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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15468 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2016-08-10 14:59:04 +00:00
parent b3364ae943
commit 639ea6c396
13 changed files with 42 additions and 21 deletions
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5
src/min_hftn.cpp
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@ -138,8 +138,11 @@ void MinHFTN::setup_style()
//---- ALLOCATE MEMORY FOR EXTRA GLOBAL DEGREES OF FREEDOM.
//---- THE FIX MODULE TAKES CARE OF THE FIRST VECTOR, X0 (XK).
if (nextra_global) {
for (int i = 1; i < NUM_HFTN_ATOM_BASED_VECTORS; i++)
for (int i = 1; i < NUM_HFTN_ATOM_BASED_VECTORS; i++) {
_daExtraGlobal[i] = new double[nextra_global];
for (int j = 0; j < nextra_global; j++)
_daExtraGlobal[i][j] = 0.0;
}
}
//---- ALLOCATE MEMORY FOR EXTRA PER-ATOM DEGREES OF FREEDOM.