force_stress_arrays.h

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#ifndef FORCESTRESS_ARRAYS_H 
#define FORCESTRESS_ARRAYS_H
 
class ForceStressArrays
{
    public:
 
    ForceStressArrays(){};
    ~ForceStressArrays(){};
 
    //-----------------------------------------
    // force in LCAO
    // used in gamma only algorithm.
    //-----------------------------------------
    double* DSloc_x;
    double* DSloc_y;
    double* DSloc_z;
 
    //-----------------------------------------
    // force in LCAO
    // used in k-points algorithm.
    //-----------------------------------------
    double* DSloc_Rx;
    double* DSloc_Ry;
    double* DSloc_Rz;
 
    //-----------------------------------------
    // dT + part of dVNL
    // used in gamma only algorithm.
    //-----------------------------------------
    double* DHloc_fixed_x;
    double* DHloc_fixed_y;
    double* DHloc_fixed_z;
 
    //-----------------------------------------
    // dT + part of dVNL
    // used in kpoint algorithm.
    //-----------------------------------------
    double* DHloc_fixedR_x;
    double* DHloc_fixedR_y;
    double* DHloc_fixedR_z;
 
    //----------------------------------------
    // r_mu - r_nu
    //----------------------------------------
 
    double* DH_r;//zhengdy added 2017-07
 
    double* stvnl11;
    double* stvnl12;
    double* stvnl13;
    double* stvnl22;
    double* stvnl23;
    double* stvnl33;
 
    double* DSloc_11;
    double* DSloc_12;
    double* DSloc_13;
    double* DSloc_22;
    double* DSloc_23;
    double* DSloc_33;
 
    double* DHloc_fixed_11;
    double* DHloc_fixed_12;
    double* DHloc_fixed_13;
    double* DHloc_fixed_22;
    double* DHloc_fixed_23;
    double* DHloc_fixed_33;
 
};
 
#endif