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<fix> when latName is 'triclinic', the autoset lattice vector is error. now it is fixed.
<range> source/module_cell/read_atoms
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source/module_cell/read_atoms.cpp

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -323,7 +323,7 @@ int UnitCell_pseudo::read_atom_species(std::ifstream &ifa, std::ofstream &ofs_ru
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latvec.e22 = bba * sinab;
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latvec.e23 = 0.0;
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latvec.e31 = cba * cosac;
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latvec.e32 = cba * (cosbc - cosac*cosab/sinab);
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latvec.e32 = cba * (cosbc - cosac*cosab) / sinab;
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term = 1.0 + 2.0 * cosab*cosac*cosbc - cosab*cosab - cosac*cosac - cosbc*cosbc;
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term = sqrt(term)/sinab;
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latvec.e33 = cba * term;

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