Clexulator_Draft.hh

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#ifndef MYCLEX1_CLEXULATOR_HH
#define MYCLEX1_CLEXULATOR_HH
 
namespace CASM {
class Configuration;
// PROJECTNAME: MYCLEX1
 
namespace MYCLEX1 {
 
/****  PRIM  ***
 cubic ZrH2
 4.821393
   0.000    0.500    0.500
   0.500    0.000    0.500
   0.500    0.500    0.000
   Zr   H
   1   2
   Selective Dynamics
   Direct
   0.0000000000000000  0.0000000000000000  0.0000000000000000 Zr Ni Ti
   0.2500000000000000  0.2500000000000000  0.2500000000000000 H Va
   0.7500000000000000  0.7500000000000000  0.7500000000000000 H Va
**/
 
class Clexulator {
 private:
  // number of sites in the supercell, and number of sites in the neighborhood
  int m_site_N, m_nlist_N;
 
  // Pointer to memory block that holds current nlist
  const int *m_nlist_ptr;
 
  // Define const lookup table for discrete variables.
  // they get initialized in constructor
  // occfunc_B_M -> B is basis index and M is basis function index
  const double[3] m_occfunc_0_0, m_occfunc_0_1;
  const double[2] m_occfunc_1_0;
  const double[2] m_occfunc_2_0;
 
  // Pointer to memory block that hold occupation DoF values
  const int *m_occ_ptr;
 
  // Pointers to memory blocks that hold occupation DoF values
  const double *m_xdisp_ptr;
  const double *m_ydisp_ptr;
  const double *m_zdisp_ptr;
 
  // Pointer to memory block that holds cluster variables
  // These should probably get calculated externally in a separate Clexulator
  const double *m_c_var_ptr;
 
 public:
  int nlist_size() const { return m_nlist_N; };
  int supercell_size() const { return m_site_N; };
  void set_supercell_size(int _site_N){m_site_N = _site_N};
 
  // populate internal nlist pointer for
  void set_nlist(const int *_nlist_ptr) const;
 
  void calc_point_corr(double *corr_out);
 
  void set_occ(const int *_occ_ptr) const;
  void set_xdisp(const double *_occ_ptr) const;
  void set_ydisp(const double *_occ_ptr) const;
  void set_zdisp(const double *_occ_ptr) const;
  void set_cvar(const int *_occ_ptr) const;
 
  double eval_0_bfunc_2_4_0_0();
  double eval_0_bfunc_2_4_0_1();
  double eval_0_bfunc_2_4_0_2();
  double eval_0_bfunc_2_4_0_3();
 
  double eval_0_docc_func_0_0_bfunc_2_4_0_3();
  double eval_0_docc_func_0_1_bfunc_2_4_0_3();
};
 
const double ClexClust::sitefunc_0_0 = {-1.0, 0.0, 1.0};
const double ClexClust::sitefunc_0_1 = {1.0, 0.0, 1.0};
const double ClexClust::sitefunc_1_0 = {-1.0, 1.0};
const double ClexClust::sitefunc_2_0 = {-1.0, 1.0};
 
// ClustClust_W_X_Y -> W is number of sites, X is linear orbit index, Y is equiv
// index
class ClexClust_3_5_0 : public ClexClust {
 private:
  int[3] nlist_ind;
  int[3] b_ind;
  double[6] clustvar1;
 
 public:
  void preprocess(Configuration &config, int site_ind);
  double eval(Configuration &config, int site_ind);
  double dp1_1_eval(Configuration &config, int site_ind);
  double dp1_1_eval(Configuration &config, int site_ind);
  double dp1_1_eval(Configuration &config, int site_ind);
}
#endif