diff --git a/jdftx/electronic/DumpBGW.cpp b/jdftx/electronic/DumpBGW.cpp index 38871f0b7..07fe680f6 100644 --- a/jdftx/electronic/DumpBGW.cpp +++ b/jdftx/electronic/DumpBGW.cpp @@ -134,8 +134,9 @@ void Dump::dumpBGW() std::vector > rots(ops.size()); std::vector > trans(ops.size()); for(size_t iSym=0; iSym rotInv = det(ops[iSym].rot) * adjugate(ops[iSym].rot); //since |det(rot)| = 1 + rots[iSym] = rotInv; //BGW uses inverse convention + trans[iSym] = (2*M_PI)*ops[iSym].a; //BGW used 2*pi times translation } hsize_t dimsRot[3] = { ops.size(), 3, 3 }; hsize_t dimsTrans[2] = { ops.size(), 3 };