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Finalized boxrelax option

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Julien Guénolé
2017-08-16 16:54:49 +02:00
parent a2cf4e98b7
commit 6345e6b760
4 changed files with 146 additions and 15 deletions
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6
src/min.h
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@ -65,10 +65,12 @@ class Min : protected Pointers {
double tmax,tmin; // timestep multiplicators max, min
int integrator; // Newton integration: euler, leapfrog, verlet...
int halfstepback_flag; // half step backward when v.f <= 0.0
double relaxbox_modulus; // Bulk modulus used for box relax
double relaxbox_mod; // Bulk modulus used for box relax
double relaxbox_rate; // for box relaxation to 0 pressure
int relaxbox_flag; // 1: box relaxation iso; 2: axial
int relaxbox_flag; // 1: box relaxation iso; 2: aniso
double ptol; // pressure threshold for boxrelax
int p_flag[3];
int dimension;
int nelist_global,nelist_atom; // # of PE,virial computes to check
int nvlist_global,nvlist_atom;