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address possible 32-bit integer overflow issues reported by static code analysis

This commit is contained in:
Axel Kohlmeyer 2021-06-27 15:04:01 -04:00
parent e8646f6aaf
commit 5d9b5261fb
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GPG Key ID: D9B44E93BF0C375A
3 changed files with 38 additions and 40 deletions
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2
src/MLIAP/mliap_descriptor_so3.cpp
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@ -221,7 +221,7 @@ void MLIAPDescriptorSO3::compute_descriptors(class MLIAPData *data)
void MLIAPDescriptorSO3::compute_forces(class MLIAPData *data)
{
int npairs = 0;
bigint npairs = 0;
for (int ii = 0; ii < data->nlistatoms; ii++) npairs += data->numneighs[ii];
so3ptr->spectrum_dxdr(data->nlistatoms, data->numneighs, data->jelems, wjelem, data->rij, nmax,

74
src/MLIAP/mliap_so3.cpp
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@ -819,18 +819,18 @@ void MLIAP_SO3::spectrum(int nlocal, int *numneighs, int *jelems, double *wjelem
bigint totaln = 0;
bigint totali;
double Ylm_r, Ylm_i;
int i, ti;
int weight, neighbor;
double x, y, z, r;
double r_int;
int twolmax = 2 * (lmax + 1);
int findex, gindex;
int ipair = 0;
int findex;
bigint gindex;
bigint ipair = 0;
double sfac;
findex = m_nmax * (m_lmax + 1);
for (i = 0; i < nlocal; i++) totaln += numneighs[i];
for (int i = 0; i < nlocal; i++) totaln += numneighs[i];
totali = totaln * m_Nmax * (m_lmax + 1);
memory->destroy(m_sbes_array);
@ -857,16 +857,16 @@ void MLIAP_SO3::spectrum(int nlocal, int *numneighs, int *jelems, double *wjelem
get_rip_array(nlocal, numneighs, rij, nmax, lmax, alpha);
totali = nlocal * ncoefs;
for (i = 0; i < totali; i++) {
totali = (bigint)nlocal * ncoefs;
for (int i = 0; i < totali; i++) {
m_plist_r[i] = 0.0;
m_plist_i[i] = 0.0;
}
for (int ii = 0; ii < nlocal; ii++) {
totali = nmax * m_numYlms;
totali = (bigint)nmax * m_numYlms;
for (ti = 0; ti < totali; ti++) {
for (bigint ti = 0; ti < totali; ti++) {
m_clisttot_r[ti] = 0.0;
m_clisttot_i[ti] = 0.0;
}
@ -883,12 +883,12 @@ void MLIAP_SO3::spectrum(int nlocal, int *numneighs, int *jelems, double *wjelem
r = sqrt(x * x + y * y + z * z);
if (r < SMALL) continue;
totali = nmax * m_numYlms;
for (ti = 0; ti < totali; ti++) {
totali = (bigint)nmax * m_numYlms;
for (bigint ti = 0; ti < totali; ti++) {
m_clist_r[ti] = 0.0;
m_clist_i[ti] = 0.0;
}
for (ti = 0; ti < m_idxu_count; ti++) {
for (bigint ti = 0; ti < m_idxu_count; ti++) {
m_ulist_r[ti] = 0.0;
m_ulist_i[ti] = 0.0;
}
@ -914,18 +914,17 @@ void MLIAP_SO3::spectrum(int nlocal, int *numneighs, int *jelems, double *wjelem
}
}
totali = nmax * m_numYlms;
for (int tn = 0; tn < totali; tn++) {
totali = (bigint)nmax * m_numYlms;
