Quantities¶
#include "Spirit/Quantities.h"
Quantity_Get_Magnetization¶
void Quantity_Get_Magnetization(State * state, float m[3], int idx_image=-1, int idx_chain=-1)
Total Magnetization
Quantity_Get_Topological_Charge¶
float Quantity_Get_Topological_Charge(State * state, int idx_image=-1, int idx_chain=-1)
Topological Charge
Quantity_Get_Grad_Force_MinimumMode¶
void Quantity_Get_Grad_Force_MinimumMode(State * state, float * gradient, float * eval, float * mode, float * forces, int idx_image=-1, int idx_chain=-1)
Minimum mode following information
Quantity_Get_HTST_Prefactor¶
float Quantity_Get_HTST_Prefactor(State * state, int idx_image_minimum, int idx_image_sp, int idx_chain=-1)
HTST Prefactor for transition from minimum to saddle point.
Note that the method assumes you gave it correct images, where the gradient is zero and which correspond to a minimum and a saddle point respectively.