Merge pull request #1479 from akohlmey/fixup_pair_quip (9cc16c4f) · Commits · 郑智淋 / lammps

doc/src/pair_quip.txt

+0 −4

Original line number	Diff line number	Diff line
		@@ -92,10 +92,6 @@ pairs from the neighbor list. This needs to be very carefully tested,
		because it may remove pairs from the neighbor list that are still
		required.

		Pair style {quip} cannot be used with pair style {hybrid}, only
		with {hybrid/overlay} and only the {quip} sub-style is applied to
		all atom types.

		[Related commands:]

		"pair_coeff"_pair_coeff.html

src/USER-QUIP/pair_quip.cpp

+59 −39

Original line number	Diff line number	Diff line
		@@ -44,6 +44,11 @@ PairQUIP::PairQUIP(LAMMPS *lmp) : Pair(lmp)
		one_coeff = 1;
		no_virial_fdotr_compute = 1;
		manybody_flag = 1;

		map = NULL;
		quip_potential = NULL;
		quip_file = NULL;
		quip_string = NULL;
		}

		PairQUIP::~PairQUIP()
		@@ -52,8 +57,10 @@ PairQUIP::~PairQUIP()
		memory->destroy(setflag);
		memory->destroy(cutsq);
		delete [] map;
		delete [] quip_potential;
		}
		delete [] quip_potential;
		delete [] quip_file;
		delete [] quip_string;
		}

		void PairQUIP::compute(int eflag, int vflag)
		@@ -107,7 +114,7 @@ void PairQUIP::compute(int eflag, int vflag)

		atomic_numbers = new int[ntotal];
		for (ii = 0; ii < ntotal; ii++)
		atomic_numbers[ii] = map[type[ii]-1];
		atomic_numbers[ii] = map[type[ii]];

		quip_local_e = new double [ntotal];
		quip_force = new double [ntotal*3];
		@@ -214,14 +221,17 @@ void PairQUIP::compute(int eflag, int vflag)
		void PairQUIP::settings(int narg, char ** /* arg */)
		{
		if (narg != 0) error->all(FLERR,"Illegal pair_style command");
		if (strcmp(force->pair_style,"hybrid") == 0)
		error->all(FLERR,"Pair style quip is only compatible with hybrid/overlay");

		// check if linked to the correct QUIP library API version
		// as of 2017-07-19 this is API_VERSION 1
		if (quip_lammps_api_version() != 1)
		error->all(FLERR,"QUIP LAMMPS wrapper API version is not compatible "
		"with this version of LAMMPS");

		// QUIP potentials are parameterized in metal units

		if (strcmp("metal",update->unit_style) != 0)
		error->all(FLERR,"QUIP potentials require 'metal' units");
		}

		/* ----------------------------------------------------------------------
		@@ -234,7 +244,7 @@ void PairQUIP::allocate()

		setflag = memory->create(setflag,n+1,n+1,"pair:setflag");
		cutsq = memory->create(cutsq,n+1,n+1,"pair:cutsq");
		map = new int[n];
		map = new int[n+1];
		}

		void PairQUIP::coeff(int narg, char **arg)
		@@ -242,21 +252,14 @@ void PairQUIP::coeff(int narg, char **arg)
		if (!allocated) allocate();

		int n = atom->ntypes;

		// ensure I,J args are * *

		for (int i = 1; i <= n; i++){
		for (int j = 1; j <= n; j++) {
		setflag[i][j] = 1;
		}
		}

		if (narg != (4+n)) {
		char str[1024];
		sprintf(str,"Number of arguments %d is not correct, it should be %d", narg, 4+n);
		error->all(FLERR,str);
		}

		// ensure I,J args are * *

		if (strcmp(arg[0],"") != 0 \|\| strcmp(arg[1],"") != 0)
		error->all(FLERR,"Incorrect args for pair coefficients");

		@@ -269,14 +272,31 @@ void PairQUIP::coeff(int narg, char **arg)
		strcpy(quip_string,arg[3]);

		for (int i = 4; i < narg; i++) {

		if (0 == sscanf(arg[i],"%d",&map[i-4])) {
		char str[1024];
		sprintf(str,"Incorrect atomic number %s at position %d",arg[i],i);
		error->all(FLERR,str);
		if (strcmp(arg[i],"NULL") == 0)
		map[i-3] = -1;
		else
		map[i-3] = force->inumeric(FLERR,arg[i]);
		}

		// clear setflag since coeff() called once with I,J = * *

		n = atom->ntypes;
		for (int i = 1; i <= n; i++)
		for (int j = i; j <= n; j++)
		setflag[i][j] = 0;

		// set setflag i,j for type pairs where both are mapped to elements

		int count = 0;
		for (int i = 1; i <= n; i++)
		for (int j = i; j <= n; j++)
		if (map[i] >= 0 && map[j] >= 0) {
		setflag[i][j] = 1;
		count++;
		}

		if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");

		// Initialise potential
		// First call initialises potential via the fortran code in memory, and returns the necessary size
		// of quip_potential. This behaviour is invoked by setting n_potential_quip to 0.

src/USER-QUIP/pair_quip.h

+4 −4

File changed.

Contains only whitespace changes.

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