diff --git a/src/KOKKOS/pair_table_kokkos.cpp b/src/KOKKOS/pair_table_kokkos.cpp index f01dff5297112c4d5a6588da55c1527ac5ad12c6..d55b084bc160a09125a3ecf435e2b708faee0f81 100644 --- a/src/KOKKOS/pair_table_kokkos.cpp +++ b/src/KOKKOS/pair_table_kokkos.cpp @@ -33,20 +33,13 @@ using namespace LAMMPS_NS; -enum{NONE,RLINEAR,RSQ,BMP}; -enum{FULL,HALFTHREAD,HALF}; - -#define MAXLINE 1024 - /* ---------------------------------------------------------------------- */ template<class DeviceType> -PairTableKokkos<DeviceType>::PairTableKokkos(LAMMPS *lmp) : Pair(lmp) +PairTableKokkos<DeviceType>::PairTableKokkos(LAMMPS *lmp) : PairTable(lmp) { update_table = 0; atomKK = (AtomKokkos *) atom; - ntables = 0; - tables = NULL; execution_space = ExecutionSpaceFromDevice<DeviceType>::space; datamask_read = X_MASK | F_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK; datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK; @@ -412,85 +405,6 @@ void PairTableKokkos<DeviceType>::settings(int narg, char **arg) tables = NULL; } -/* ---------------------------------------------------------------------- - set coeffs for one or more type pairs -------------------------------------------------------------------------- */ - -template<class DeviceType> -void PairTableKokkos<DeviceType>::coeff(int narg, char **arg) -{ - if (narg != 4 && narg != 5) error->all(FLERR,"Illegal pair_coeff command"); - if (!allocated) allocate(); - - int ilo,ihi,jlo,jhi; - force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi); - force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi); - - int me; - MPI_Comm_rank(world,&me); - tables = (Table *) - memory->srealloc(tables,(ntables+1)*sizeof(Table),"pair:tables"); - Table *tb = &tables[ntables]; - null_table(tb); - if (me == 0) read_table(tb,arg[2],arg[3]); - bcast_table(tb); - - // set table cutoff - - if (narg == 5) tb->cut = force->numeric(FLERR,arg[4]); - else if (tb->rflag) tb->cut = tb->rhi; - else tb->cut = tb->rfile[tb->ninput-1]; - - // error check on table parameters - // insure cutoff is within table - // for BITMAP tables, file values can be in non-ascending order - - if (tb->ninput <= 1) error->one(FLERR,"Invalid pair table length"); - double rlo,rhi; - if (tb->rflag == 0) { - rlo = tb->rfile[0]; - rhi = tb->rfile[tb->ninput-1]; - } else { - rlo = tb->rlo; - rhi = tb->rhi; - } - if (tb->cut <= rlo || tb->cut > rhi) - error->all(FLERR,"Invalid pair table cutoff"); - if (rlo <= 0.0) error->all(FLERR,"Invalid pair table cutoff"); - - // match = 1 if don't need to spline read-in tables - // this is only the case if r values needed by final tables - // exactly match r values read from file - // for tabstyle SPLINE, always need to build spline tables - - tb->match = 0; - if (tabstyle == LINEAR && tb->ninput == tablength && - tb->rflag == RSQ && tb->rhi == tb->cut) tb->match = 1; - if (tabstyle == BITMAP && tb->ninput == 1 << tablength && - tb->rflag == BMP && tb->rhi == tb->cut) tb->match = 1; - if (tb->rflag == BMP && tb->match == 0) - error->all(FLERR,"Bitmapped table in file does not match requested table"); - - // spline read-in values and compute r,e,f vectors within table - - if (tb->match == 