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Got a good match with some Born elements with P != 0

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This commit is contained in:
Aidan Thompson
2022-02-03 18:16:21 -07:00
parent 7cd9975e29
commit ea0b4f0f33
2 changed files with 76 additions and 8 deletions
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14
src/EXTRA-COMPUTE/compute_born_matrix.cpp
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@ -462,8 +462,7 @@ void ComputeBornMatrix::compute_pairs()
// Add contribution to Born tensor
pair->born_matrix(i, j, itype, jtype, rsq, factor_coul, factor_lj, dupair, du2pair);
// pair_pref = du2pair - dupair * rinv;
pair_pref = du2pair;
pair_pref = du2pair - dupair * rinv;
// See albemunu in compute_born_matrix.h for indices order.
@ -544,7 +543,7 @@ void ComputeBornMatrix::compute_numdiff()
update_virial();
// virial_addon();
virial_addon();
// restore original forces for owned and ghost atoms
@ -635,10 +634,10 @@ void ComputeBornMatrix::virial_addon()
int ijvgt = idir; // this is it.
double addon;
// extract the two indicies composing the voigt reprensentation
// extract the two indices composing the voigt reprensentation
id = voigt3VtoM[idir][0];
jd = voigt3VtoM[idir][1];
id = voigt3VtoM[ijvgt][0];
jd = voigt3VtoM[ijvgt][1];
int SHEAR = 0;
if( id != jd) SHEAR = 1;
@ -646,12 +645,11 @@ void ComputeBornMatrix::virial_addon()
for (int knvgt=ijvgt; knvgt < NDIR_VIRIAL; knvgt++) {
kd = voigt3VtoM[knvgt][0];
nd = voigt3VtoM[knvgt][1];
addon = kronecker[id][nd]*sigv[virialMtoV[jd][kd]] +
addon = kronecker[id][nd]*sigv[virialMtoV[jd][kd]] +
kronecker[id][kd]*sigv[virialMtoV[jd][nd]];
if(SHEAR)
addon += kronecker[jd][nd]*sigv[virialMtoV[id][kd]] +
kronecker[jd][kd]*sigv[virialMtoV[id][nd]];
// values_global[voigt6MtoV[ijvgt][knvgt]] += addon;
values_global[revalbe[ijvgt][knvgt]] += addon;
}
}