Commit 8ce7c691 authored by Jan Oliver Oelerich's avatar Jan Oliver Oelerich

The potential at atomic cores is now set to the neighboring grid point. This...

The potential at atomic cores is now set to the neighboring grid point. This is somewhat arbitrary, but whatevs.
parent 1855da17
......@@ -126,7 +126,7 @@ namespace stemsalabim { namespace atomic {
double factor = pi / (2 * _cutoff * 0.15);
double tapering_radius = 0.85 * _cutoff;
v[0] = feKirklandReal(0.5 / _grating, element);
v[0] = feKirklandReal(1.0 / _grating, element);
for(unsigned int i = 1; i < cache_len; ++i) {
double distance = i / _grating;
v[i] = feKirklandReal(distance, element);
......
......@@ -22,7 +22,7 @@
#include "catch.hpp"
#include <cstdio>
#include <string>
#include <netcdf>
#include <netcdf.h>
#include <iostream>
#include "../src/utilities/netcdf_utils.hpp"
......
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