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removed dead code, reformat

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This commit is contained in:
Axel Kohlmeyer
2021-09-16 00:55:30 -04:00
parent 761e519a15
commit ef8a0e5005
4 changed files with 16 additions and 31 deletions
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1
src/MANYBODY/pair_eim.cpp
View File

@ -231,7 +231,6 @@ void PairEIM::compute(int eflag, int vflag)
for (ii = 0; ii < inum; ii++) {
i = ilist[ii];
itype = type[i];
if (eflag) {
phi = 0.5*rho[i]*fp[i];
if (eflag_global) eng_vdwl += phi;

5
src/MANYBODY/pair_tersoff_table.cpp
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@ -296,7 +296,6 @@ void PairTersoffTable::compute(int eflag, int vflag)
k &= NEIGHMASK;
ktype = map[type[k]];
ikparam = elem3param[itype][ktype][ktype];
ijkparam = elem3param[itype][jtype][ktype];
dr_ik[0] = xtmp -x[k][0];
dr_ik[1] = ytmp -x[k][1];
@ -321,7 +320,6 @@ void PairTersoffTable::compute(int eflag, int vflag)
k &= NEIGHMASK;
ktype = map[type[k]];
ikparam = elem3param[itype][ktype][ktype];
ijkparam = elem3param[itype][jtype][ktype];
dr_ik[0] = xtmp -x[k][0];
dr_ik[1] = ytmp -x[k][1];
@ -380,7 +378,6 @@ void PairTersoffTable::compute(int eflag, int vflag)
k &= NEIGHMASK;
ktype = map[type[k]];
ikparam = elem3param[itype][ktype][ktype];
ijkparam = elem3param[itype][jtype][ktype];
dr_ik[0] = xtmp -x[k][0];
dr_ik[1] = ytmp -x[k][1];
@ -442,7 +439,6 @@ void PairTersoffTable::compute(int eflag, int vflag)
k &= NEIGHMASK;
ktype = map[type[k]];
ikparam = elem3param[itype][ktype][ktype];
ijkparam = elem3param[itype][jtype][ktype];
dr_ik[0] = xtmp -x[k][0];
dr_ik[1] = ytmp -x[k][1];
@ -583,7 +579,6 @@ void PairTersoffTable::allocateGrids()
memory->create(gtetaFunction,nelements,numGridPointsGtetaFunction,"tersofftable:gtetaFunction");
memory->create(gtetaFunctionDerived,nelements,numGridPointsGtetaFunction,"tersofftable:gtetaFunctionDerived");
r = minArgumentExponential;
for (i=0; i<nelements; i++) {
r = -1.0;
deltaArgumentGtetaFunction = 1.0 / GRIDDENSITY_GTETA;

4
src/MC/fix_bond_create.cpp
View File

@ -166,7 +166,7 @@ FixBondCreate::FixBondCreate(LAMMPS *lmp, int narg, char **arg) :
// bondcount values will be initialized in setup()
bondcount = nullptr;
grow_arrays(atom->nmax);
FixBondCreate::grow_arrays(atom->nmax);
atom->add_callback(Atom::GROW);
countflag = 0;
@ -1430,7 +1430,7 @@ double FixBondCreate::memory_usage()
{
int nmax = atom->nmax;
double bytes = (double)nmax * sizeof(int);
bytes = 2*nmax * sizeof(tagint);
bytes += 2*nmax * sizeof(tagint);
bytes += (double)nmax * sizeof(double);
return bytes;
}

37
src/MEAM/meam_setup_done.cpp
View File

@ -22,8 +22,7 @@
using namespace LAMMPS_NS;
void
MEAM::meam_setup_done(double* cutmax)
void MEAM::meam_setup_done(double* cutmax)
{
int nv2, nv3, m, n, p;
@ -99,8 +98,7 @@ MEAM::meam_setup_done(double* cutmax)
// ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
// Fill off-diagonal alloy parameters
void
MEAM::alloyparams(void)
void MEAM::alloyparams()
{
int i, j, k;
@ -175,8 +173,7 @@ MEAM::alloyparams(void)
// compute MEAM pair potential for each pair of element types
//
void
MEAM::compute_pair_meam(void)
void MEAM::compute_pair_meam()
{
double r;
int j, a, b, nv2;
@ -320,8 +317,7 @@ MEAM::compute_pair_meam(void)
//----------------------------------------------------------------------c
// Compute MEAM pair potential for distance r, element types a and b
//
double
MEAM::phi_meam(double r, int a, int b)
double MEAM::phi_meam(double r, int a, int b)
{
/*unused:double a1,a2,a12;*/
double t11av, t21av, t31av, t12av, t22av, t32av;
@ -533,8 +529,8 @@ MEAM::phi_meam(double r, int a, int b)
// To avoid nan values of phir due to rapid decrease of b2nn^n or/and
// argument of phi_meam, i.e. r*arat^n, in some cases (3NN dia with low Cmin value)
//
double
MEAM::phi_meam_series(const double scrn, const int Z1, const int Z2, const int a, const int b, const double r, const double arat)
double MEAM::phi_meam_series(const double scrn, const int Z1, const int Z2, const int a, const int b,
const double r, const double arat)
{
double phi_sum = 0.0;
double b2nn, phi_val;
@ -555,8 +551,7 @@ MEAM::phi_meam_series(const double scrn, const int Z1, const int Z2, const int a
//----------------------------------------------------------------------c
// Compute background density for reference structure of each element
void
MEAM::compute_reference_density(void)
void MEAM::compute_reference_density()
{
int a, Z, Z2, errorflag;
double gam, Gbar, shp[3];
@ -594,10 +589,9 @@ MEAM::compute_reference_density(void)
//------------------------------------------------------------------------------c
// Average weighting factors for the reference structure
void
MEAM::get_tavref(double* t11av, double* t21av, double* t31av, double* t12av, double* t22av, double* t32av,
double t11, double t21, double t31, double t12, double t22, double t32, double r, int a,
int b, lattice_t latt)
void MEAM::get_tavref(double* t11av, double* t21av, double* t31av, double* t12av, double* t22av, double* t32av,
double t11, double t21, double t31, double t12, double t22, double t32, double r, int a,
int b, lattice_t latt)
{
double rhoa01, rhoa02, a1, a2, rho01 /*,rho02*/;
@ -650,8 +644,7 @@ MEAM::get_tavref(double* t11av, double* t21av, double* t31av, double* t12av, dou
}
//------------------------------------------------------------------------------c
void
MEAM::get_sijk(double C, int i, int j, int k, double* sijk)
void MEAM::get_sijk(double C, int i, int j, int k, double* sijk)
{
double x;
x = (C - this->Cmin_meam[i][j][k]) / (this->Cmax_meam[i][j][k] - this->Cmin_meam[i][j][k]);
@ -660,9 +653,8 @@ MEAM::get_sijk(double C, int i, int j, int k, double* sijk)
//------------------------------------------------------------------------------c
// Calculate density functions, assuming reference configuration
void
MEAM::get_densref(double r, int a, int b, double* rho01, double* rho11, double* rho21, double* rho31,
double* rho02, double* rho12, double* rho22, double* rho32)
void MEAM::get_densref(double r, int a, int b, double* rho01, double* rho11, double* rho21, double* rho31,
double* rho02, double* rho12, double* rho22, double* rho32)
{
double a1, a2;
double s[3];
@ -858,8 +850,7 @@ MEAM::get_densref(double r, int a, int b, double* rho01, double* rho11, double*
}
void
MEAM::interpolate_meam(int ind)
void MEAM::interpolate_meam(int ind)
{
int j;
double drar;