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Fix electrode charge sync for split K-space #8

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Fix electrode charge sync for split K-space #8

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a3d101f
Fix electrode charge sync for split K-space
HanswithCMY Aug 28, 2026
7cc9012
Initialize split K-space charges before setup
HanswithCMY Aug 29, 2026
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19 changes: 13 additions & 6 deletions src/lmp/verlet_split_kspace.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -466,7 +466,8 @@ void VerletSplitKSpace::run(int n)
/* ----------------------------------------------------------------------
setup params for Rspace <-> Kspace communication
called initially and after every reneighbor
also communcicate atom charges from Rspace to KSpace since static
Per-step dynamic state (coordinates and charges) is synchronized by
r2k_comm() after PRE_FORCE.
------------------------------------------------------------------------- */

void VerletSplitKSpace::rk_setup()
Expand Down Expand Up @@ -512,9 +513,10 @@ void VerletSplitKSpace::rk_setup()
atom->nghost = 0;
}*/

// one-time scatter of Rspace atom charges to Kspace proc
int n;
n = atom->nlocal;
// Initialize K-space q before its first setup/thermo evaluation. This also
// provides a valid state after reneighboring; r2k_comm() refreshes it again
// after every subsequent PRE_FORCE charge update.
int n = atom->nlocal;
MPI_Scatterv(master ? atom->q : nullptr, qsize, qdisp, MPI_DOUBLE,
atom->q, n, MPI_DOUBLE, 0, block);

Expand Down Expand Up @@ -583,8 +585,8 @@ void VerletSplitKSpace::neigh_comm(int nflag,int n_pre_exchange,int n_pre_neighb
}

/* ----------------------------------------------------------------------
communicate Rspace atom coords to Kspace
also eflag,vflag and box bounds if needed
Synchronize current R-space electrostatic state to K-space.
Called after PRE_FORCE, so q includes charges updated by electrode fixes.
------------------------------------------------------------------------- */


Expand All @@ -596,6 +598,11 @@ void VerletSplitKSpace::r2k_comm()
MPI_Scatterv(master ? atom->x[0] : nullptr, xsize, xdisp, MPI_DOUBLE,
atom->x[0], n * 3, MPI_DOUBLE, 0, block);

// qsize/qdisp are per-K-space-partition atom counts/displacements.
// This q must correspond exactly to the coordinates transferred above.
MPI_Scatterv(master ? atom->q : nullptr, qsize, qdisp, MPI_DOUBLE,
atom->q, n, MPI_DOUBLE, 0, block);

if (domain->box_change && !master) force->kspace->setup();

}
Expand Down
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