/dports/science/openmx/openmx3.8/source/ |
H A D | MD_pac.c | 8160 ep0[ 0] = 0.01/eV2Hartree; in Estimate_Initial_Hessian() 8161 ep0[ 1] = 0.27/eV2Hartree; in Estimate_Initial_Hessian() 8163 ep0[ 3] = 0.19/eV2Hartree; in Estimate_Initial_Hessian() 8164 ep0[ 4] = 0.39/eV2Hartree; in Estimate_Initial_Hessian() 8165 ep0[ 5] = 0.69/eV2Hartree; in Estimate_Initial_Hessian() 8166 ep0[ 6] = 0.87/eV2Hartree; in Estimate_Initial_Hessian() 8167 ep0[ 7] = 0.58/eV2Hartree; in Estimate_Initial_Hessian() 8168 ep0[ 8] = 0.31/eV2Hartree; in Estimate_Initial_Hessian() 8169 ep0[ 9] = 0.10/eV2Hartree; in Estimate_Initial_Hessian() 8170 ep0[ 10] = 0.01/eV2Hartree; in Estimate_Initial_Hessian() [all …]
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H A D | DosMain.c | 19 #define eV2Hartree 27.2113845 macro 582 h = (DosE[Dos_N-1] - DosE[0])/(Dos_N-1)*eV2Hartree; in Dos_Gaussian() 747 factor = 1.0/eV2Hartree; in DosDC_Gaussian() 755 h = (DosE[Dos_N-1] - DosE[0])/(Dos_N-1)*eV2Hartree; in DosDC_Gaussian() 898 Dos[spin][ieg] = wval/eV2Hartree; in Dos_NEGF() 904 h = (DosE[Dos_N-1] - DosE[0])/(Dos_N-1)*eV2Hartree; in Dos_NEGF() 1091 h = (DosE[Dos_N-1] - DosE[0])/(Dos_N-1)*eV2Hartree; in Dos_Tetrahedron() 1398 h = (DosE[Dos_N-1] - DosE[0])/(Dos_N-1)*eV2Hartree; in Spectra_Gaussian() 2149 (DosE[ie])*eV2Hartree, in Spectra_Tetrahedron() 2154 (DosE[ie])*eV2Hartree, in Spectra_Tetrahedron() [all …]
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H A D | init.c | 493 e[1].r =-10.0/eV2Hartree; e[1].i = 0.0; in G() 494 e[2].r = -5.0/eV2Hartree; e[2].i = 0.0; in G() 495 e[3].r = -2.0/eV2Hartree; e[3].i = 0.0; in G() 496 e[4].r = 5.0/eV2Hartree; e[4].i = 0.0; in G() 540 v = sqrt(3.0*kB*TempPara[1][2]/(Gxyz[Gc_AN][20]*Wscale*eV2Hartree)); in InitV()
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H A D | TRAN_Channel_Output.c | 32 TRAN_Channel_energy * eV2Hartree, TRAN_Channel_kpoint[0], TRAN_Channel_kpoint[1]); in Print_CubeTitle_EigenChannel() 80 TRAN_Channel_energy * eV2Hartree, TRAN_Channel_kpoint[0], TRAN_Channel_kpoint[1]); in Print_CubeTitle_EigenChannel_Bin() 84 TRAN_Channel_energy * eV2Hartree, TRAN_Channel_kpoint[0], TRAN_Channel_kpoint[1]); in Print_CubeTitle_EigenChannel_Bin() 89 TRAN_Channel_energy * eV2Hartree, TRAN_Channel_kpoint[0], TRAN_Channel_kpoint[1]); in Print_CubeTitle_EigenChannel_Bin() 200 fprintf(fp_EV, "# e=%10.5f \n#\n", TRAN_Channel_energy * eV2Hartree); in TRAN_Output_ChannelLCAO() 237 fprintf(fp_EV, " e=%10.5f \n\n", TRAN_Channel_energy * eV2Hartree); in TRAN_Output_ChannelLCAO()
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H A D | TRAN_Main_Analysis.c | 1942 ChemP_e[0]*eV2Hartree, in MTRAN_Read_Tran_HS() 1943 v[1]*eV2Hartree, in MTRAN_Read_Tran_HS() 1947 ChemP_e[1]*eV2Hartree, in MTRAN_Read_Tran_HS() 1948 v[2]*eV2Hartree, in MTRAN_Read_Tran_HS() 2760 ChemP_e[0]*eV2Hartree,ChemP_e[1]*eV2Hartree); in MTRAN_Output_Transmission() 2787 w.r*eV2Hartree, w.i*eV2Hartree, in MTRAN_Output_Transmission() 2881 ChemP_e[0]*eV2Hartree,ChemP_e[1]*eV2Hartree); in MTRAN_Output_Current() 3069 ChemP_e[0]*eV2Hartree,ChemP_e[1]*eV2Hartree); in MTRAN_Output_Conductance() 3164 *E_Temp = *E_Temp/eV2Hartree; in MTRAN_Input() 3282 Tran_current_energy_step*eV2Hartree,(ChemP_e[side1]-ChemP_e[side0])*eV2Hartree); in MTRAN_Input() [all …]
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H A D | TRAN_Main_Analysis_NC.c | 1957 ChemP_e[0]*eV2Hartree, in MTRAN_Read_Tran_HS() 1958 v[1]*eV2Hartree, in MTRAN_Read_Tran_HS() 1962 ChemP_e[1]*eV2Hartree, in MTRAN_Read_Tran_HS() 1963 v[2]*eV2Hartree, in MTRAN_Read_Tran_HS() 2848 ChemP_e[0]*eV2Hartree,ChemP_e[1]*eV2Hartree); in MTRAN_Output_Transmission() 2875 w.r*eV2Hartree, w.i*eV2Hartree, in MTRAN_Output_Transmission() 2967 ChemP_e[0]*eV2Hartree,ChemP_e[1]*eV2Hartree); in MTRAN_Output_Current() 3141 ChemP_e[0]*eV2Hartree,ChemP_e[1]*eV2Hartree); in MTRAN_Output_Conductance() 3236 *E_Temp = *E_Temp/eV2Hartree; in MTRAN_Input() 3350 Tran_current_energy_step*eV2Hartree,(ChemP_e[side1]-ChemP_e[side0])*eV2Hartree); in MTRAN_Input() [all …]
