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Searched refs:eV2Hartree (Results 1 – 16 of 16) sorted by relevance

/dports/science/openmx/openmx3.8/source/
H A DMD_pac.c8160 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()
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H A DDosMain.c19 #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()
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H A Dinit.c493 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()
H A DTRAN_Channel_Output.c32 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()
H A DTRAN_Main_Analysis.c1942 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()
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H A DTRAN_Main_Analysis_NC.c1957 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()
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H A DOpticalConductivityMain.c25 #define eV2Hartree 27.2113845 macro
167 gaussian=1/eV2Hartree; in input_ask()
168 Temp=0.03/eV2Hartree; in input_ask()
H A Diterout_md.c104 fprintf(fp,"%18.12f\n",Utot*eV2Hartree/(double)atomnum); in iterout_md()
H A DInput_std.c721 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()
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H A DUnfolding_Bands.c517 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()
H A DInitial_CntCoes.c689 Beta0 = 1.0/(kB*1500.0/eV2Hartree); in Initial_CntCoes()
853 Beta0 = 1.0/(kB*1500.0/eV2Hartree); in Initial_CntCoes()
H A DSCF2File.c790 d_vec[1] = E_Temp*eV2Hartree; in Output()
H A Dopenmx_common.h7 #define eV2Hartree 27.2113845 macro
H A DInitial_CntCoes2.c774 Beta0 = 1.0/(kB*1500.0/eV2Hartree); in Initial_CntCoes2()
H A DGenerate_Wannier.c34 #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()
H A DCluster_DFT_ON2.c1334 alpha = Real_Ene + 0.01/eV2Hartree*I; in OND_Solver()
4200 dE_step = 0.02/eV2Hartree; in Cluster_collinear_ON2_Iter()