diff --git a/src/EXTRA-COMPUTE/compute_born_matrix.cpp b/src/EXTRA-COMPUTE/compute_born_matrix.cpp index a1b30fc421..d5bc5e1235 100644 --- a/src/EXTRA-COMPUTE/compute_born_matrix.cpp +++ b/src/EXTRA-COMPUTE/compute_born_matrix.cpp @@ -419,9 +419,9 @@ void ComputeBornMatrix::compute_vector() MPI_Allreduce(values_local, values_global, nvalues, MPI_DOUBLE, MPI_SUM, world); - // convert to pressure units - // As discussed, it might be better to keep it as energy units. - // but this is to be defined + // // convert to pressure units + // // As discussed, it might be better to keep it as energy units. + // // but this is to be defined // double nktv2p = force->nktv2p; // double inv_volume = 1.0 / (domain->xprd * domain->yprd * domain->zprd); @@ -726,23 +726,33 @@ void ComputeBornMatrix::virial_addon() values_global[0] += 2.0*sigv[0]; values_global[1] += 2.0*sigv[1]; values_global[2] += 2.0*sigv[2]; - values_global[3] += 0.5*(sigv[1]+sigv[2]); - values_global[4] += 0.5*(sigv[0]+sigv[2]); - values_global[5] += 0.5*(sigv[0]+sigv[1]); + // values_global[3] += 0.5*(sigv[1]+sigv[2]); + // values_global[4] += 0.5*(sigv[0]+sigv[2]); + // values_global[5] += 0.5*(sigv[0]+sigv[1]); + values_global[3] += sigv[2]; + values_global[4] += sigv[2]; + values_global[5] += sigv[1]; values_global[6] += 0.0; values_global[7] += 0.0; values_global[8] += 0.0; - values_global[9] += sigv[4]; - values_global[10] += sigv[3]; + // values_global[9] += sigv[4]; + values_global[9] += 2.0*sigv[4]; + // values_global[10] += sigv[3]; + values_global[10] += 2.0*sigv[3]; values_global[11] += 0.0; - values_global[12] += sigv[5]; + // values_global[12] += sigv[5]; + values_global[12] += 2.0*sigv[5]; values_global[13] += 0.0; - values_global[14] += sigv[3]; - values_global[15] += sigv[5]; - values_global[16] += sigv[4]; + // values_global[14] += sigv[3]; + values_global[14] += 0.0; + // values_global[15] += sigv[5]; + values_global[15] += 0.0; + // values_global[16] += sigv[4]; + values_global[16] += 0.0; values_global[17] += 0.0; values_global[18] += 0.0; - values_global[19] += sigv[4]; + // values_global[19] += sigv[4]; + values_global[19] += 0.0; values_global[20] += sigv[5]; // This loop is actually bogus.