0) spline_table(tb); - compute_table(tb); - - // store ptr to table in tabindex - - int count = 0; - for (int i = ilo; i <= ihi; i++) { - for (int j = MAX(jlo,i); j <= jhi; j++) { - tabindex[i][j] = ntables; - setflag[i][j] = 1; - count++; - } - } - - if (count == 0) error->all(FLERR,"Illegal pair_coeff command"); - ntables++; -} - /* ---------------------------------------------------------------------- init for one type pair i,j and corresponding j,i ------------------------------------------------------------------------- */ @@ -509,202 +423,6 @@ double PairTableKokkos<DeviceType>::init_one(int i, int j) return tables[tabindex[i][j]].cut; } -/* ---------------------------------------------------------------------- - read a table section from a tabulated potential file - only called by proc 0 - this function sets these values in Table: - ninput,rfile,efile,ffile,rflag,rlo,rhi,fpflag,fplo,fphi,ntablebits -------------------------------------------------------------------------- */ - -template<class DeviceType> -void PairTableKokkos<DeviceType>::read_table(Table *tb, char *file, char *keyword) -{ - char line[MAXLINE]; - - // open file - - FILE *fp = force->open_potential(file); - if (fp == NULL) { - char str[128]; - sprintf(str,"Cannot open file %s",file); - error->one(FLERR,str); - } - - // loop until section found with matching keyword - - while (1) { - if (fgets(line,MAXLINE,fp) == NULL) - error->one(FLERR,"Did not find keyword in table file"); - if (strspn(line," \t\n\r") == strlen(line)) continue; // blank line - if (line[0] == '#') continue; // comment - char *word = strtok(line," \t\n\r"); - if (strcmp(word,keyword) == 0) break; // matching keyword - fgets(line,MAXLINE,fp); // no match, skip section - param_extract(tb,line); - fgets(line,MAXLINE,fp); - for (int i = 0; i < tb->ninput; i++) fgets(line,MAXLINE,fp); - } - - // read args on 2nd line of section - // allocate table arrays for file values - - fgets(line,MAXLINE,fp); - param_extract(tb,line); - memory->create(tb->rfile,tb->ninput,"pair:rfile"); - memory->create(tb->efile,tb->ninput,"pair:efile"); - memory->create(tb->ffile,tb->ninput,"pair:ffile"); - - // setup bitmap parameters for table to read in - - tb->ntablebits = 0; - int masklo,maskhi,nmask,nshiftbits; - if (tb->rflag == BMP) { - while (1 << tb->ntablebits < tb->ninput) tb->ntablebits++; - if (1 << tb->ntablebits != tb->ninput) - error->one(FLERR,"Bitmapped table is incorrect length in table file"); - init_bitmap(tb->rlo,tb->rhi,tb->ntablebits,masklo,maskhi,nmask,nshiftbits); - } - - // read r,e,f table values from file - // if rflag set, compute r - // if rflag not set, use r from file - - int itmp; - double rtmp; - union_int_float_t rsq_lookup; - - fgets(line,MAXLINE,fp); - for (int i = 0; i < tb->ninput; i++) { - fgets(line,MAXLINE,fp); - sscanf(line,"%d %lg %lg %lg",&itmp,&rtmp,&tb->efile[i],&tb->ffile[i]); - - if (tb->rflag == RLINEAR) - rtmp = tb->rlo + (tb->rhi - tb->rlo)*i/(tb->ninput-1); - else if (tb->rflag == RSQ) { - rtmp = tb->rlo*tb->rlo + - (tb->rhi*tb->rhi - tb->rlo*tb->rlo)*i/(tb->ninput-1); - rtmp = sqrt(rtmp); - } else if (tb->rflag == BMP) { - rsq_lookup.i = i << nshiftbits; - rsq_lookup.i |= masklo; - if (rsq_lookup.f < tb->rlo*tb->rlo) { - rsq_lookup.i = i << nshiftbits; - rsq_lookup.i |= maskhi; - } - rtmp = sqrtf(rsq_lookup.f); - } - - tb->rfile[i] = rtmp; - } - - // close file - - fclose(fp); -} - -/* ---------------------------------------------------------------------- - broadcast read-in table info from proc 0 to other procs - this function communicates these values in Table: - ninput,rfile,efile,ffile,rflag,rlo,rhi,fpflag,fplo,fphi -------------------------------------------------------------------------- */ - -template<class DeviceType> -void PairTableKokkos<DeviceType>::bcast_table(Table *tb) -{ - MPI_Bcast(&tb->ninput,1,MPI_INT,0,world); - - int me; - MPI_Comm_rank(world,&me); - if (me > 0) { - memory->create(tb->rfile,tb->ninput,"pair:rfile"); - memory->create(tb->efile,tb->ninput,"pair:efile"); - memory->create(tb->ffile,tb->ninput,"pair:ffile"); - } - - MPI_Bcast(tb->rfile,tb->ninput,MPI_DOUBLE,0,world); - MPI_Bcast(tb->efile,tb->ninput,MPI_DOUBLE,0,world); - MPI_Bcast(tb->ffile,tb->ninput,MPI_DOUBLE,0,world); - - MPI_Bcast(&tb->rflag,1,MPI_INT,0,world); - if (tb->rflag) { - MPI_Bcast(&tb->rlo,1,MPI_DOUBLE,0,world); - MPI_Bcast(&tb->rhi,1,MPI_DOUBLE,0,world); - } - MPI_Bcast(&tb->fpflag,1,MPI_INT,0,world); - if (tb->fpflag) { - MPI_Bcast(&tb->fplo,1,MPI_DOUBLE,0,world); - MPI_Bcast(&tb->fphi,1,MPI_DOUBLE,0,world); - } -} - -/* ---------------------------------------------------------------------- - build spline representation of e,f over entire range of read-in table - this function sets these values in Table: e2file,f2file -------------------------------------------------------------------------- */ - -template<class DeviceType> -void PairTableKokkos<DeviceType>::spline_table(Table *tb) -{ - memory->create(tb->e2file,tb->ninput,"pair:e2file"); - memory->create(tb->f2file,tb->ninput,"pair:f2file"); - - double ep0 = - tb->ffile[0]; - double epn = - tb->ffile[tb->ninput-1]; - spline(tb->rfile,tb->efile,tb->ninput,ep0,epn,tb->e2file); - - if (tb->fpflag == 0) { - tb->fplo = (tb->ffile[1] - tb->ffile[0]) / (tb->rfile[1] - tb->rfile[0]); - tb->fphi = (tb->ffile[tb->ninput-1] - tb->ffile[tb->ninput-2]) / - (tb->rfile[tb->ninput-1] - tb->rfile[tb->ninput-2]); - } - - double fp0 = tb->fplo; - double fpn = tb->fphi; - spline(tb->rfile,tb->ffile,tb->ninput,fp0,fpn,tb->f2file); -} - -/* ---------------------------------------------------------------------- - extract attributes from parameter line in table section - format of line: N value R/RSQ/BITMAP lo hi FP fplo fphi - N is required, other params are optional -------------------------------------------------------------------------- */ - -template<class DeviceType> -void PairTableKokkos<DeviceType>::param_extract(Table *tb, char *line) -{ - tb->ninput = 0; - tb->rflag = NONE; - tb->fpflag = 0; - - char *word = strtok(line," \t\n\r\f"); - while (word) { - if (strcmp(word,"N") == 0) { - word = strtok(NULL," \t\n\r\f"); - tb->ninput = atoi(word); - } else if (strcmp(word,"R") == 0 || strcmp(word,"RSQ") == 0 || - strcmp(word,"BITMAP") == 0) { - if (strcmp(word,"R") == 0) tb->rflag = RLINEAR; - else if (strcmp(word,"RSQ") == 0) tb->rflag = RSQ; - else if (strcmp(word,"BITMAP") == 0) tb->rflag = BMP; - word = strtok(NULL," \t\n\r\f"); - tb->rlo = atof(word); - word = strtok(NULL," \t\n\r\f"); - tb->rhi = atof(word); - } else if (strcmp(word,"FP") == 0) { - tb->fpflag = 1; - word = strtok(NULL," \t\n\r\f"); - tb->fplo = atof(word); - word = strtok(NULL," \t\n\r\f"); - tb->fphi = atof(word); - } else { - error->one(FLERR,"Invalid keyword in pair table parameters"); - } - word = strtok(NULL," \t\n\r\f"); - } - - if (tb->ninput == 0) error->one(FLERR,"Pair table parameters did not set N"); -} - /* ---------------------------------------------------------------------- compute r,e,f vectors from splined values ------------------------------------------------------------------------- */ @@ -713,334 +431,7 @@ template<class DeviceType> void PairTableKokkos<DeviceType>::compute_table(Table *tb) { update_table = 1; - int tlm1 = tablength-1; - - // inner = inner table bound - // cut = outer table bound - // delta = table spacing in rsq for N-1 bins - - double inner; - if (tb->rflag) inner = tb->rlo; - else inner = tb->rfile[0]; - tb->innersq = inner*inner; - tb->delta = (tb->cut*tb->cut - tb->innersq) / tlm1; - tb->invdelta = 1.0/tb->delta; - - // direct lookup tables - // N-1 evenly spaced bins in rsq from inner to cut - // e,f = value at midpt of bin - // e,f are N-1 in length since store 1 value at bin midpt - // f is converted to f/r when stored in f[i] - // e,f are never a match to read-in values, always computed via spline interp - - if (tabstyle == LOOKUP) { - memory->create(tb->e,tlm1,"pair:e"); - memory->create(tb->f,tlm1,"pair:f"); - - double r,rsq; - for (int i = 0; i < tlm1; i++) { - rsq = tb->innersq + (i+0.5)*tb->delta; - r = sqrt(rsq); - tb->e[i] = splint(tb->rfile,tb->efile,tb->e2file,tb->ninput,r); - tb->f[i] = splint(tb->rfile,tb->ffile,tb->f2file,tb->ninput,r)/r; - } - } - - // linear tables - // N-1 evenly spaced bins in rsq from inner to cut - // rsq,e,f = value at lower edge of bin - // de,df values = delta from lower edge to upper edge of bin - // rsq,e,f are N in length so de,df arrays can compute difference - // f is converted to f/r when stored in f[i] - // e,f can match read-in values, else compute via spline interp - - if (tabstyle == LINEAR) { - memory->create(tb->rsq,tablength,"pair:rsq"); - memory->create(tb->e,tablength,"pair:e"); - memory->create(tb->f,tablength,"pair:f"); - memory->create(tb->de,tlm1,"pair:de"); - memory->create(tb->df,tlm1,"pair:df"); - - double r,rsq; - for (int i = 0; i < tablength; i++) { - rsq = tb->innersq + i*tb->delta; - r = sqrt(rsq); - tb->rsq[i] = rsq; - if (tb->match) { - tb->e[i] = tb->efile[i]; - tb->f[i] = tb->ffile[i]/r; - } else { - tb->e[i] = splint(tb->rfile,tb->efile,tb->e2file,tb->ninput,r); - tb->f[i] = splint(tb->rfile,tb->ffile,tb->f2file,tb->ninput,r)/r; - } - } - - for (int i = 0; i < tlm1; i++) { - tb->de[i] = tb->e[i+1] - tb->e[i]; - tb->df[i] = tb->f[i+1] - tb->f[i]; - } - } - - // cubic spline tables - // N-1 evenly spaced bins in rsq from inner to cut - // rsq,e,f = value at lower edge of bin - // e2,f2 = spline coefficient for each bin - // rsq,e,f,e2,f2 are N in length so have N-1 spline bins - // f is converted to f/r after e is splined - // e,f can match read-in