ICODE-ADC/lammps
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must propagate and check born_matrix_enable flag

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Axel Kohlmeyer
2022-02-20 05:51:51 -05:00
parent bd48c49c2b
commit 60a6747c0e
1 changed files with 4 additions and 0 deletions
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src/pair_hybrid.cpp
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@ -391,6 +391,7 @@ void PairHybrid::flags()
// single_enable = 1 if all sub-styles are set
// respa_enable = 1 if all sub-styles are set
// manybody_flag = 1 if any sub-style is set
// born_matrix_enable = 1 if all sub-styles are set
// no_virial_fdotr_compute = 1 if any sub-style is set
// ghostneigh = 1 if any sub-style is set
// ewaldflag, pppmflag, msmflag, dipoleflag, dispersionflag, tip4pflag = 1
@ -401,11 +402,13 @@ void PairHybrid::flags()
compute_flag = 0;
respa_enable = 0;
restartinfo = 0;
born_matrix_enable = 0;
for (m = 0; m < nstyles; m++) {
if (styles[m]->single_enable) ++single_enable;
if (styles[m]->respa_enable) ++respa_enable;
if (styles[m]->restartinfo) ++restartinfo;
if (styles[m]->born_matrix_enable) ++born_matrix_enable;
if (styles[m]->manybody_flag) manybody_flag = 1;
if (styles[m]->no_virial_fdotr_compute) no_virial_fdotr_compute = 1;
if (styles[m]->ghostneigh) ghostneigh = 1;
@ -422,6 +425,7 @@ void PairHybrid::flags()
single_enable = (single_enable == nstyles) ? 1 : 0;
respa_enable = (respa_enable == nstyles) ? 1 : 0;
restartinfo = (restartinfo == nstyles) ? 1 : 0;
born_matrix_enable = (born_matrix_enable == nstyles) ? 1 : 0;
init_svector();
// set centroidstressflag for pair hybrid