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Change final displace atom to reset atom to save on memory and computation

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Sievers
2020-02-27 11:31:33 -07:00
parent 236535f61b
commit 35f4a62566
2 changed files with 10 additions and 7 deletions
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src/fix_numdiff.h
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@ -49,11 +49,14 @@ private:
double **numdiff_forces; // finite diff forces
double **temp_f; // original forces
double position;
double image;
double update_energy(int vflag);
void force_clear(double **forces);
void create_groupmap();
void displace_atom(int local_idx, int direction, int magnitude);
void reset_atom_position(int local_idx, int direction, double position);
void reset_atom_position(int local_idx, int direction);
void calculate_forces(int vflag);
};