refactoring of SPIN pair class initialization to increase code reuse (dee63187) · Commits · 郑智淋 / lammps

src/SPIN/pair_spin.cpp

+27 −11

Changes for src/SPIN/pair_spin.cpp: 27 added lines, 11 removed lines.
Original line number	Diff line number	Diff line
		@@ -24,13 +24,17 @@
		#include "pair_spin.h"
		#include <cstring>
		#include "atom.h"
		#include "comm.h"
		#include "error.h"
		#include "fix.h"
		#include "force.h"
		#include "math_const.h"
		#include "modify.h"
		#include "neighbor.h"
		#include "neigh_request.h"
		#include "pair.h"
		#include "update.h"
		#include "fix_nve_spin.h"

		using namespace LAMMPS_NS;
		using namespace MathConst;
		@@ -41,7 +45,9 @@ PairSpin::PairSpin(LAMMPS *lmp) : Pair(lmp)
		{
		hbar = force->hplanck/MY_2PI;
		single_enable = 0;
		respa_enable = 0;
		no_virial_fdotr_compute = 1;
		lattice_flag = 0;
		}

		/* ---------------------------------------------------------------------- */
		@@ -57,11 +63,10 @@ void PairSpin::settings(int narg, char */arg*/)
		if (narg < 1 \|\| narg > 2)
		error->all(FLERR,"Incorrect number of args in pair_style pair/spin command");

		// pair/spin need the metal unit style
		// pair spin/* need the metal unit style

		if (strcmp(update->unit_style,"metal") != 0)
		error->all(FLERR,"pair/spin style requires metal units");

		error->all(FLERR,"Spin pair styles require metal units");
		}

		/* ----------------------------------------------------------------------
		@@ -73,13 +78,24 @@ void PairSpin::init_style()
		if (!atom->sp_flag)
		error->all(FLERR,"Pair spin requires atom/spin style");

		// checking if nve/spin is a listed fix
		// checking if nve/spin or neb/spin is a listed fix

		bool have_fix = ((modify->find_fix_by_style("^nve/spin") != -1)
		\|\| (modify->find_fix_by_style("^neb/spin") != -1));

		if (!have_fix && (comm->me == 0))
		error->warning(FLERR,"Using spin pair style without nve/spin or neb/spin");

		// need a full neighbor list

		int irequest = neighbor->request(this,instance_me);
		neighbor->requests[irequest]->half = 0;
		neighbor->requests[irequest]->full = 1;

		// get the lattice_flag from nve/spin

		int ifix = modify->find_fix_by_style("^nve/spin");
		if (ifix >=0)
		lattice_flag = ((FixNVESpin *) modify->fix[ifix])->lattice_flag;

		int ifix = 0;
		while (ifix < modify->nfix) {
		if (strcmp(modify->fix[ifix]->style,"nve/spin") == 0) break;
		ifix++;
		}
		if (ifix == modify->nfix)
		error->all(FLERR,"pair/spin style requires nve/spin");
		}

src/SPIN/pair_spin.h

+1 −0

Changes for src/SPIN/pair_spin.h: 1 added line, 0 removed lines.
Original line number	Diff line number	Diff line
		@@ -34,6 +34,7 @@ friend class FixNVESpin;

		protected:
		double hbar; // Planck constant (eV.ps.rad-1)
		int lattice_flag; // flag for mech force computation

		virtual void allocate() {}
		};

src/SPIN/pair_spin_dipole_cut.cpp

+4 −57

Changes for src/SPIN/pair_spin_dipole_cut.cpp: 4 added lines, 57 removed lines.
Original line number	Diff line number	Diff line
		@@ -27,11 +27,8 @@
		#include <cstring>
		#include "atom.h"
		#include "comm.h"
		#include "neighbor.h"
		#include "neigh_list.h"
		#include "neigh_request.h"
		#include "fix.h"
		#include "fix_nve_spin.h"
		#include "force.h"
		#include "math_const.h"
		#include "memory.h"
		@@ -45,14 +42,9 @@ using namespace MathConst;

		/* ---------------------------------------------------------------------- */

		PairSpinDipoleCut::PairSpinDipoleCut(LAMMPS *lmp) : PairSpin(lmp),
		lockfixnvespin(NULL)
		PairSpinDipoleCut::PairSpinDipoleCut(LAMMPS *lmp) : PairSpin(lmp)
		{
		single_enable = 0;
		spinflag = 1;
		respa_enable = 0;
		no_virial_fdotr_compute = 1;
		lattice_flag = 0;

		hbar = force->hplanck/MY_2PI; // eV/(rad.THz)
		mub = 9.274e-4; // in A.Ang^2
		@@ -60,7 +52,6 @@ lockfixnvespin(NULL)
		mub2mu0 = mub * mub * mu_0 / (4.0*MY_PI); // in eV.Ang^3
		//mub2mu0 = mub * mub * mu_0 / (4.0*MY_PI); // in eV
		mub2mu0hbinv = mub2mu0 / hbar; // in rad.THz

