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#941 Error in EQeq charges algorithm

2.0_alpha-beta
open
nobody
1
2014-08-19
2014-08-19
vargaslo
No

There seems to be an error in the EQeq charges algorithm. The original code:

unitcell = obuc->GetCellMatrix();
fourier = (2 * PI * unitcell.inverse()).transpose();

should be changed to:

unitcell = obuc->GetCellMatrix().transpose();
fourier = (2 * PI * unitcell.inverse());

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