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Fixed so tabulated pair_vashishta uses same pair_modify command style as other pair styles

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This commit is contained in:
Anders Hafreager
2016-08-22 07:51:00 +02:00
committed by Axel Kohlmeyer
parent 10ec14f0fd
commit 06cc38e16c
2 changed files with 61 additions and 47 deletions
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102
src/MANYBODY/pair_vashishta.cpp
View File

@ -32,7 +32,6 @@
#include "neigh_list.h"
#include "memory.h"
#include "error.h"
using namespace LAMMPS_NS;
#define MAXLINE 1024
@ -58,8 +57,8 @@ PairVashishta::PairVashishta(LAMMPS *lmp) : Pair(lmp)
neigh3BodyCount = NULL;
neigh3Body = NULL;
useTable = true;
tableSize = 65536;
useTable = false;
nTablebits = 12;
forceTable = NULL;
potentialTable = NULL;
}
@ -90,24 +89,26 @@ PairVashishta::~PairVashishta()
void PairVashishta::modify_params(int narg, char **arg)
{
if(narg < 2 || narg > 3) // We accept table yes/no [tableSize]
error->all(FLERR,"Illegal pair_modify command");
if(strcmp(arg[0], "table") != 0)
error->all(FLERR,"Illegal pair_modify command. Expected 'table yes/no [tableSize]'");
if(strcmp(arg[1], "yes") == 0)
useTable = true;
else if(strcmp(arg[1], "no") == 0)
useTable = false;
else
error->all(FLERR,"Illegal pair_modify command. Expected 'table yes/no [tableSize]'");
if (narg == 0) error->all(FLERR,"Illegal pair_modify command");
if(narg == 3) {
tableSize = atoi(arg[2]);
if(tableSize <= 0)
error->all(FLERR,"Illegal pair_modify command. Expected 'table yes/no [tableSize]', but tableSize has value 0.");
createTable();
int iarg = 0;
while (iarg < narg) {
if (strcmp(arg[iarg],"table") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal pair_modify command");
nTablebits = force->inumeric(FLERR,arg[iarg+1]);
if (nTablebits > sizeof(float)*CHAR_BIT)
error->all(FLERR,"Too many total bits for bitmapped lookup table");
if(nTablebits != 0)
useTable = true;
iarg += 2;
} else if (strcmp(arg[iarg],"tabinner") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal pair_modify command");
tabinner = force->numeric(FLERR,arg[iarg+1]);
iarg += 2;
}
}
createTable();
}
void PairVashishta::validateNeigh3Body() {
@ -123,33 +124,38 @@ void PairVashishta::validateNeigh3Body() {
void PairVashishta::createTable()
{
int ntypes = atom->ntypes+1;
deltaR2 = cutmax*cutmax / (tableSize-1);
tabinnersq = tabinner*tabinner;
int ntable = 1;
for (int i = 0; i < nTablebits; i++) ntable *= 2;
deltaR2 = (cutmax*cutmax - tabinnersq) / (ntable-1);
oneOverDeltaR2 = 1.0/deltaR2;
memory->destroy(forceTable);
memory->destroy(potentialTable);
memory->create(forceTable,ntypes,ntypes,tableSize+1,"pair:vashishta:forceTable");
memory->create(potentialTable,ntypes,ntypes,tableSize+1,"pair:vashishta:potentialTable");
memory->create(forceTable,ntypes,ntypes,ntable+1,"pair:vashishta:forceTable");
memory->create(potentialTable,ntypes,ntypes,ntable+1,"pair:vashishta:potentialTable");
for (int ii = 0; ii < ntypes; ii++) {
int i = map[ii];
for (int jj = 0; jj < ntypes; jj++) {
int j = map[jj];
if (i < 0 || j < 0 || ii == 0 || jj == 0) {
for(int tableIndex=0; tableIndex<=tableSize; tableIndex++) {
forceTable[ii][jj][tableIndex] = 0;
potentialTable[ii][jj][tableIndex] = 0;
}
} else {
int ijparam = elem2param[i][j][j];
for(int tableIndex=0; tableIndex<=tableSize; tableIndex++) {
double rsq = tableIndex*deltaR2;
double fpair, eng;
twobody(&params[ijparam], rsq, fpair, 1, eng, false /* Don't ask for tabulated since we are generating it now*/ );