		}

		/* ----------------------------------------------------------------------
		@@ -82,14 +73,7 @@ PairSpinDipoleCut::~PairSpinDipoleCut()

		void PairSpinDipoleCut::settings(int narg, char **arg)
		{
		if (narg < 1 \|\| narg > 2)
		error->all(FLERR,"Incorrect args in pair_style command");

		if (strcmp(update->unit_style,"metal") != 0)
		error->all(FLERR,"Spin simulations require metal unit style");

		if (!atom->sp)
		error->all(FLERR,"Pair/spin style requires atom attribute sp");
		PairSpin::settings(narg,arg);

		cut_spin_long_global = force->numeric(FLERR,arg[0]);

		@@ -137,43 +121,6 @@ void PairSpinDipoleCut::coeff(int narg, char **arg)
		if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
		}

		/* ----------------------------------------------------------------------
		init specific to this pair style
		------------------------------------------------------------------------- */

		void PairSpinDipoleCut::init_style()
		{
		if (!atom->sp_flag)
		error->all(FLERR,"Pair spin requires atom/spin style");

		// need a full neighbor list

		int irequest = neighbor->request(this,instance_me);
		neighbor->requests[irequest]->half = 0;
		neighbor->requests[irequest]->full = 1;

		// checking if nve/spin or neb/spin are a listed fix

		int ifix = 0;
		while (ifix < modify->nfix) {
		if (strcmp(modify->fix[ifix]->style,"nve/spin") == 0) break;
		if (strcmp(modify->fix[ifix]->style,"neb/spin") == 0) break;
		ifix++;
		}
		if ((ifix == modify->nfix) && (comm->me == 0))
		error->warning(FLERR,"Using pair/spin style without nve/spin or neb/spin");

		// get the lattice_flag from nve/spin

		for (int i = 0; i < modify->nfix; i++) {
		if (strcmp(modify->fix[i]->style,"nve/spin") == 0) {
		lockfixnvespin = (FixNVESpin *) modify->fix[i];
		lattice_flag = lockfixnvespin->lattice_flag;
		}
		}

		}

		/* ----------------------------------------------------------------------
		init for one type pair i,j and corresponding j,i
		------------------------------------------------------------------------- */
		@@ -410,7 +357,7 @@ void PairSpinDipoleCut::compute_single_pair(int ii, double fmi[3])
		compute dipolar interaction between spins i and j
		------------------------------------------------------------------------- */

		void PairSpinDipoleCut::compute_dipolar(int i, int j, double eij[3],
		void PairSpinDipoleCut::compute_dipolar(int /* i /, int / j */, double eij[3],
		double fmi[3], double spi[4], double spj[4], double r3inv)
		{
		double sjdotr;
		@@ -430,7 +377,7 @@ void PairSpinDipoleCut::compute_dipolar(int i, int j, double eij[3],
		atom i and atom j
		------------------------------------------------------------------------- */

		void PairSpinDipoleCut::compute_dipolar_mech(int i, int j, double eij[3],
		void PairSpinDipoleCut::compute_dipolar_mech(int /* i /, int / j */, double eij[3],
		double fi[3], double spi[3], double spj[3], double r2inv)
		{
		double sisj,sieij,sjeij;

src/SPIN/pair_spin_dipole_cut.h

+2 −6

Changes for src/SPIN/pair_spin_dipole_cut.h: 2 added lines, 6 removed lines.
Original line number	Diff line number	Diff line
		@@ -29,12 +29,11 @@ class PairSpinDipoleCut : public PairSpin {
		double cut_coul;
		double **sigma;

