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Silence some warnings

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This commit is contained in:
Sebastian Hütter
2018-09-25 11:14:42 +02:00
parent de010551cf
commit aefdcd0f94
3 changed files with 8 additions and 8 deletions
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5
src/USER-MEAMC/meam_dens_init.cpp
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@ -101,7 +101,7 @@ MEAM::getscreen(int i, double* scrfcn, double* dscrfcn, double* fcpair, double**
double xjtmp, yjtmp, zjtmp, delxik, delyik, delzik, rik2 /*,rik*/;
double xktmp, yktmp, zktmp, delxjk, delyjk, delzjk, rjk2 /*,rjk*/;
double xik, xjk, sij, fcij, sfcij, dfcij, sikj, dfikj, cikj;
double Cmin, Cmax, delc, /*ebound,*/ rbound, a, coef1, coef2;
double Cmin, Cmax, delc, /*ebound,*/ a, coef1, coef2;
double dCikj;
double rnorm, fc, dfc, drinv;
@ -129,6 +129,7 @@ MEAM::getscreen(int i, double* scrfcn, double* dscrfcn, double* fcpair, double**
rij2 = delxij * delxij + delyij * delyij + delzij * delzij;
rij = sqrt(rij2);
const double rbound = this->ebound_meam[elti][eltj] * rij2;
if (rij > this->rc_meam) {
fcij = 0.0;
dfcij = 0.0;
@ -138,7 +139,6 @@ MEAM::getscreen(int i, double* scrfcn, double* dscrfcn, double* fcpair, double**
sij = 1.0;
// if rjk2 > ebound*rijsq, atom k is definitely outside the ellipse
const double rbound = this->ebound_meam[elti][eltj] * rij2;
for (kn = 0; kn < numneigh_full; kn++) {
k = firstneigh_full[kn];
eltk = fmap[type[k]];
@ -193,7 +193,6 @@ MEAM::getscreen(int i, double* scrfcn, double* dscrfcn, double* fcpair, double**
if (iszero(sfcij) || iszero(sfcij - 1.0))
goto LABEL_100;
rbound = this->ebound_meam[elti][eltj] * rij2;
for (kn = 0; kn < numneigh_full; kn++) {
k = firstneigh_full[kn];
if (k == j) continue;

2
src/USER-MEAMC/meam_funcs.cpp
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@ -87,7 +87,7 @@ MEAM::dG_gam(const double gamma, const int ibar, double& dG) const
// e.g. gsmooth_factor is 99, {:
// gsmooth_switchpoint = -0.99
// G = 0.01*(-0.99/gamma)**99
double G = 1 / (gsmooth_factor + 1) * pow((gsmooth_switchpoint / gamma), gsmooth_factor);
G = 1 / (gsmooth_factor + 1) * pow((gsmooth_switchpoint / gamma), gsmooth_factor);
G = sqrt(G);
dG = -gsmooth_factor * G / (2.0 * gamma);
return G;

9
src/USER-MEAMC/pair_meamc.cpp
View File

@ -206,7 +206,7 @@ void PairMEAMC::settings(int narg, char **/*arg*/)
void PairMEAMC::coeff(int narg, char **arg)
{
int i,j,m,n;
int m,n;
if (!allocated) allocate();
@ -222,7 +222,7 @@ void PairMEAMC::coeff(int narg, char **arg)
// elements = list of unique element names
if (nelements) {
for (i = 0; i < nelements; i++) delete [] elements[i];
for (int i = 0; i < nelements; i++) delete [] elements[i];
delete [] elements;
delete [] mass;
}
@ -231,7 +231,7 @@ void PairMEAMC::coeff(int narg, char **arg)
elements = new char*[nelements];
mass = new double[nelements];
for (i = 0; i < nelements; i++) {
for (int i = 0; i < nelements; i++) {
n = strlen(arg[i+3]) + 1;
elements[i] = new char[n];
strcpy(elements[i],arg[i+3]);
@ -247,8 +247,9 @@ void PairMEAMC::coeff(int narg, char **arg)
// read args that map atom types to MEAM elements
// map[i] = which element the Ith atom type is, -1 if not mapped
for (i = 4 + nelements; i < narg; i++) {
for (int i = 4 + nelements; i < narg; i++) {
m = i - (4+nelements) + 1;
int j;
for (j = 0; j < nelements; j++)
if (strcmp(arg[i],elements[j]) == 0) break;
if (j < nelements) map[m] = j;