Others

Program

The program package is written in the C language, including one makefile

    makefile,

nine header files

    f77func.h
    Inputtools.h
    lapack_prototypes.h
    mimic_mpi.h
    mimic_omp.h
    openmx_common.h
    read_scfout.h
    tran_prototypes.h
    tran_variables.h

and 248 routines

    add_gcube.c Allocate_Arrays.c analysis_example.c AngularF.c
    AtomicDenF.c AtomicPCCF.c Band_DFT_Col.c Band_DFT_Dosout.c
    Band_DFT_kpath.c Band_DFT_MO.c Band_DFT_NonCol.c bandgnu13.c
    BentNT.c BroadCast_ComplexMatrix.c BroadCast_ReMatrix.c
    check_lead.c Cluster_DFT.c Cluster_DFT_Dosout.c Cont_Matrix0.c
    Cont_Matrix1.c Cont_Matrix2.c Cont_Matrix3.c Contract_Hamiltonian.c
    Contract_iHNL.c Cutoff.c dampingF.c deri_dampingF.c DFT.c
    diff_gcube.c diff_geo.c DIIS_Mixing_DM.c DIIS_Mixing_Rhok.c
    Divide_Conquer.c Divide_Conquer_Dosout.c DosMain.c
    Dr_AtomicDenF.c Dr_AtomicPCCF.c Dr_RadialF.c Dr_VH_AtomF.c
    Dr_VNAF.c dtime.c Eff_Hub_Pot.c EigenBand_lapack.c
    Eigen_lapack.c Eigen_PHH.c Eigen_PReHH.c esp.c EulerAngle_Spin.c
    File_CntCoes.c Find_ApproxFactN.c Find_CGrids.c find_Emin0.c
    find_Emin2.c find_Emin.c find_Emin_withS.c Force.c
    Force_test.c frac2xyz.c Free_Arrays.c FT_NLP.c FT_PAO.c
    FT_ProductPAO.c FT_ProExpn_VNA.c FT_VNA.c Fuzzy_Weight.c
    Gaunt.c Gauss_Legendre.c GDivide_Conquer.c GDivide_Conquer_Dosout.c
    Generate_Wannier.c Generating_MP_Special_Kpt.c Get_Cnt_dOrbitals.c
    Get_Cnt_Orbitals.c Get_dOrbitals.c Get_OneD_HS_Col.c Get_Orbitals.c
    GR_Pulay_DM.c Hamiltonian_Band.c Hamiltonian_Band_NC.c
    Hamiltonian_Cluster.c Hamiltonian_Cluster_NC.c Hamiltonian_Cluster_SO.c
    init_alloc_first.c init.c Initial_CntCoes.c Init_List_YOUSO.c
    Input_std.c Inputtools.c io_tester.c IS_Hotelling.c IS_Lanczos.c
    IS_LU.c IS_Taylor.c iterout.c iterout_md.c jx.c
    Kerker_Mixing_Rhok.c Krylov.c lapack_dstedc1.c lapack_dstedc2.c
    lapack_dstegr1.c lapack_dstegr2.c lapack_dsteqr1.c 
    lapack_dstevx1.c lapack_dstevx2.c Lapack_LU_inverse.c
    LU_inverse.c Make_Comm_Worlds.c Make_FracCoord.c
    Make_InputFile_with_FinalCoord.c Maketest.c
    malloc_multidimarray.c MD_pac.c Memory_Leak_test.c Merge_LogFile.c
    mimic_mpi.c mimic_omp.c Mio_tester2.c Mio_tester.c
    Mixing_DM.c mpi_multi_world2.c mpi_multi_world.c Mulliken_Charge.c
    Nonlocal_Basis.c Nonlocal_RadialF.c Occupation_Number_LDA_U.c
    openmx.c openmx_common.c Opt_Contraction.c OpticalConductivityMain.c
    Orbital_Moment.c OutData.c Output_CompTime.c outputfile1.c
    Overlap_Band.c Overlap_Cluster.c pdb2pao.c PhiF.c
    Poisson.c Poisson_ESM.c polB.c Pot_NeutralAtom.c PrintMemory.c
