tx258/lammps-gran-kokkos
1
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

Add external field contribution to OPENMP QEq

Browse Source
This commit is contained in:
Stan Gerald Moore
2021-09-08 20:54:42 -06:00
parent 826c4e1cd7
commit 4f825db5ab
1 changed files with 10 additions and 0 deletions
Download Patch File Download Diff File Expand all files Collapse all files

10
src/OPENMP/fix_qeq_reaxff_omp.cpp
View File

@ -232,12 +232,17 @@ void FixQEqReaxFFOMP::compute_H()
void FixQEqReaxFFOMP::init_storage()
{
if (field_flag)
get_chi_field();
#if defined(_OPENMP)
#pragma omp parallel for schedule(static)
#endif
for (int i = 0; i < NN; i++) {
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;
b_prc[i] = 0;
b_prm[i] = 0;
@ -274,6 +279,9 @@ void FixQEqReaxFFOMP::pre_force(int /* vflag */)
if (n > n_cap*DANGER_ZONE || m_fill > m_cap*DANGER_ZONE)
reallocate_matrix();
if (field_flag)
get_chi_field();
init_matvec();
if (dual_enabled) {
@ -310,6 +318,8 @@ 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;
// Predictor Step