From f483a90d8a5a60a843e71585248c2c2fad4f67e2 Mon Sep 17 00:00:00 2001
From: jtclemm <jtclemm@sandia.gov>
Date: Fri, 1 Nov 2024 15:04:30 -0600
Subject: [PATCH] Simplifying RHEO compute comm calls

---
 src/RHEO/compute_rheo_grad.cpp      |  6 ++----
 src/RHEO/compute_rheo_interface.cpp |  6 ++----
 src/RHEO/compute_rheo_kernel.cpp    |  5 +----
 src/RHEO/compute_rheo_kernel.h      |  2 +-
 src/RHEO/compute_rheo_surface.cpp   | 12 ++++--------
 5 files changed, 10 insertions(+), 21 deletions(-)

diff --git a/src/RHEO/compute_rheo_grad.cpp b/src/RHEO/compute_rheo_grad.cpp
index 63c77e3f3b..589f85e195 100644
--- a/src/RHEO/compute_rheo_grad.cpp
+++ b/src/RHEO/compute_rheo_grad.cpp
@@ -290,8 +290,7 @@ void ComputeRHEOGrad::compute_peratom()
 void ComputeRHEOGrad::forward_gradients()
 {
   comm_stage = COMMGRAD;
-  comm_forward = ncomm_grad;
-  comm->forward_comm(this);
+  comm->forward_comm(this, ncomm_grad);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -299,8 +298,7 @@ void ComputeRHEOGrad::forward_gradients()
 void ComputeRHEOGrad::forward_fields()
 {
   comm_stage = COMMFIELD;
-  comm_forward = ncomm_field;
-  comm->forward_comm(this);
+  comm->forward_comm(this, ncomm_field);
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/RHEO/compute_rheo_interface.cpp b/src/RHEO/compute_rheo_interface.cpp
index eec5659051..abfe6c2b0e 100644
--- a/src/RHEO/compute_rheo_interface.cpp
+++ b/src/RHEO/compute_rheo_interface.cpp
@@ -218,8 +218,7 @@ void ComputeRHEOInterface::compute_peratom()
   }
 
   comm_stage = 1;
-  comm_forward = 2;
-  comm->forward_comm(this);
+  comm->forward_comm(this, 2);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -369,9 +368,8 @@ void ComputeRHEOInterface::store_forces()
   }
 
   // Forward comm forces
-  comm_forward = 3;
   comm_stage = 0;
-  comm->forward_comm(this);
+  comm->forward_comm(this, 3);
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/RHEO/compute_rheo_kernel.cpp b/src/RHEO/compute_rheo_kernel.cpp
index d037894bd1..3a6629bfef 100644
--- a/src/RHEO/compute_rheo_kernel.cpp
+++ b/src/RHEO/compute_rheo_kernel.cpp
@@ -90,7 +90,6 @@ ComputeRHEOKernel::ComputeRHEOKernel(LAMMPS *lmp, int narg, char **arg) :
     comm_forward = ncor * Mdim;
   }
 
-  comm_forward_save = comm_forward;
   corrections_calculated = 0;
   lapack_error_flag = 0;
 }
@@ -778,7 +777,6 @@ void ComputeRHEOKernel::compute_peratom()
 
   // communicate calculated quantities
   comm_stage = 1;
-  comm_forward = comm_forward_save;
   comm->forward_comm(this);
 }
 
@@ -826,8 +824,7 @@ void ComputeRHEOKernel::compute_coordination()
 
   // communicate calculated quantities
   comm_stage = 0;
-  comm_forward = 1;
-  comm->forward_comm(this);
+  comm->forward_comm(this, 1);
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/RHEO/compute_rheo_kernel.h b/src/RHEO/compute_rheo_kernel.h
index 2f458d14c9..037e9e3683 100644
--- a/src/RHEO/compute_rheo_kernel.h
+++ b/src/RHEO/compute_rheo_kernel.h
@@ -52,7 +52,7 @@ class ComputeRHEOKernel : public Compute {
   class FixRHEO *fix_rheo;
 
  private:
-  int comm_stage, comm_forward_save;
+  int comm_stage;
   int interface_flag;
   int lapack_error_flag;
   std::unordered_set<tagint> lapack_error_tags;
diff --git a/src/RHEO/compute_rheo_surface.cpp b/src/RHEO/compute_rheo_surface.cpp
index db78f0a4ff..74193f28f5 100644
--- a/src/RHEO/compute_rheo_surface.cpp
+++ b/src/RHEO/compute_rheo_surface.cpp
@@ -199,10 +199,8 @@ void ComputeRHEOSurface::compute_peratom()
 
   // reverse gradC and divr, forward divr
   comm_stage = 0;
-  comm_reverse = dim * dim + 1;
-  comm_forward = 1;
-  if (newton) comm->reverse_comm(this);
-  comm->forward_comm(this);
+  if (newton) comm->reverse_comm(this, dim * dim + 1);
+  comm->forward_comm(this, 1);
 
   // calculate nsurface for local atoms
   // Note, this isn't forwarded to ghosts
@@ -299,10 +297,8 @@ void ComputeRHEOSurface::compute_peratom()
 
   // forward/reverse status and rsurface
   comm_stage = 1;
-  comm_reverse = 2;
-  comm_forward = 2;
-  if (newton) comm->reverse_comm(this);
-  comm->forward_comm(this);
+  if (newton) comm->reverse_comm(this, 2);
+  comm->forward_comm(this, 2);
 }
 
 /* ---------------------------------------------------------------------- */