		PairSpinDipoleCut(class LAMMPS *);
		~PairSpinDipoleCut();
		PairSpinDipoleCut(LAMMPS *);
		virtual ~PairSpinDipoleCut();
		void settings(int, char **);
		void coeff(int, char **);
		double init_one(int, int);
		void init_style();
		void extract(const char , int &);

		void compute(int, int);
		@@ -64,9 +63,6 @@ class PairSpinDipoleCut : public PairSpin {
		double g_ewald;
		int ewald_order;

		int lattice_flag; // flag for mech force computation
		class FixNVESpin *lockfixnvespin; // ptr for setups

		void allocate();
		};

src/SPIN/pair_spin_dipole_long.cpp

+5 −46

Changes for src/SPIN/pair_spin_dipole_long.cpp: 5 added lines, 46 removed lines.
Original line number	Diff line number	Diff line
		@@ -22,11 +22,8 @@
		#include <cstring>
		#include "atom.h"
		#include "comm.h"
		#include "neighbor.h"
		#include "neigh_list.h"
		#include "neigh_request.h"
		#include "fix.h"
		#include "fix_nve_spin.h"
		#include "force.h"
		#include "kspace.h"
		#include "math_const.h"
		@@ -35,7 +32,6 @@
		#include "error.h"
		#include "update.h"


		using namespace LAMMPS_NS;
		using namespace MathConst;

		@@ -49,14 +45,9 @@ using namespace MathConst;

		/* ---------------------------------------------------------------------- */

		PairSpinDipoleLong::PairSpinDipoleLong(LAMMPS *lmp) : PairSpin(lmp),
		lockfixnvespin(NULL)
		PairSpinDipoleLong::PairSpinDipoleLong(LAMMPS *lmp) : PairSpin(lmp)
		{
		single_enable = 0;
		ewaldflag = pppmflag = spinflag = 1;
		respa_enable = 0;
		no_virial_fdotr_compute = 1;
		lattice_flag = 0;

		hbar = force->hplanck/MY_2PI; // eV/(rad.THz)
		mub = 9.274e-4; // in A.Ang^2
		@@ -86,11 +77,7 @@ PairSpinDipoleLong::~PairSpinDipoleLong()

		void PairSpinDipoleLong::settings(int narg, char **arg)
		{
		if (narg < 1 \|\| narg > 2)
		error->all(FLERR,"Incorrect args in pair_style command");

		if (strcmp(update->unit_style,"metal") != 0)
		error->all(FLERR,"Spin simulations require metal unit style");
		PairSpin::settings(narg,arg);

		cut_spin_long_global = force->numeric(FLERR,arg[0]);

		@@ -106,7 +93,6 @@ void PairSpinDipoleLong::settings(int narg, char **arg)
		}
		}
		}

		}

		/* ----------------------------------------------------------------------
		@@ -144,34 +130,7 @@ void PairSpinDipoleLong::coeff(int narg, char **arg)

		void PairSpinDipoleLong::init_style()
		{
		if (!atom->sp_flag)
		error->all(FLERR,"Pair spin requires atom/spin style");

		// need a full neighbor list

		int irequest = neighbor->request(this,instance_me);
		neighbor->requests[irequest]->half = 0;
		neighbor->requests[irequest]->full = 1;

		// checking if nve/spin or neb/spin are a listed fix

		int ifix = 0;
		while (ifix < modify->nfix) {
		if (strcmp(modify->fix[ifix]->style,"nve/spin") == 0) break;
		if (strcmp(modify->fix[ifix]->style,"neb/spin") == 0) break;
		ifix++;
		}
		if ((ifix == modify->nfix) && (comm->me == 0))
		error->warning(FLERR,"Using pair/spin style without nve/spin or neb/spin");

		// get the lattice_flag from nve/spin

		for (int i = 0; i < modify->nfix; i++) {
		if (strcmp(modify->fix[i]->style,"nve/spin") == 0) {
		lockfixnvespin = (FixNVESpin *) modify->fix[i];
		lattice_flag = lockfixnvespin->lattice_flag;
		}
		}
		PairSpin::init_style();

		// insure use of KSpace long-range solver, set g_ewald

		@@ -468,7 +427,7 @@ void PairSpinDipoleLong::compute_single_pair(int ii, double fmi[3])
		compute dipolar interaction between spins i and j
		------------------------------------------------------------------------- */

		void PairSpinDipoleLong::compute_long(int i, int j, double eij[3],
		void PairSpinDipoleLong::compute_long(int /* i /, int / j */, double eij[3],
		double bij[4], double fmi[3], double spi[4], double spj[4])
		{
		double sjeij,pre;
		@@ -491,7 +450,7 @@ void PairSpinDipoleLong::compute_long(int i, int j, double eij[3],
		atom i and atom j
		------------------------------------------------------------------------- */

		void PairSpinDipoleLong::compute_long_mech(int i, int j, double eij[3],
		void PairSpinDipoleLong::compute_long_mech(int /* i /, int / j */, double eij[3],
		double bij[4], double fi[3], double spi[3], double spj[3])
		{
		double sisj,sieij,sjeij,b2,b3;

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