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more consistent formatting of for/while loops and if statements

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This commit is contained in:
Axel Kohlmeyer
2020-12-30 09:01:37 -05:00
parent eef28b58ab
commit 382ade15fe
345 changed files with 4259 additions and 4259 deletions
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36
src/compute_orientorder_atom.cpp
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@ -440,16 +440,16 @@ void ComputeOrientOrderAtom::calc_boop(double **rlist,
for (int il = 0; il < nqlist; il++) {
int l = qlist[il];
for(int m = 0; m < 2*l+1; m++) {
for (int m = 0; m < 2*l+1; m++) {
qnm_r[il][m] = 0.0;
qnm_i[il][m] = 0.0;
}
}
for(int ineigh = 0; ineigh < ncount; ineigh++) {
for (int ineigh = 0; ineigh < ncount; ineigh++) {
const double * const r = rlist[ineigh];
double rmag = dist(r);
if(rmag <= MY_EPSILON) {
if (rmag <= MY_EPSILON) {
return;
}
@ -457,7 +457,7 @@ void ComputeOrientOrderAtom::calc_boop(double **rlist,
double expphi_r = r[0];
double expphi_i = r[1];
double rxymag = sqrt(expphi_r*expphi_r+expphi_i*expphi_i);
if(rxymag <= MY_EPSILON) {
if (rxymag <= MY_EPSILON) {
expphi_r = 1.0;
expphi_i = 0.0;
} else {
@ -476,14 +476,14 @@ void ComputeOrientOrderAtom::calc_boop(double **rlist,
qnm_r[il][l] += polar_prefactor(l, 0, costheta);
double expphim_r = expphi_r;
double expphim_i = expphi_i;
for(int m = 1; m <= +l; m++) {
for (int m = 1; m <= +l; m++) {
double prefactor = polar_prefactor(l, m, costheta);
double ylm_r = prefactor * expphim_r;
double ylm_i = prefactor * expphim_i;
qnm_r[il][m+l] += ylm_r;
qnm_i[il][m+l] += ylm_i;
if(m & 1) {
if (m & 1) {
qnm_r[il][-m+l] -= ylm_r;
qnm_i[il][-m+l] += ylm_i;
} else {
@ -504,7 +504,7 @@ void ComputeOrientOrderAtom::calc_boop(double **rlist,
double facn = 1.0 / ncount;
for (int il = 0; il < nqlist; il++) {
int l = qlist[il];
for(int m = 0; m < 2*l+1; m++) {
for (int m = 0; m < 2*l+1; m++) {
qnm_r[il][m] *= facn;
qnm_i[il][m] *= facn;
}
@ -518,7 +518,7 @@ void ComputeOrientOrderAtom::calc_boop(double **rlist,
int l = qlist[il];
double qnormfac = sqrt(MY_4PI/(2*l+1));
double qm_sum = 0.0;
for(int m = 0; m < 2*l+1; m++)
for (int m = 0; m < 2*l+1; m++)
qm_sum += qnm_r[il][m]*qnm_r[il][m] + qnm_i[il][m]*qnm_i[il][m];
qn[jj++] = qnormfac * sqrt(qm_sum);
}
@ -530,8 +530,8 @@ void ComputeOrientOrderAtom::calc_boop(double **rlist,
for (int il = 0; il < nqlist; il++) {
int l = qlist[il];
double wlsum = 0.0;
for(int m1 = 0; m1 < 2*l+1; m1++) {
for(int m2 = MAX(0,l-m1); m2 < MIN(2*l+1,3*l-m1+1); m2++) {
for (int m1 = 0; m1 < 2*l+1; m1++) {
for (int m2 = MAX(0,l-m1); m2 < MIN(2*l+1,3*l-m1+1); m2++) {
int m = m1 + m2 - l;
double qm1qm2_r = qnm_r[il][m1]*qnm_r[il][m2] - qnm_i[il][m1]*qnm_i[il][m2];
double qm1qm2_i = qnm_r[il][m1]*qnm_i[il][m2] + qnm_i[il][m1]*qnm_r[il][m2];
@ -550,8 +550,8 @@ void ComputeOrientOrderAtom::calc_boop(double **rlist,
for (int il = 0; il < nqlist; il++) {
int l = qlist[il];
double wlsum = 0.0;
for(int m1 = 0; m1 < 2*l+1; m1++) {
for(int m2 = MAX(0,l-m1); m2 < MIN(2*l+1,3*l-m1+1); m2++) {
for (int m1 = 0; m1 < 2*l+1; m1++) {
for (int m2 = MAX(0,l-m1); m2 < MIN(2*l+1,3*l-m1+1); m2++) {
int m = m1 + m2 - l;
double qm1qm2_r = qnm_r[il][m1]*qnm_r[il][m2] - qnm_i[il][m1]*qnm_i[il][m2];
double qm1qm2_i = qnm_r[il][m1]*qnm_i[il][m2] + qnm_i[il][m1]*qnm_r[il][m2];
@ -575,14 +575,14 @@ void ComputeOrientOrderAtom::calc_boop(double **rlist,
int il = iqlcomp;
int l = qlcomp;
if (qn[il] < QEPSILON)
for(int m = 0; m < 2*l+1; m++) {
for (int m = 0; m < 2*l+1; m++) {
qn[jj++] = 0.0;
qn[jj++] = 0.0;
}
else {
double qnormfac = sqrt(MY_4PI/(2*l+1));
double qnfac = qnormfac/qn[il];
for(int m = 0; m < 2*l+1; m++) {
for (int m = 0; m < 2*l+1; m++) {
qn[jj++] = qnm_r[il][m] * qnfac;
qn[jj++] = qnm_i[il][m] * qnfac;
}
@ -663,8 +663,8 @@ void ComputeOrientOrderAtom::init_clebsch_gordan()
idxcg_count = 0;
for (int il = 0; il < nqlist; il++) {
int l = qlist[il];
for(int m1 = 0; m1 < 2*l+1; m1++)
for(int m2 = MAX(0,l-m1); m2 < MIN(2*l+1,3*l-m1+1); m2++)
for (int m1 = 0; m1 < 2*l+1; m1++)
for (int m2 = MAX(0,l-m1); m2 < MIN(2*l+1,3*l-m1+1); m2++)
idxcg_count++;
}
idxcg_max = idxcg_count;
@ -673,9 +673,9 @@ void ComputeOrientOrderAtom::init_clebsch_gordan()
idxcg_count = 0;
for (int il = 0; il < nqlist; il++) {
int l = qlist[il];
for(int m1 = 0; m1 < 2*l+1; m1++) {
for (int m1 = 0; m1 < 2*l+1; m1++) {
aa2 = m1 - l;
for(int m2 = MAX(0,l-m1); m2 < MIN(2*l+1,3*l-m1+1); m2++) {
for (int m2 = MAX(0,l-m1); m2 < MIN(2*l+1,3*l-m1+1); m2++) {
bb2 = m2 - l;
m = aa2 + bb2 + l;