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avoid uninitialized data for using ewald/disp with lj only

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Axel Kohlmeyer
2016-11-01 16:48:30 -04:00
parent e13e4031cf
commit c8f4b55588
1 changed files with 3 additions and 0 deletions
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3
src/KSPACE/ewald_disp.cpp
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@ -141,6 +141,7 @@ void EwaldDisp::init()
init_coeffs();
init_coeff_sums();
if (function[0]) qsum_qsq();
else qsqsum = qsum = 0.0;
natoms_original = atom->natoms;
// turn off coulombic if no charge
@ -152,6 +153,7 @@ void EwaldDisp::init()
}
double bsbsum = 0.0;
M2 = 0.0;
if (function[1]) bsbsum = sum[1].x2;
if (function[2]) bsbsum = sum[2].x2;
@ -526,6 +528,7 @@ void EwaldDisp::init_coeff_sums()
Sum sum_local[EWALD_MAX_NSUMS];
memset(sum_local, 0, EWALD_MAX_NSUMS*sizeof(Sum));
memset(sum, 0, EWALD_MAX_NSUMS*sizeof(Sum));
// now perform qsum and qsq via parent qsum_qsq()