for (bigint tn = 0; tn < totali; tn++) {
m_clist_r[tn] = m_clist_r[tn] * double(weight);
m_clist_i[tn] = m_clist_i[tn] * double(weight);
}
for (int tn = 0; tn < totali; tn++) {
for (bigint tn = 0; tn < totali; tn++) {
m_clisttot_r[tn] += m_clist_r[tn];
m_clisttot_i[tn] += m_clist_i[tn];
}
}
compute_pi(nmax, lmax, m_clisttot_r, m_clisttot_i, m_numYlms, m_plist_r, m_plist_i, ncoefs, ii);
}
@ -935,7 +934,7 @@ void MLIAP_SO3::spectrum(int nlocal, int *numneighs, int *jelems, double *wjelem
/* ---------------------------------------------------------------------- */
void MLIAP_SO3::spectrum_dxdr(int nlocal, int *numneighs, int *jelems, double *wjelem, double **rij,
int nmax, int lmax, double rcut, double alpha, int npairs, int ncoefs)
int nmax, int lmax, double rcut, double alpha, bigint npairs, int ncoefs)
{
bigint totaln = 0;
bigint totali;
@ -946,15 +945,14 @@ void MLIAP_SO3::spectrum_dxdr(int nlocal, int *numneighs, int *jelems, double *w
double dexpfac[3];
double dfact[6];
int i, ti;
double xcov0_r, xcov0_i, xcovpl1_r, xcovpl1_i, xcovm1_r, xcovm1_i;
double comj_i;
double r_int;
double r_int_temp;
double oneofr;
int findex, gindex;
int findex;
bigint gindex;
int numps, weight, neighbor;
@ -966,7 +964,7 @@ void MLIAP_SO3::spectrum_dxdr(int nlocal, int *numneighs, int *jelems, double *w
findex = m_nmax * (m_lmax + 1);
for (i = 0; i < nlocal; i++) totaln += numneighs[i];
for (int i = 0; i < nlocal; i++) totaln += numneighs[i];
totali = totaln * m_Nmax * (m_lmax + 1);
memory->destroy(m_sbes_array);
@ -988,7 +986,7 @@ void MLIAP_SO3::spectrum_dxdr(int nlocal, int *numneighs, int *jelems, double *w
totali = npairs * ncoefs * 3;
for (i = 0; i < totali; i++) {
for (int i = 0; i < totali; i++) {
m_dplist_r[i] = 0.0;
m_dplist_i[i] = 0.0;
}
@ -1004,7 +1002,7 @@ void MLIAP_SO3::spectrum_dxdr(int nlocal, int *numneighs, int *jelems, double *w
for (int ii = 0; ii < nlocal; ii++) {
totali = nmax * m_numYlms;
for (ti = 0; ti < totali; ti++) {
for (bigint ti = 0; ti < totali; ti++) {
m_clisttot_r[ti] = 0.0;
m_clisttot_i[ti] = 0.0;
}
@ -1024,12 +1022,12 @@ void MLIAP_SO3::spectrum_dxdr(int nlocal, int *numneighs, int *jelems, double *w
if (r < SMALL) continue;
totali = nmax * m_numYlms;
for (ti = 0; ti < totali; ti++) {
for (bigint ti = 0; ti < totali; ti++) {
m_clist_r[ti] = 0.0;
m_clist_i[ti] = 0.0;
}
for (ti = 0; ti < m_idxu_count; ti++) {
for (bigint ti = 0; ti < m_idxu_count; ti++) {
m_ulist_r[ti] = 0.0;
m_ulist_i[ti] = 0.0;
}
@ -1056,12 +1054,12 @@ void MLIAP_SO3::spectrum_dxdr(int nlocal, int *numneighs, int *jelems, double *w
}
totali = nmax * m_numYlms;
for (int tn = 0; tn < totali; tn++) {
for (bigint tn = 0; tn < totali; tn++) {
m_clist_r[tn] = m_clist_r[tn] * double(weight);
m_clist_i[tn] = m_clist_i[tn] * double(weight);
