1 2 #ifndef ___dcomplex_definition___ 3 typedef struct { double r,i; } dcomplex; 4 #define ___dcomplex_definition___ 5 #endif 6 7 8 #ifndef YOUSO10 9 #define YOUSO10 100 10 #endif 11 12 #ifndef PI 13 #define PI 3.1415926535897932384626 14 #endif 15 16 17 int TRAN_output_hks; 18 int TRAN_output_TranMain; 19 char TRAN_hksoutfilename[YOUSO10]; 20 char TRAN_hksfilename[2][YOUSO10]; 21 22 23 int *TRAN_region; 24 int *TRAN_Original_Id; 25 26 27 28 /* [0] for L, [1] for R */ 29 30 int Order_Lead_Side[2]; 31 int TRAN_grid_bound[2]; 32 33 int TRAN_grid_bound_e[2]; /* not used */ 34 double TRAN_grid_bound_diff[2]; /* not used */ 35 int TRAN_Kspace_grid2; 36 int TRAN_Kspace_grid3; 37 int TRAN_TKspace_grid2; 38 int TRAN_TKspace_grid3; 39 int TRAN_integration; 40 int TRAN_Poisson_flag; 41 int TRAN_FFTE_CpyNum; 42 int TRAN_SCF_Iter_Band; 43 int TRAN_analysis,TRAN_SCF_skip; 44 double TRAN_Poisson_Gpara_Scaling; 45 46 double ScaleSize_e[2]; 47 int SpinP_switch_e[2], atomnum_e[2], SpeciesNum_e[2], Max_FSNAN_e[2]; 48 int TCpyCell_e[2], Matomnum_e[2], MatomnumF_e[2], MatomnumS_e[2]; 49 int *WhatSpecies_e[2]; 50 int *Spe_Total_CNO_e[2]; 51 int *Spe_Total_NO_e[2]; 52 int *FNAN_e[2]; 53 int **natn_e[2]; 54 int **ncn_e[2]; 55 int **atv_ijk_e[2]; 56 double Grid_Origin_e[2][4]; 57 double **Gxyz_e[2]; 58 59 double *****OLP_e[2]; 60 double *****H_e[2]; 61 double ******DM_e[2]; 62 63 double *dDen_Grid_e[2]; 64 double *dVHart_Grid_e[2]; 65 66 int IntNgrid1_e[2]; 67 int Ngrid1_e[2], Ngrid2_e[2], Ngrid3_e[2]; 68 int Num_Cells0_e[2]; 69 70 double tv_e[2][4][4]; /* = Left_tv and Right_tv, merge them ! */ 71 double gtv_e[2][4][4]; 72 73 double ChemP_e[2]; 74 75 76 double **ElectrodeDensity_Grid[2]; 77 double *ElectrodeADensity_Grid[2]; 78 double *ElectrodedVHart_Grid[2]; 79 dcomplex ***VHart_Boundary[2]; 80 dcomplex ***dDen_IntBoundary[2]; 81 /* added by mari 09.12.2014 */ 82 dcomplex *VHart_Boundary_G[2]; 83 84 dcomplex **S00_e; 85 dcomplex **S01_e; 86 dcomplex ***H00_e; 87 dcomplex ***H01_e; 88 89 int NUM_e[2]; 90 91 92 int **iLB_AN_e; /* not used ? */ 93 94 95 96 dcomplex *SCC; 97 dcomplex *SCL; 98 dcomplex *SCR; 99 100 dcomplex **HCC; 101 dcomplex **HCL; 102 dcomplex **HCR; 103 104 int NUM_c; 105 106 107 108 int tran_omega_n_scf; /* # of freq. to calculate density */ 109 dcomplex *tran_omega_scf; 110 dcomplex *tran_omega_weight_scf; 111 int *tran_integ_method_scf; 112 113 int tran_surfgreen_iteration_max; 114 double tran_surfgreen_eps; 115 116 int tran_num_poles; 117 118 119 /* square path */ 120 double tran_square_path_ene[4]; 121 int tran_square_path_ene_fix[4]; 122 int tran_square_path_div[4]; 123 double tran_square_path_bias_expandenergy; /* for NEGF */ 124 int tran_square_path_bias_div; /* for NEGF */ 125 126 double tran_thermalarc_path_ene[5]; 127 int tran_thermalarc_path_ene_fix[5]; 128 int tran_thermalarc_path_div[3]; 129 double tran_thermalarc_path_bias_expandenergy; /* for NEGF */ 130 int tran_thermalarc_path_bias_div; /* for NEGF */ 131 132 133 134 int tran_line_path_div; 135 char **tran_line_path_string; 136 137 int tran_transmission_on; 138 double tran_transmission_energyrange[3]; 139 int tran_transmission_energydiv; 140 141 int tran_transmission_iv_on; 142 double tran_transmission_iv_energyrange[3]; 143 int tran_transmission_iv_energydiv; 144 145 double tran_dos_energyrange[3]; 146 int tran_dos_energydiv; 147 int TRAN_dos_Kspace_grid2,TRAN_dos_Kspace_grid3; 148 149 150 151 152 dcomplex **tran_transmission; 153 dcomplex **tran_transmission_iv; 154 155 156 int tran_bias_apply; /* =1:NEGF =0:no bias voltage */ 157 double tran_biasvoltage_e[2]; /* bias voltage 0:left and 1:right */ 158 /* modified by mari 12.22.2014 */ 159 double tran_gate_voltage[2]; 160 double Tran_bias_neq_im_energy; 161 double Tran_bias_neq_energy_step; 162 double Tran_bias_neq_cutoff; 163 double Tran_bias_neq_lower_bound; 164 double Tran_bias_neq_upper_bound; 165 int Tran_bias_neq_num_energy_step; 166 167 168 /* for the contour integrals */ 169 double *TRAN_GL_Abs,*TRAN_GL_Wgt; 170 171 /* revised by Y. Xiao for Noncollinear NEGF calculations */ 172 double *****iHNL_e[2]; 173 174 dcomplex **S00_nc_e; 175 dcomplex **S01_nc_e; 176 dcomplex **H00_nc_e; 177 dcomplex **H01_nc_e; 178 179 dcomplex *SCC_nc; 180 dcomplex *SCL_nc; 181 dcomplex *SCR_nc; 182 dcomplex *HCC_nc; 183 dcomplex *HCL_nc; 184 dcomplex *HCR_nc; 185 /* until here by Y. Xiao for Noncollinear NEGF calculations */ 186 187