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H A D | OpticalConductivityMain.c | 25 #define eV2Hartree 27.2113845 macro 167 gaussian=1/eV2Hartree; in input_ask() 168 Temp=0.03/eV2Hartree; in input_ask()
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H A D | iterout_md.c | 104 fprintf(fp,"%18.12f\n",Utot*eV2Hartree/(double)atomnum); in iterout_md()
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H A D | Input_std.c | 721 Constraint_NCS_V = Constraint_NCS_V/eV2Hartree; in Input_std() 954 E_Temp = E_Temp/eV2Hartree; in Input_std() 1028 eV2Hartree, E_Temp, &output_hks); in Input_std() 1102 V_ESM = V_ESM/eV2Hartree; in Input_std() 1131 ESM_wall_height /= eV2Hartree; in Input_std() 2271 ChemP = ChemP/eV2Hartree; in Input_std() 2511 unfold_lbound=unfold_lbound/eV2Hartree; in Input_std() 2512 unfold_ubound=unfold_ubound/eV2Hartree; in Input_std() 2699 DosGauss_Width = DosGauss_Width/eV2Hartree; in Input_std() 2722 Dos_Erange[0]= Dos_Erange[0]/eV2Hartree; in Input_std() [all …]
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H A D | Unfolding_Bands.c | 517 fprintf(fp_EV0,"set yrange [%f:%f]\n",unfold_lbound*eV2Hartree,unfold_ubound*eV2Hartree); in Unfolding_Bands_Col() 601 … fprintf(fp_EV0,"%f,%f to %f,%f\n",kdis,unfold_lbound*eV2Hartree,kdis,unfold_ubound*eV2Hartree); in Unfolding_Bands_Col() 1083 fprintf(fp_EV,"%f %f %10.7f\n",kdis,kj_e[countkj_e]*eV2Hartree,fabs(sumallorb)/coe); in Unfolding_Bands_Col() 1085 … fprintf(fp_EV2,"%f %f %10.7f\n",kdis,kj_e[countkj_e]*eV2Hartree,fabs(sumallorb)/coe); in Unfolding_Bands_Col() 1094 if (spin==0) fprintf(fp_EV1,"%f %f ",kdis,kj_e[countkj_e]*eV2Hartree); in Unfolding_Bands_Col() 1095 else fprintf(fp_EV3,"%f %f ",kdis,kj_e[countkj_e]*eV2Hartree); in Unfolding_Bands_Col() 1712 fprintf(fp_EV0,"set yrange [%f:%f]\n",unfold_lbound*eV2Hartree,unfold_ubound*eV2Hartree); in Unfolding_Bands_NonCol() 1794 … fprintf(fp_EV0,"%f,%f to %f,%f\n",kdis,unfold_lbound*eV2Hartree,kdis,unfold_ubound*eV2Hartree); in Unfolding_Bands_NonCol() 2362 fprintf(fp_EV,"%f %f %10.7f\n",kdis,kj_e[countkj_e]*eV2Hartree,fabs(sumallorb)/coe); in Unfolding_Bands_NonCol() 2375 fprintf(fp_EV1,"%f %f ",kdis,kj_e[countkj_e]*eV2Hartree); in Unfolding_Bands_NonCol()
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H A D | Initial_CntCoes.c | 689 Beta0 = 1.0/(kB*1500.0/eV2Hartree); in Initial_CntCoes() 853 Beta0 = 1.0/(kB*1500.0/eV2Hartree); in Initial_CntCoes()
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H A D | SCF2File.c | 790 d_vec[1] = E_Temp*eV2Hartree; in Output()
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H A D | openmx_common.h | 7 #define eV2Hartree 27.2113845 macro
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H A D | Initial_CntCoes2.c | 774 Beta0 = 1.0/(kB*1500.0/eV2Hartree); in Initial_CntCoes2()
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H A D | Generate_Wannier.c | 34 #define eV2Hartree 27.2113845 macro 2258 oemin=oemin/eV2Hartree+ChemP; in Wannier() 2259 oemax=oemax/eV2Hartree+ChemP; in Wannier() 2260 iemin=iemin/eV2Hartree+ChemP; in Wannier() 2261 iemax=iemax/eV2Hartree+ChemP; in Wannier() 2400 … fprintf(fptmp2,"%5d%5d%18.12f\n",i,k+1,(EigenValall[k][spin][i+Nk[spin][k][0]]-ChemP)*eV2Hartree); in Wannier()
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H A D | Cluster_DFT_ON2.c | 1334 alpha = Real_Ene + 0.01/eV2Hartree*I; in OND_Solver() 4200 dE_step = 0.02/eV2Hartree; in Cluster_collinear_ON2_Iter()
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