From 327ca344ff8e0690510ac33ceb8dfd7df7aa92ea Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 31 Jan 2019 13:49:05 +0100
Subject: [PATCH] make fix qeq/shielded fully compatible with pair style reax/c
as a replacement for fix qeq/reax
---
src/QEQ/fix_qeq.cpp | 5 ++++-
src/QEQ/fix_qeq.h | 2 +-
src/QEQ/fix_qeq_shielded.cpp | 21 ++++++++++++++++++++-
src/QEQ/fix_qeq_shielded.h | 1 +
src/USER-REAXC/pair_reaxc.cpp | 3 ++-
5 files changed, 28 insertions(+), 4 deletions(-)
diff --git a/src/QEQ/fix_qeq.cpp b/src/QEQ/fix_qeq.cpp
index ab412338d8..0ab010b7bb 100644
--- a/src/QEQ/fix_qeq.cpp
+++ b/src/QEQ/fix_qeq.cpp
@@ -100,6 +100,7 @@ FixQEq::FixQEq(LAMMPS *lmp, int narg, char **arg) :
q1 = NULL;
q2 = NULL;
streitz_flag = 0;
+ reax_flag = 0;
qv = NULL;
comm_forward = comm_reverse = 1;
@@ -117,6 +118,8 @@ FixQEq::FixQEq(LAMMPS *lmp, int narg, char **arg) :
if (strcmp(arg[7],"coul/streitz") == 0) {
streitz_flag = 1;
+ } else if (strcmp(arg[7],"reax/c") == 0) {
+ reax_flag = 1;
} else {
read_file(arg[7]);
}
@@ -138,7 +141,7 @@ FixQEq::~FixQEq()
memory->destroy(shld);
- if (!streitz_flag) {
+ if (!streitz_flag && !reax_flag) {
memory->destroy(chi);
memory->destroy(eta);
memory->destroy(gamma);
diff --git a/src/QEQ/fix_qeq.h b/src/QEQ/fix_qeq.h
index 2a022d28a9..9a3087840b 100644
--- a/src/QEQ/fix_qeq.h
+++ b/src/QEQ/fix_qeq.h
@@ -70,7 +70,7 @@ class FixQEq : public Fix {
double *chi,*eta,*gamma,*zeta,*zcore; // qeq parameters
double *chizj;
double **shld;
- int streitz_flag;
+ int streitz_flag, reax_flag;
bigint ngroup;
diff --git a/src/QEQ/fix_qeq_shielded.cpp b/src/QEQ/fix_qeq_shielded.cpp
index 7fe273fc40..a74eee7d29 100644
--- a/src/QEQ/fix_qeq_shielded.cpp
+++ b/src/QEQ/fix_qeq_shielded.cpp
@@ -29,6 +29,7 @@
#include "update.h"
#include "force.h"
#include "group.h"
+#include "pair.h"
#include "kspace.h"
#include "respa.h"
#include "memory.h"
@@ -39,7 +40,9 @@ using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
FixQEqShielded::FixQEqShielded(LAMMPS *lmp, int narg, char **arg) :
- FixQEq(lmp, narg, arg) {}
+ FixQEq(lmp, narg, arg) {
+ if (reax_flag) extract_reax();
+}
/* ---------------------------------------------------------------------- */
@@ -73,6 +76,22 @@ void FixQEqShielded::init()
}
+/* ---------------------------------------------------------------------- */
+
+void FixQEqShielded::extract_reax()
+{
+ Pair *pair = force->pair_match("reax/c",1);
+ if (pair == NULL) error->all(FLERR,"No pair reax/c for fix qeq/shielded");
+ int tmp;
+ chi = (double *) pair->extract("chi",tmp);
+ eta = (double *) pair->extract("eta",tmp);
+ gamma = (double *) pair->extract("gamma",tmp);
+ if (chi == NULL || eta == NULL || gamma == NULL)
+ error->all(FLERR,
+ "Fix qeq/slater could not extract params from pair reax/c");
+}
+
+
/* ---------------------------------------------------------------------- */
void FixQEqShielded::init_shielding()
diff --git a/src/QEQ/fix_qeq_shielded.h b/src/QEQ/fix_qeq_shielded.h
index f9e1e0172e..dfdea2b719 100644
--- a/src/QEQ/fix_qeq_shielded.h
+++ b/src/QEQ/fix_qeq_shielded.h
@@ -32,6 +32,7 @@ class FixQEqShielded : public FixQEq {
void pre_force(int);
private:
+ void extract_reax();
void init_shielding();
void init_matvec();
void compute_H();
diff --git a/src/USER-REAXC/pair_reaxc.cpp b/src/USER-REAXC/pair_reaxc.cpp
index 4be85a58cd..b68e0d0779 100644
--- a/src/USER-REAXC/pair_reaxc.cpp
+++ b/src/USER-REAXC/pair_reaxc.cpp
@@ -361,7 +361,8 @@ void PairReaxC::init_style( )
int iqeq;
for (iqeq = 0; iqeq < modify->nfix; iqeq++)
- if (strstr(modify->fix[iqeq]->style,"qeq/reax")) break;
+ if (strstr(modify->fix[iqeq]->style,"qeq/reax")
+ || strstr(modify->fix[iqeq]->style,"qeq/shielded")) break;
if (iqeq == modify->nfix && qeqflag == 1)
error->all(FLERR,"Pair reax/c requires use of fix qeq/reax");
--
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