    PrintMemory_Fix.c QuickSort.c RadialF.c readfile.c
    read_scfout.c RecursionS_B.c RecursionS_C.c RecursionS_D.c
    RecursionS_E2.c RecursionS_E.c RecursionS_F.c
    RecursionS_G.c RecursionS_H2.c RecursionS_H.c
    RecursionS_I.c ReLU_inverse.c RestartFileDFT.c
    RF_BesselF.c rmmpi.c rot.c Runtest.c SCF2File.c
    Set_Aden_Grid.c Set_Allocate_Atom2CPU.c Set_Density_Grid.c
    Set_Hamiltonian.c Set_Nonlocal.c Set_OLP_Kin.c Set_Orbitals_Grid.c
    SetPara_DFT.c Set_ProExpn_VNA.c setup_CPU_group.c Set_Vpot.c
    Set_XC_Grid.c Show_DFT_DATA.c Simple_Mixing_DM.c Smoothing_Func.c
    Spherical_Bessel.c test0.c test2.c test3.c test.c test_mpi2.c
    test_mpi3.c test_mpi4.c test_mpi.c test_openmp2.c
    test_openmp3.c test_openmp.c Tetrahedron_Blochl.c
    Timetool.c Total_Energy.c TRAN_Add_ADensity_Lead.c
    TRAN_Add_Density_Lead.c TRAN_adjust_Ngrid.c TRAN_Allocate.c
    TRAN_Apply_Bias2e.c TRAN_Calc_CentGreen.c TRAN_Calc_CentGreenLesser.c
    TRAN_Calc_GridBound.c TRAN_Calc_Hopping_G.c TRAN_Calc_OneTransmission.c
    TRAN_Calc_SelfEnergy.c TRAN_Calc_SurfGreen.c TRAN_Check_Input.c
    TRAN_Check_Region.c TRAN_Check_Region_Lead.c TRAN_Credit.c
    TRAN_Deallocate_Electrode_Grid.c TRAN_Deallocate_RestartFile.c
    TRAN_DFT.c TRAN_DFT_Dosout.c TRAN_Distribute_Node.c
    TRAN_Input_std_Atoms.c TRAN_Input_std.c TranMain.c
    TRAN_Output_HKS.c TRAN_Output_HKS_Write_Grid.c TRAN_Output_Trans_HS.c
    TRAN_Poisson.c TRAN_Print.c TRAN_Print_Grid.c TRAN_Read.c
    TRAN_RestartFile.c TRAN_Set_CentOverlap.c TRAN_Set_Electrode_Grid.c
    TRAN_Set_IntegPath.c TRAN_Set_MP.c TRAN_Set_SurfOverlap.c
    TRAN_Set_Value.c Truncated_System.c truncation.c unit2xyz.c
    VH_AtomF.c VNAF.c Voronoi_Charge.c Voronoi_Orbital_Moment.c
    XC_CA_LSDA.c XC_Ceperly_Alder.c XC_EX.c XC_PBE.c XC_PW91C.c
    xyz2spherical.c zero_cfrac.c zero_fermi.c

In addition, the following library packages are linked:

    lapack,
    blas,
    fftw,
    MPICH or LAM
    omp

Copyright of the program package

The distribution of this program package follows the practice of the GNU General Public License [47]. Moreover, the author, Taisuke Ozaki, possesses the copyright of the original version of this program package. We cannot offer any guarantees in your use of this program package. However, when you report program bugs, we will cooperate and work well as much as possible together with you to remove the problems.

Acknowledgment

One of us (T.O.) would like to thank many colleagues in JRCAT and RICS-AIST for helpful suggestions and comments. One of us (T.O.) was partly supported by the following national projects: SYNAF-NEDO [70], ACT-JST [71], NAREGI [72], and CREST-JST [73].