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<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>
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