File: read_scfout.h

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/*******************************************************
 int atomnun;
  the number of total atoms
*******************************************************/
int atomnum;   

/*******************************************************
 int Catomnun;
  the number of atoms in the central region
*******************************************************/
int Catomnum;

/*******************************************************
 int Latomnun;
  the number of atoms in the left lead
*******************************************************/
int Latomnum;

/*******************************************************
 int Ratomnun;
  the number of atoms in the left lead
*******************************************************/
int Ratomnum;   

/*******************************************************
 int SpinP_switch;
  0: non-spin polarized 
  1: spin polarized
*******************************************************/
int SpinP_switch;

/*******************************************************
 int TCpyCell;
  the total number of periodic cells
*******************************************************/
int TCpyCell;

/*******************************************************
 int Solver;
  method for solving eigenvalue problem
*******************************************************/
int Solver;

/*******************************************************
 double ChemP;
  chemical potential
*******************************************************/
double ChemP;

/*******************************************************
 int Valence_Electrons;
  total number of valence electrons
*******************************************************/
int Valence_Electrons;

/*******************************************************
 double Total_SpinS;
  total value of Spin (2*Total_SpinS = muB)
*******************************************************/
double Total_SpinS;

/*******************************************************
 double E_Temp;
  electronic temperature
*******************************************************/
double E_Temp;

/*******************************************************
 int *Total_NumOrbs; 
 the number of atomic orbitals in each atom
  size: Total_NumOrbs[atomnum+1]
*******************************************************/
int *Total_NumOrbs;

/*******************************************************
 int *FNAN; 
 the number of first neighboring atoms of each atom
  size: FNAN[atomnum+1]
*******************************************************/
int *FNAN;

/*******************************************************
 int **natn; 
  grobal index of neighboring atoms of an atom ct_AN
  size: natn[atomnum+1][FNAN[ct_AN]+1]
*******************************************************/
int **natn;

/*******************************************************
 int **ncn; 
  grobal index for cell of neighboring atoms of
  an atom ct_AN
  size: ncn[atomnum+1][FNAN[ct_AN]+1]
*******************************************************/
int **ncn;

/*******************************************************
 double **atv;
  x,y,and z-components of translation vector of  
  periodically copied cells
  size: atv[TCpyCell+1][4];
*******************************************************/
double **atv;

/*******************************************************
 int **atv_ijk;
  i,j,and j number of periodically copied cells
  size: atv_ijk[TCpyCell+1][4];
*******************************************************/
int **atv_ijk;

/*******************************************************
 double tv[4][4];
  unit cell vectors in Bohr
*******************************************************/
double tv[4][4];

/*******************************************************
 double rtv[4][4]:
  reciprocal unit cell vectors in Bohr^{-1}
  
  note:
   tv_i \dot rtv_j = 2PI * Kronecker's delta_{ij}
*******************************************************/
double rtv[4][4];

/*******************************************************
 double Gxyz[atomnum+1][60];
  atomic coordinates in Bohr
*******************************************************/
double **Gxyz;

/*******************************************************
 double *****Hks;
  Kohn-Sham matrix elements of basis orbitals
  size: Hks[SpinP_switch+1]
           [atomnum+1]
           [FNAN[ct_AN]+1]
           [Total_NumOrbs[ct_AN]]
           [Total_NumOrbs[h_AN]] 
*******************************************************/
double *****Hks;

/*******************************************************
 double *****iHks;
  imaginary Kohn-Sham matrix elements of basis orbitals
  for alpha-alpha, beta-beta, and alpha-beta spin matrices
  of which contributions come from spin-orbit coupling 
  and Hubbard U effective potential.
  size: iHks[3]
            [atomnum+1]
            [FNAN[ct_AN]+1]
            [Total_NumOrbs[ct_AN]]
            [Total_NumOrbs[h_AN]] 
*******************************************************/
double *****iHks;

/*******************************************************
 double ****OLP;
  overlap matrix
  size: OLP[atomnum+1]
           [FNAN[ct_AN]+1]
           [Total_NumOrbs[ct_AN]]
           [Total_NumOrbs[h_AN]] 
*******************************************************/
double ****OLP;

/*******************************************************
 double ****OLPpox;
  overlap matrix with position operator x
  size: OLPpox[atomnum+1]
              [FNAN[ct_AN]+1]
              [Total_NumOrbs[ct_AN]]
              [Total_NumOrbs[h_AN]] 
*******************************************************/
double ****OLPpox;

/*******************************************************
 double ****OLPpoy;
  overlap matrix with position operator y
  size: OLPpoy[atomnum+1]
              [FNAN[ct_AN]+1]
              [Total_NumOrbs[ct_AN]]
              [Total_NumOrbs[h_AN]] 
*******************************************************/
double ****OLPpoy;

/*******************************************************
 double ****OLPpoz;
  overlap matrix with position operator z
  size: OLPpoz[atomnum+1]
              [FNAN[ct_AN]+1]
              [Total_NumOrbs[ct_AN]]
              [Total_NumOrbs[h_AN]] 
*******************************************************/
double ****OLPpoz;

/*******************************************************
 double *****DM;
  overlap matrix
  size: DM[SpinP_switch+1]
          [atomnum+1]
          [FNAN[ct_AN]+1]
          [Total_NumOrbs[ct_AN]]
          [Total_NumOrbs[h_AN]] 
*******************************************************/
double *****DM;

/*******************************************************
 double dipole_moment_core[4];
*******************************************************/
double dipole_moment_core[4];

/*******************************************************
 double dipole_moment_background[4];
*******************************************************/
double dipole_moment_background[4];

void read_scfout(char *argv[]);