Add external field contribution to OPENMP QEq

2021-09-09 08:30:57 -06:00
parent ccbd24352e
commit 70cbc5e364
1 changed files with 2 additions and 0 deletions
--- a/src/OPENMP/fix_qeq_reaxff_omp.cpp
+++ b/src/OPENMP/fix_qeq_reaxff_omp.cpp
@ -348,6 +348,8 @@ void FixQEqReaxFFOMP::init_matvec()
        /* init pre-conditioner for H and init solution vectors */
        Hdia_inv[i] = 1. / eta[atom->type[i]];
        b_s[i]      = -chi[atom->type[i]];
+        if (field_flag)
+          b_s[i] -= chi_field[i];
        b_t[i]      = -1.0;

        /* linear extrapolation for s & t from previous solutions */