-equiv="content-type" content="text/html; charset=UTF-8">
  </head>
  <body>
    <p><font size="2">Source: Votca<br>
      </font></p>
    <p><font size="2">Version:</font><font size="1">  2024.2-1<br>
      </font></p>
    <p><font size="2">Severity: serious</font></p>
    <p><font size="2">Justification: ftbfs patch</font></p>
    <p><font size="2"><br>
      </font></p>
    <p><font size="2">Hi,</font></p>
    <p><font size="2">Following is the issue facing in ppc64
        architecture: <br>
      </font></p>
    <p><font size="2">248: ... ... 2024-12-14 7:35:38 Data was created
        with basis set
        def2-svp./xtp/src/tests/test_diabatization.cc(92): error: in
        "diabatization_test/ER_coupling_test": difference{0.0507502}
        between angle_ref{0.7063121313715891} and
        angle{0.74215761789034962} exceeds 0.0050000000000000001<br>
        248: ./xtp/src/tests/test_diabatization.cc(109): error: in
        "diabatization_test/ER_coupling_test": difference{0.000153252}
        between diabatic_H_ref(0, 0){0.22035608577958943} and
        diabatic_H(0, 0){0.22038985587328A536} exceeds 0.0001<br>
        248: ./xtp/src/tests/test_diabatization.cc(110): error: in
        "diabatization_test/ER_coupling_test": difference{0.00885654}
        between diabatic_H_ref(0, 1){0.00046877322591792892} and
        diabatic_H(0, 1){0.00047292493502743005} exceeds 0.001<br>
        248: ./xtp/src/tests/test_diabatization.cc(111): error: in
        "diabatization_test/ER_coupling_test": difference{0.00885654}
        between diabatic_H_ref(1, 0){0.00046877322591794279} and
        diabatic_H(1, 0){0.00047292493502744393} exceeds 0.001<br>
        248: ./xtp/src/tests/test_diabatization.cc(112): error: in
        "diabatization_test/ER_coupling_test": difference{0.000153172}
        between diabatic_H_ref(1, 1){0.22050562862974854} and
        diabatic_H(1, 1){0.22047185853605261} exceeds 0.0001<br>
        248: <br>
        248: ... ... 2024-12-14 7:35:39 Dipole Moment excited state 1
        0.0214404    -0.239573    -2.74726e-05<br>
      </font></p>
    <p><font size="2">I'll send my fix patch in the thread.</font></p>
    <p><font size="2">Thanks and regards, <br>
      </font></p>
    <p><font size="2">Aditi<br>
      </font></p>
  </body>
</html>