[Debichem-devel] Bug#1089858: Error: in "diabatization_test/ER_coupling_test

[Aditi Mishra]

Source: Votca

Version:  2024.2-1

Severity: serious

Justification: ftbfs patch


Hi,

Following is the issue facing in ppc64 architecture:

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
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
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
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
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
248:
248: ... ... 2024-12-14 7:35:39 Dipole Moment excited state 1 
0.0214404    -0.239573    -2.74726e-05

I'll send my fix patch in the thread.

Thanks and regards,

Aditi
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