make fix qeq/shielded fully compatible with pair style reax/c as a replacement for fix qeq/reax (327ca344) · Commits · 郑智淋 / lammps

src/QEQ/fix_qeq.cpp

+4 −1

Original line number	Diff line number	Diff line
		@@ -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);

+1 −1

Original line number	Diff line number	Diff line
		@@ -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;

+20 −1

Original line number	Diff line number	Diff line
		@@ -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()

+1 −0

Original line number	Diff line number	Diff line
		@@ -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();

+2 −1

Original line number	Diff line number	Diff line
		@@ -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");