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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 Num_ESM;
the number of atoms whose the exchange splitting
matrices are calculated
*******************************************************/
int Num_ESM;
/*******************************************************
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;
/*******************************************************
int *ESM_Atoms;
atoms for calculating exchange splitting matrix
size: ESM_Atoms[Num_ESM]
*******************************************************/
int *ESM_Atoms;
/*******************************************************
double *****ESM;
exchange splitting matrix
size: ESM[Num_ESM][FNAN][FNAN][tno0][tno1]
*******************************************************/
double *****ESM;
/*******************************************************
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[]);
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