From f0ed154f5ecdebc9ef3e21c5e168edeb6e611cce Mon Sep 17 00:00:00 2001
From: "Kurt A. O'Hearn" <ohearnk@msu.edu>
Date: Tue, 21 Nov 2017 09:31:16 -0500
Subject: [PATCH] sPuReMD: revert ACKS2 matrix changes.
---
sPuReMD/src/forces.c | 12 ++++++------
1 file changed, 6 insertions(+), 6 deletions(-)
diff --git a/sPuReMD/src/forces.c b/sPuReMD/src/forces.c
index 0d9ae400..34c78b79 100644
--- a/sPuReMD/src/forces.c
+++ b/sPuReMD/src/forces.c
@@ -488,11 +488,11 @@ static void Init_Charge_Matrix_Remaining_Entries( reax_system *system,
for ( i = 0; i < system->N; ++i )
{
H->j[*Htop] = i;
- H->val[*Htop] = -1.0;
+ H->val[*Htop] = 1.0;
*Htop = *Htop + 1;
H_sp->j[*H_sp_top] = i;
- H_sp->val[*H_sp_top] = -1.0;
+ H_sp->val[*H_sp_top] = 1.0;
*H_sp_top = *H_sp_top + 1;
}
@@ -510,11 +510,11 @@ static void Init_Charge_Matrix_Remaining_Entries( reax_system *system,
H_sp->start[system->N + i + 1] = *H_sp_top;
H->j[*Htop] = i;
- H->val[*Htop] = -1.0;
+ H->val[*Htop] = 1.0;
*Htop = *Htop + 1;
H_sp->j[*H_sp_top] = i;
- H_sp->val[*H_sp_top] = -1.0;
+ H_sp->val[*H_sp_top] = 1.0;
*H_sp_top = *H_sp_top + 1;
for ( pj = Start_Index(i, far_nbrs); pj < End_Index(i, far_nbrs); ++pj )
@@ -583,11 +583,11 @@ static void Init_Charge_Matrix_Remaining_Entries( reax_system *system,
for ( i = system->N + 1; i < system->N_cm - 1; ++i )
{
H->j[*Htop] = i;
- H->val[*Htop] = -1.0;
+ H->val[*Htop] = 1.0;
*Htop = *Htop + 1;
H_sp->j[*H_sp_top] = i;
- H_sp->val[*H_sp_top] = -1.0;
+ H_sp->val[*H_sp_top] = 1.0;
*H_sp_top = *H_sp_top + 1;
}
--
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