values, else compute via spline interp - - if (tabstyle == SPLINE) { - memory->create(tb->rsq,tablength,"pair:rsq"); - memory->create(tb->e,tablength,"pair:e"); - memory->create(tb->f,tablength,"pair:f"); - memory->create(tb->e2,tablength,"pair:e2"); - memory->create(tb->f2,tablength,"pair:f2"); - - tb->deltasq6 = tb->delta*tb->delta / 6.0; - - double r,rsq; - for (int i = 0; i < tablength; i++) { - rsq = tb->innersq + i*tb->delta; - r = sqrt(rsq); - tb->rsq[i] = rsq; - if (tb->match) { - tb->e[i] = tb->efile[i]; - tb->f[i] = tb->ffile[i]/r; - } else { - tb->e[i] = splint(tb->rfile,tb->efile,tb->e2file,tb->ninput,r); - tb->f[i] = splint(tb->rfile,tb->ffile,tb->f2file,tb->ninput,r); - } - } - - // ep0,epn = dh/dg at inner and at cut - // h(r) = e(r) and g(r) = r^2 - // dh/dg = (de/dr) / 2r = -f/2r - - double ep0 = - tb->f[0] / (2.0 * sqrt(tb->innersq)); - double epn = - tb->f[tlm1] / (2.0 * tb->cut); - spline(tb->rsq,tb->e,tablength,ep0,epn,tb->e2); - - // fp0,fpn = dh/dg at inner and at cut - // h(r) = f(r)/r and g(r) = r^2 - // dh/dg = (1/r df/dr - f/r^2) / 2r - // dh/dg in secant approx = (f(r2)/r2 - f(r1)/r1) / (g(r2) - g(r1)) - - double fp0,fpn; - double secant_factor = 0.1; - if (tb->fpflag) fp0 = (tb->fplo/sqrt(tb->innersq) - tb->f[0]/tb->innersq) / - (2.0 * sqrt(tb->innersq)); - else { - double rsq1 = tb->innersq; - double rsq2 = rsq1 + secant_factor*tb->delta; - fp0 = (splint(tb->rfile,tb->ffile,tb->f2file,tb->ninput,sqrt(rsq2)) / - sqrt(rsq2) - tb->f[0] / sqrt(rsq1)) / (secant_factor*tb->delta); - } - - if (tb->fpflag && tb->cut == tb->rfile[tb->ninput-1]) fpn = - (tb->fphi/tb->cut - tb->f[tlm1]/(tb->cut*tb->cut)) / (2.0 * tb->cut); - else { - double rsq2 = tb->cut * tb->cut; - double rsq1 = rsq2 - secant_factor*tb->delta; - fpn = (tb->f[tlm1] / sqrt(rsq2) - - splint(tb->rfile,tb->ffile,tb->f2file,tb->ninput,sqrt(rsq1)) / - sqrt(rsq1)) / (secant_factor*tb->delta); - } - - for (int i = 0; i < tablength; i++) tb->f[i] /= sqrt(tb->rsq[i]); - spline(tb->rsq,tb->f,tablength,fp0,fpn,tb->f2); - } - - // bitmapped linear tables - // 2^N bins from inner to cut, spaced in bitmapped manner - // f is converted to f/r when stored in f[i] - // e,f can match read-in values, else compute via spline interp - - if (tabstyle == BITMAP) { - double r; - union_int_float_t rsq_lookup; - int masklo,maskhi; - - // linear lookup tables of length ntable = 2^n - // stored value = value at lower edge of bin - - init_bitmap(inner,tb->cut,tablength,masklo,maskhi,tb->nmask,tb->nshiftbits); - int ntable = 1 << tablength; - int ntablem1 = ntable - 1; - - memory->create(tb->rsq,ntable,"pair:rsq"); - memory->create(tb->e,ntable,"pair:e"); - memory->create(tb->f,ntable,"pair:f"); - memory->create(tb->de,ntable,"pair:de"); - memory->create(tb->df,ntable,"pair:df"); - memory->create(tb->drsq,ntable,"pair:drsq"); - - union_int_float_t minrsq_lookup; - minrsq_lookup.i = 0 << tb->nshiftbits; - minrsq_lookup.i |= maskhi; - - for (int i = 0; i < ntable; i++) { - rsq_lookup.i = i << tb->nshiftbits; - rsq_lookup.i |= masklo; - if (rsq_lookup.f < tb->innersq) { - rsq_lookup.i = i << tb->nshiftbits; - rsq_lookup.i |= maskhi; - } - r = sqrtf(rsq_lookup.f); - tb->rsq[i] = rsq_lookup.f; - if (tb->match) { - tb->e[i] = tb->efile[i]; - tb->f[i] = tb->ffile[i]/r; - } else { - tb->e[i] = splint(tb->rfile,tb->efile,tb->e2file,tb->ninput,r); - tb->f[i] = splint(tb->rfile,tb->ffile,tb->f2file,tb->ninput,r)/r; - } - minrsq_lookup.f = MIN(minrsq_lookup.f,rsq_lookup.f); - } - - tb->innersq = minrsq_lookup.f; - - for (int i = 0; i < ntablem1; i++) { - tb->de[i] = tb->e[i+1] - tb->e[i]; - tb->df[i] = tb->f[i+1] - tb->f[i]; - tb->drsq[i] = 1.0/(tb->rsq[i+1] - tb->rsq[i]); - } - - // get the delta values for the last table entries - // tables are connected periodically between 0 and ntablem1 - - tb->de[ntablem1] = tb->e[0] - tb->e[ntablem1]; - tb->df[ntablem1] = tb->f[0] - tb->f[ntablem1]; - tb->drsq[ntablem1] = 1.0/(tb->rsq[0] - tb->rsq[ntablem1]); - - // get the correct delta values at itablemax - // smallest r is in bin itablemin - // largest r is in bin itablemax, which is itablemin-1, - // or ntablem1 if itablemin=0 - - // deltas at itablemax only needed if corresponding rsq < cut*cut - // if so, compute deltas between rsq and cut*cut - // if tb->match, data at cut*cut is unavailable, so we'll take - // deltas at itablemax-1 as a good approximation - - double e_tmp,f_tmp; - int itablemin = minrsq_lookup.i & tb->nmask; - itablemin >>= tb->nshiftbits; - int itablemax = itablemin - 1; - if (itablemin == 0) itablemax = ntablem1; - int itablemaxm1 = itablemax - 1; - if (itablemax == 0) itablemaxm1 = ntablem1; - rsq_lookup.i = itablemax << tb->nshiftbits; - rsq_lookup.i |= maskhi; - if (rsq_lookup.f < tb->cut*tb->cut) { - if (tb->match) { - tb->de[itablemax] = tb->de[itablemaxm1]; - tb->df[itablemax] = tb->df[itablemaxm1]; - tb->drsq[itablemax] = tb->drsq[itablemaxm1]; - } else { - rsq_lookup.f = tb->cut*tb->cut; - r = sqrtf(rsq_lookup.f); - e_tmp = splint(tb->rfile,tb->efile,tb->e2file,tb->ninput,r); - f_tmp = splint(tb->rfile,tb->ffile,tb->f2file,tb->ninput,r)/r; - tb->de[itablemax] = e_tmp - tb->e[itablemax]; - tb->df[itablemax] = f_tmp - tb->f[itablemax]; - tb->drsq[itablemax] = 1.0/(rsq_lookup.f - tb->rsq[itablemax]); - } - } - } -} - -/* ---------------------------------------------------------------------- - set all ptrs in a table to NULL, so can be freed safely -------------------------------------------------------------------------- */ - -template<class DeviceType> -void PairTableKokkos<DeviceType>::null_table(Table *tb) -{ - tb->rfile = tb->efile = tb->ffile = NULL; - tb->e2file = tb->f2file = NULL; - tb->rsq = tb->drsq = tb->e = tb->de = NULL; - tb->f = tb->df = tb->e2 = tb->f2 = NULL; -} - -/* ---------------------------------------------------------------------- - free all arrays in a table -------------------------------------------------------------------------- */ - -template<class DeviceType> -void PairTableKokkos<DeviceType>::free_table(Table *tb) -{ - memory->destroy(tb->rfile); - memory->destroy(tb->efile); - memory->destroy(tb->ffile); - memory->destroy(tb->e2file); - memory->destroy(tb->f2file); - - memory->destroy(tb->rsq); - memory->destroy(tb->drsq); - memory->destroy(tb->e); - memory->destroy(tb->de); - memory->destroy(tb->f); - memory->destroy(tb->df); - memory->destroy(tb->e2); - memory->destroy(tb->f2); -} - -/* ---------------------------------------------------------------------- - spline