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Fix IRED for PGI compilers #839

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Merged
drroe merged 2 commits into from
Aug 24, 2020
Merged

Fix IRED for PGI compilers #839

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f483486
Change the way iterator is handled inside inner loop. Previous way wa…
drroe Aug 24, 2020
167f8b3
Revision bump for PGI IRED fix
drroe Aug 24, 2020
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12 changes: 9 additions & 3 deletions src/Analysis_IRED.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -310,7 +310,10 @@ Analysis::RetType Analysis_IRED::Analyze() {
// Loop over SH coords for this l value (real, img)
for (ComplexArray::iterator sh = IredVectors_[vidx]->SphericalHarmonics(Lval).begin();
sh != IredVectors_[vidx]->SphericalHarmonics(Lval).end(); ++sh)
{
//if (mode==0) mprintf("DEBUG: %10li Qvec= %16.8E SH= %16.8E\n", CF-cf_tmp.begin(), Qvec, *sh);
*(CF++) += (Qvec * (*sh));
}
}
}
}
Expand All @@ -336,13 +339,16 @@ Analysis::RetType Analysis_IRED::Analyze() {
double plateau_r = 0;
double plateau_i = 0;
for (int k = 0; k < Nframes*2; k += 2) {
//if (mode==0) mprintf("k= %8i CF= %10li CF0= %16.8E CF1= %16.8E\n", k, CF-cf_tmp.begin(), *CF, *(CF+1));
data1_[k ] = *CF;
plateau_r += *(CF++);
data1_[k+1] = *CF;
plateau_i += *(CF++);
plateau_r += *CF;
data1_[k+1] = *(CF+1);
plateau_i += *(CF+1);
CF += 2;
}
plateau_r /= (double)Nframes;
plateau_i /= (double)Nframes;
//mprintf("DEBUG: mode= %6i Lval= %3i plateau_r= %16.8E plateau_i= %16.8E\n", mode, Lval, plateau_r, plateau_i);
// Calc plateau value of correlation function, Cm(t->T) in Bruschweiler paper (A20)
Plateau[mode] += (plateau_r * plateau_r) + (plateau_i * plateau_i);
// Calc correlation function for this mode and l, Cml(t)
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2 changes: 1 addition & 1 deletion src/Version.h
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Expand Up @@ -12,7 +12,7 @@
* Whenever a number that precedes <revision> is incremented, all subsequent
* numbers should be reset to 0.
*/
#define CPPTRAJ_INTERNAL_VERSION "V4.29.5"
#define CPPTRAJ_INTERNAL_VERSION "V4.29.6"
/// PYTRAJ relies on this
#define CPPTRAJ_VERSION_STRING CPPTRAJ_INTERNAL_VERSION
#endif