forceTable[ii][jj][tableIndex] = fpair;
potentialTable[ii][jj][tableIndex] = eng;
}
int j = map[jj];
if (i < 0 || j < 0 || ii == 0 || jj == 0) {
for(int tableIndex=0; tableIndex<=ntable; tableIndex++) {
forceTable[ii][jj][tableIndex] = 0;
potentialTable[ii][jj][tableIndex] = 0;
}
} else {
int ijparam = elem2param[i][j][j];
for(int tableIndex=0; tableIndex<=ntable; tableIndex++) {
double rsq = tabinnersq + tableIndex*deltaR2;
double fpair, eng;
twobody(&params[ijparam], rsq, fpair, 1, eng, false /* Don't ask for tabulated since we are generating it now*/ );
forceTable[ii][jj][tableIndex] = fpair;
potentialTable[ii][jj][tableIndex] = eng;
}
}
}
}
}
@ -637,16 +643,22 @@ void PairVashishta::twobody(Param *param, double rsq, double &fforce,
int eflag, double &eng, bool tabulated)
{
if(tabulated) {
int potentialTableIndex = rsq*oneOverDeltaR2;
double fractionalRest = rsq*oneOverDeltaR2 - potentialTableIndex; // double - int will only keep the 0.xxxx part
if (rsq < tabinnersq) {
sprintf(estr,"Pair distance < table inner cutoff: "
"ijtype %d %d dist %g",param->ielement+1,param->jelement+1,sqrt(rsq));
error->one(FLERR,estr);
}
double force0 = forceTable[param->ielement+1][param->jelement+1][potentialTableIndex];
double force1 = forceTable[param->ielement+1][param->jelement+1][potentialTableIndex+1];
fforce = (1.0 - fractionalRest)*force0 + fractionalRest*force1; // force is linearly interpolated between the two values
int tableIndex = (rsq - tabinnersq)*oneOverDeltaR2;
double fraction = (rsq - tabinnersq)*oneOverDeltaR2 - tableIndex; // double - int will only keep the 0.xxxx part
double force0 = forceTable[param->ielement+1][param->jelement+1][tableIndex];
double force1 = forceTable[param->ielement+1][param->jelement+1][tableIndex+1];
fforce = (1.0 - fraction)*force0 + fraction*force1; // force is linearly interpolated between the two values
if(evflag) {
double energy0 = potentialTable[param->ielement+1][param->jelement+1][potentialTableIndex];
double energy1 = potentialTable[param->ielement+1][param->jelement+1][potentialTableIndex+1];
eng = (1.0 - fractionalRest)*energy0 + fractionalRest*energy1;
double energy0 = potentialTable[param->ielement+1][param->jelement+1][tableIndex];
double energy1 = potentialTable[param->ielement+1][param->jelement+1][tableIndex+1];
eng = (1.0 - fraction)*energy0 + fraction*energy1;
}
} else {
double r,rinvsq,r4inv,r6inv,reta,lam1r,lam4r,vc2,vc3;

6
src/MANYBODY/pair_vashishta.h
View File

@ -46,8 +46,9 @@ class PairVashishta : public Pair {
double lam1rc,lam4rc,vrcc2,vrcc3,vrc,dvrc,c0;
int ielement,jelement,kelement;
};
bool useTable;
int tableSize;
int nTablebits;
double deltaR2;
double oneOverDeltaR2;
double ***forceTable; // Table containing the forces
@ -62,6 +63,7 @@ class PairVashishta : public Pair {
char **elements; // names of unique elements
int ***elem2param; // mapping from element triplets to parameters
int *map; // mapping from atom types to elements
char estr[128]; // Char array to store error message with sprintf (i.e. twobody table)
int nparams; // # of stored parameter sets
int maxparam; // max # of parameter sets
Param *params; // parameter set for an I-J-K interaction
@ -71,7 +73,7 @@ class PairVashishta : public Pair {
void setup_params();
void createTable();
void validateNeigh3Body();
void twobody(Param *, double, double &, int, double &, bool);
void twobody(Param *, double, double &, int, double &, bool tabulated = false);
void threebody(Param *, Param *, Param *, double, double, double *, double *,
double *, double *, int, double &);
};