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Commit JT 033020

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- modified all spin pairs (match nve)
- correct doc min_modify
- correct code max norm (square values)
- added draft nvt validation
This commit is contained in:
julient31
2020-03-30 08:09:11 -06:00
parent a739b8c6b7
commit 51e3f9dcda
28 changed files with 30374 additions and 74 deletions
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6
src/min.cpp
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@ -902,13 +902,13 @@ double Min::fnorm_inf()
double local_norm_inf = 0.0;
for (i = 0; i < nvec; i++)
local_norm_inf = MAX(fabs(fvec[i]),local_norm_inf);
local_norm_inf = MAX(fvec[i]*fvec[i],local_norm_inf);
if (nextra_atom) {
for (int m = 0; m < nextra_atom; m++) {
fatom = fextra_atom[m];
n = extra_nlen[m];
for (i = 0; i < n; i++)
local_norm_inf = MAX(fabs(fatom[i]),local_norm_inf);
local_norm_inf = MAX(fatom[i]*fatom[i],local_norm_inf);
}
}
@ -917,7 +917,7 @@ double Min::fnorm_inf()
if (nextra_global)
for (i = 0; i < nextra_global; i++)
norm_inf = MAX(fabs(fextra[i]),norm_inf);
norm_inf = MAX(fextra[i]*fextra[i],norm_inf);
return norm_inf;
}