and splint routines modified from Numerical Recipes -------------------------------------------------------------------------- */ - -template<class DeviceType> -void PairTableKokkos<DeviceType>::spline(double *x, double *y, int n, - double yp1, double ypn, double *y2) -{ - int i,k; - double p,qn,sig,un; - double *u = new double[n]; - - if (yp1 > 0.99e30) y2[0] = u[0] = 0.0; - else { - y2[0] = -0.5; - u[0] = (3.0/(x[1]-x[0])) * ((y[1]-y[0]) / (x[1]-x[0]) - yp1); - } - for (i = 1; i < n-1; i++) { - sig = (x[i]-x[i-1]) / (x[i+1]-x[i-1]); - p = sig*y2[i-1] + 2.0; - y2[i] = (sig-1.0) / p; - u[i] = (y[i+1]-y[i]) / (x[i+1]-x[i]) - (y[i]-y[i-1]) / (x[i]-x[i-1]); - u[i] = (6.0*u[i] / (x[i+1]-x[i-1]) - sig*u[i-1]) / p; - } - if (ypn > 0.99e30) qn = un = 0.0; - else { - qn = 0.5; - un = (3.0/(x[n-1]-x[n-2])) * (ypn - (y[n-1]-y[n-2]) / (x[n-1]-x[n-2])); - } - y2[n-1] = (un-qn*u[n-2]) / (qn*y2[n-2] + 1.0); - for (k = n-2; k >= 0; k--) y2[k] = y2[k]*y2[k+1] + u[k]; - - delete [] u; -} - -/* ---------------------------------------------------------------------- */ - -template<class DeviceType> -double PairTableKokkos<DeviceType>::splint(double *xa, double *ya, double *y2a, int n, double x) -{ - int klo,khi,k; - double h,b,a,y; - - klo = 0; - khi = n-1; - while (khi-klo > 1) { - k = (khi+klo) >> 1; - if (xa[k] > x) khi = k; - else klo = k; - } - h = xa[khi]-xa[klo]; - a = (xa[khi]-x) / h; - b = (x-xa[klo]) / h; - y = a*ya[klo] + b*ya[khi] + - ((a*a*a-a)*y2a[klo] + (b*b*b-b)*y2a[khi]) * (h*h)/6.0; - return y; + PairTable::compute_table(tb); } template<class DeviceType> diff --git a/src/KOKKOS/pair_table_kokkos.h b/src/KOKKOS/pair_table_kokkos.h index ece494f2936b35be8444a10a2ce5aed18415c947..a13c0bcba4019a51825da14896491e98768a2c3d 100644 --- a/src/KOKKOS/pair_table_kokkos.h +++ b/src/KOKKOS/pair_table_kokkos.h @@ -54,7 +54,6 @@ class PairTableKokkos : public PairTable { void compute_style(int, int); void settings(int, char **); - void coeff(int, char **); double init_one(int, int); void init_style(); @@ -112,14 +111,7 @@ class PairTableKokkos : public PairTable { typename ArrayTypes<DeviceType>::t_ffloat_2d d_cutsq; virtual void allocate(); - void param_extract(Table *, char *); - void bcast_table(Table *); - void spline_table(Table *); void compute_table(Table *); - void null_table(Table *); - void free_table(Table *); - void spline(double *, double *, int, double, double, double *); - double splint(double *, double *, double *, int, double); typename ArrayTypes<DeviceType>::t_x_array_randomread x; typename ArrayTypes<DeviceType>::t_x_array_const c_x; diff --git a/src/pair_table.h b/src/pair_table.h index 6cfd9df83253e2202bf55c9dbb58f942e0d2c069..bf419c9c806d594878f595eec12d175bc5e171d0 100644 --- a/src/pair_table.h +++ b/src/pair_table.h @@ -63,7 +63,7 @@ class PairTable : public Pair { void param_extract(Table *, char *); void bcast_table(Table *); void spline_table(Table *); - void compute_table(Table *); + virtual void compute_table(Table *); void null_table(Table *); void free_table(Table *); void spline(double *, double *, int, double, double, double *);