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Modifications to virial addon contributions

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This commit is contained in:
Aidan Thompson
2022-02-10 19:55:23 -07:00
parent 4f36dad942
commit 397889e697
1 changed files with 23 additions and 13 deletions
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36
src/EXTRA-COMPUTE/compute_born_matrix.cpp
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@ -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.