}
for (int tn = 0; tn < totali; tn++) {
for (bigint tn = 0; tn < totali; tn++) {
m_clisttot_r[tn] += m_clist_r[tn];
m_clisttot_i[tn] += m_clist_i[tn];
}
@ -1080,13 +1078,13 @@ void MLIAP_SO3::spectrum_dxdr(int nlocal, int *numneighs, int *jelems, double *w
r = sqrt(x * x + y * y + z * z);
if (r < SMALL) continue;
totali = nmax * m_numYlms * 3;
for (int tn = 0; tn < totali; tn++) {
totali = (bigint) nmax * m_numYlms * 3;
for (bigint tn = 0; tn < totali; tn++) {
m_dclist_r[tn] = 0.0;
m_dclist_i[tn] = 0.0;
}
for (ti = 0; ti < m_idxu_count; ti++) {
for (int ti = 0; ti < m_idxu_count; ti++) {
m_ulist_r[ti] = 0.0;
m_ulist_i[ti] = 0.0;
}
@ -1098,8 +1096,8 @@ void MLIAP_SO3::spectrum_dxdr(int nlocal, int *numneighs, int *jelems, double *w
rvec[0] = x;
rvec[1] = y;
rvec[2] = z;
totali = (lmax + 2) * (lmax + 2);
for (int tn = 0; tn < totali; tn++) {
totali = ((bigint)lmax + 2) * (lmax + 2);
for (bigint tn = 0; tn < totali; tn++) {
m_Ylms_r[tn] = 0.0;
m_Ylms_i[tn] = 0.0;
}
@ -1113,8 +1111,8 @@ void MLIAP_SO3::spectrum_dxdr(int nlocal, int *numneighs, int *jelems, double *w
}
}
totali = (lmax + 1) * (lmax + 1) * 3;
for (int tn = 0; tn < totali; tn++) {
totali = ((bigint)lmax + 1) * (lmax + 1) * 3;
for (bigint tn = 0; tn < totali; tn++) {
m_dYlm_r[tn] = 0.0;
m_dYlm_i[tn] = 0.0;
}
@ -1221,19 +1219,19 @@ void MLIAP_SO3::spectrum_dxdr(int nlocal, int *numneighs, int *jelems, double *w
}
/////// end compute_carray_wD //////////////////
totali = nmax * m_numYlms * 3;
for (int tn = 0; tn < totali; tn++) {
totali = (bigint)nmax * m_numYlms * 3;
for (bigint tn = 0; tn < totali; tn++) {
m_dclist_r[tn] = m_dclist_r[tn] * double(weight);
m_dclist_i[tn] = m_dclist_i[tn] * double(weight);
}
totali = numps * 3;
for (ti = 0; ti < totali; ti++) m_tempdp_r[ti] = 0.0;
totali = (bigint)numps * 3;
for (bigint ti = 0; ti < totali; ti++) m_tempdp_r[ti] = 0.0;
compute_dpidrj(nmax, lmax, m_clisttot_r, m_clisttot_i, m_numYlms, m_dclist_r, m_dclist_i,
m_numYlms, 3, m_tempdp_r, 3);
for (int tn = 0; tn < totali; tn++)
for (bigint tn = 0; tn < totali; tn++)
m_dplist_r[((idpair - 1) * (numps * 3)) + tn] += m_tempdp_r[tn];
} //for(neighbor=0;neighbor<numneighs[ii];neighbor++){

2
src/MLIAP/mliap_so3.h
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@ -52,7 +52,7 @@ class MLIAP_SO3 : protected Pointers {
void spectrum(int nlocal, int *numneighs, int *jelems, double *wjelem, double **rij, int nmax,
int lmax, double rcut, double alpha, int ncoefs);
void spectrum_dxdr(int nlocal, int *numneighs, int *jelems, double *wjelem, double **rij,
int nmax, int lmax, double rcut, double alpha, int npairs, int ncoefs);
int nmax, int lmax, double rcut, double alpha, bigint npairs, int ncoefs);
private:
double Cosine(double Rij, double Rc);