From 1c10c78684a1c0b50b78659d84cc73d7e5288050 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Thu, 11 Jan 2018 13:54:26 -0700
Subject: [PATCH] Add ghost option to npair_halffull

---
 src/npair_halffull_newtoff.cpp | 13 +++++++++++++
 src/npair_halffull_newtoff.h   | 10 ++++++++++
 src/npair_halffull_newton.cpp  | 11 +++++++++++
 src/npair_halffull_newton.h    | 10 ++++++++++
 4 files changed, 44 insertions(+)

diff --git a/src/npair_halffull_newtoff.cpp b/src/npair_halffull_newtoff.cpp
index bd7cc4dd59..da5f6d226c 100644
--- a/src/npair_halffull_newtoff.cpp
+++ b/src/npair_halffull_newtoff.cpp
@@ -32,6 +32,8 @@ NPairHalffullNewtoff::NPairHalffullNewtoff(LAMMPS *lmp) : NPair(lmp) {}
    pair stored once if i,j are both owned and i < j
    pair stored by me if j is ghost (also stored by proc owning j)
    works if full list is a skip list
+   works for owned (non-ghost) list, also for ghost list
+   if ghost, also store neighbors of ghost atoms & set inum,gnum correctly
 ------------------------------------------------------------------------- */
 
 void NPairHalffullNewtoff::build(NeighList *list)
@@ -39,6 +41,8 @@ void NPairHalffullNewtoff::build(NeighList *list)
   int i,j,ii,jj,n,jnum,joriginal;
   int *neighptr,*jlist;
 
+  int nlocal = atom->nlocal;
+
   int *ilist = list->ilist;
   int *numneigh = list->numneigh;
   int **firstneigh = list->firstneigh;
@@ -48,6 +52,7 @@ void NPairHalffullNewtoff::build(NeighList *list)
   int *numneigh_full = list->listfull->numneigh;
   int **firstneigh_full = list->listfull->firstneigh;
   int inum_full = list->listfull->inum;
+  if (list->ghost) inum_full += list->listfull->gnum;
 
   int inum = 0;
   ipage->reset();
@@ -79,4 +84,12 @@ void NPairHalffullNewtoff::build(NeighList *list)
   }
 
   list->inum = inum;
+  if (list->ghost) {
+    int num = 0;
+    for (i = 0; i < inum; i++)
+      if (ilist[i] < nlocal) num++;
+      else break;
+    list->inum = num;
+    list->gnum = inum - num;
+  }
 }
diff --git a/src/npair_halffull_newtoff.h b/src/npair_halffull_newtoff.h
index 24d439a331..c4f7d00a01 100644
--- a/src/npair_halffull_newtoff.h
+++ b/src/npair_halffull_newtoff.h
@@ -23,6 +23,16 @@ NPairStyle(halffull/newtoff/skip,
            NP_HALF_FULL | NP_NEWTOFF | NP_NSQ | NP_BIN | NP_MULTI | NP_HALF |
            NP_ORTHO | NP_TRI | NP_SKIP)
 
+NPairStyle(halffull/newtoff/ghost,
+           NPairHalffullNewtoff,
+           NP_HALF_FULL | NP_NEWTOFF | NP_NSQ | NP_BIN | NP_MULTI | NP_HALF |
+           NP_ORTHO | NP_TRI | NP_GHOST)
+
+NPairStyle(halffull/newtoff/skip/ghost,
+           NPairHalffullNewtoff,
+           NP_HALF_FULL | NP_NEWTOFF | NP_NSQ | NP_BIN | NP_MULTI | NP_HALF |
+           NP_ORTHO | NP_TRI | NP_SKIP | NP_GHOST)
+
 #else
 
 #ifndef LMP_NPAIR_HALFFULL_NEWTOFF_H
diff --git a/src/npair_halffull_newton.cpp b/src/npair_halffull_newton.cpp
index 371bbd33a8..d6de8a3766 100644
--- a/src/npair_halffull_newton.cpp
+++ b/src/npair_halffull_newton.cpp
@@ -32,6 +32,8 @@ NPairHalffullNewton::NPairHalffullNewton(LAMMPS *lmp) : NPair(lmp) {}
    pair stored once if i,j are both owned and i < j
    if j is ghost, only store if j coords are "above and to the right" of i
    works if full list is a skip list
+   works for owned (non-ghost) list, also for ghost list
+   if ghost, also store neighbors of ghost atoms & set inum,gnum correctly
 ------------------------------------------------------------------------- */
 
 void NPairHalffullNewton::build(NeighList *list)
@@ -52,6 +54,7 @@ void NPairHalffullNewton::build(NeighList *list)
   int *numneigh_full = list->listfull->numneigh;
   int **firstneigh_full = list->listfull->firstneigh;
   int inum_full = list->listfull->inum;
+  if (list->ghost) inum_full += list->listfull->gnum;
 
   int inum = 0;
   ipage->reset();
@@ -96,4 +99,12 @@ void NPairHalffullNewton::build(NeighList *list)
   }
 
   list->inum = inum;
+  if (list->ghost) {
+    int num = 0;
+    for (i = 0; i < inum; i++)
+      if (ilist[i] < nlocal) num++;
+      else break;
+    list->inum = num;
+    list->gnum = inum - num;
+  }
 }
diff --git a/src/npair_halffull_newton.h b/src/npair_halffull_newton.h
index 3d20d686c3..2d1ff3f604 100644
--- a/src/npair_halffull_newton.h
+++ b/src/npair_halffull_newton.h
@@ -23,6 +23,16 @@ NPairStyle(halffull/newton/skip,
            NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
            NP_ORTHO | NP_TRI | NP_SKIP)
 
+NPairStyle(halffull/newton/ghost,
+           NPairHalffullNewton,
+           NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
+           NP_ORTHO | NP_TRI | NP_GHOST)
+
+NPairStyle(halffull/newton/skip/ghost,
+           NPairHalffullNewton,
+           NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
+           NP_ORTHO | NP_TRI | NP_SKIP | NP_GHOST)
+
 #else
 
 #ifndef LMP_NPAIR_HALFFULL_NEWTON_H
-- 
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