Others

Program

The program package is written in the C and F90 languages, including one makefile

    makefile,

21 header files

    exx_debug.h         exx_file_eri.h    exx.h                exx_interface_openmx.h  
    exx_rhox.h          exx_step2.h       exx_xc.h             Inputtools.h         
    mimic_sse.h         read_scfout.h     tran_variables.h     exx_def_openmx.h  
    exx_file_overlap.h  exx_index.h       exx_log.h            exx_step1.h  
    exx_vector.h        f77func.h         lapack_prototypes.h  openmx_common.h  
    tran_prototypes.h

and 265 routines

   add_gcube.c                  get_elpa_row_col_comms.f90        SCF2File.c
   Allocate_Arrays.c            Get_OneD_HS_Col.c                 Set_Aden_Grid.c
   analysis_example.c           Get_Orbitals.c                    Set_Allocate_Atom2CPU.c
   AngularF.c                   GR_Pulay_DM.c                     Set_Density_Grid.c
   Band_DFT_Col.c               Hamiltonian_Band.c                Set_Hamiltonian.c
   Band_DFT_Dosout.c            Hamiltonian_Band_NC.c             Set_Initial_DM.c
   Band_DFT_kpath.c             Hamiltonian_Cluster.c             Set_Nonlocal.c
   Band_DFT_MO.c                Hamiltonian_Cluster_NC.c          Set_OLP_Kin.c
   Band_DFT_NonCol.c            Hamiltonian_Cluster_SO.c          Set_Orbitals_Grid.c
   bandgnu13.c                  init_alloc_first.c                SetPara_DFT.c
   Bench_MatMul.c               init.c                            Set_ProExpn_VNA.c
   BentNT.c                     Initial_CntCoes2.c                Set_Vpot.c
   bin2txt.c                    Initial_CntCoes.c                 Set_XC_Grid.c
   BroadCast_ComplexMatrix.c    Init_List_YOUSO.c                 Show_DFT_DATA.c
   BroadCast_ReMatrix.c         Input_std.c                       Simple_Mixing_DM.c
   check_lead.c                 Inputtools.c                      Smoothing_Func.c
   Cluster_DFT.c                io_tester.c                       solve_evp_complex.f90
   Cluster_DFT_Dosout.c         iterout.c                         solve_evp_real.f90
   Cluster_DFT_ON2.c            iterout_md.c                      Spherical_Bessel.c
   Cont_Matrix0.c               jx.c                              test_mpi2.c
   Cont_Matrix1.c               Kerker_Mixing_Rhok.c              test_mpi3.c
   Cont_Matrix2.c               Krylov.c                          test_mpi4.c
   Cont_Matrix3.c               KumoF.c                           test_mpi.c
   Cont_Matrix4.c               lapack_dstedc1.c                  test_openmp2.c
   Contract_Hamiltonian.c       lapack_dstedc2.c                  test_openmp3.c
   Contract_iHNL.c              lapack_dstedc3.c                  test_openmp.c
   Cutoff.c                     lapack_dstegr1.c                  Tetrahedron_Blochl.c
   dampingF.c                   lapack_dstegr2.c                  Timetool.c
   deri_dampingF.c              lapack_dstegr3.c                  Total_Energy.c
   DFT.c                        lapack_dsteqr1.c                  TRAN_Add_ADensity_Lead.c
   DFTDvdW_init.c               lapack_dstevx1.c                  TRAN_Add_Density_Lead.c
   diff_gcube.c                 lapack_dstevx2.c                  TRAN_adjust_Ngrid.c
   diff_geo.c                   lapack_dstevx3.c                  TRAN_Allocate.c
   DIIS_Mixing_DM.c             lapack_dstevx4.c                  TRAN_Allocate_NC.c
   DIIS_Mixing_Rhok.c           lapack_dstevx5.c                  TRAN_Apply_Bias2e.c
   Divide_Conquer.c             Lapack_LU_inverse.c               TRAN_Calc_CentGreen.c
   Divide_Conquer_Dosout.c      LU_inverse.c                      TRAN_Calc_CentGreenLesser.c
   DosMain.c                    Make_Comm_Worlds.c                TRAN_Calc_GridBound.c
   Dr_KumoF.c                   Make_FracCoord.c                  TRAN_Calc_Hopping_G.c
   Dr_RadialF.c                 Make_InputFile_with_FinalCoord.c  TRAN_Calc_OneTransmission.c
   Dr_VH_AtomF.c                Maketest.c                        TRAN_Calc_SelfEnergy.c
   Dr_VNAF.c                    malloc_multidimarray.c            TRAN_Calc_SurfGreen.c
   dtime.c                      MD_pac.c                          TRAN_Calc_SurfGreen_Sanvito.c
   Eff_Hub_Pot.c                Memory_Leak_test.c                TRAN_Check_Input.c
   EigenBand_lapack.c           Merge_LogFile.c                   TRAN_Check_Region.c
   Eigen_lapack2.c              mimic_sse.c                       TRAN_Check_Region_Lead.c
   Eigen_lapack.c               Mio_tester2.c                     TRAN_Credit.c
   Eigen_PHH.c                  Mio_tester.c                      TRAN_Deallocate_Electrode_Grid.c
   Eigen_PReHH.c                Mixing_DM.c                       TRAN_Deallocate_RestartFile.c
   elpa1.f90                    mpao.c                            TRAN_DFT.c
   esp.c                        mpi_multi_world2.c                TRAN_DFT_Dosout.c
   EulerAngle_Spin.c            mpi_multi_world.c                 TRAN_DFT_NC.c
   expao.c                      mpi_non_blocking.c                TRAN_Distribute_Node.c
   exx.c                        Mulliken_Charge.c                 TRAN_Input_std_Atoms.c
   exx_debug.c                  neb.c                             TRAN_Input_std.c
   exx_file_eri.c               neb_check.c                       TranMain.c
   exx_file_overlap.c           neb_run.c                         TranMain_NC.c
   exx_index.c                  Nonlocal_Basis.c                  TRAN_Output_HKS.c
   exx_interface_openmx.c       Nonlocal_RadialF.c                TRAN_Output_HKS_Write_Grid.c
   exx_log.c                    Occupation_Number_LDA_U.c         TRAN_Output_Trans_HS.c
   exx_rhox.c                   openmx.c                          TRAN_Poisson.c
   exx_step1.c                  openmx_common.c                   TRAN_Print.c
   exx_step2.c                  Opt_Contraction.c                 TRAN_Print_Grid.c
   exx_vector.c                 OpticalConductivityMain.c         TRAN_Read.c
   exx_xc.c                     Orbital_Moment.c                  TRAN_RestartFile.c
   File_CntCoes.c               OutData_Binary.c                  TRAN_Set_CentOverlap.c
   Find_CGrids.c                OutData.c                         TRAN_Set_CentOverlap_NC.c
   find_Emin0.c                 Output_CompTime.c                 TRAN_Set_Electrode_Grid.c
   find_Emin2.c                 outputfile1.c                     TRAN_Set_IntegPath.c
   find_Emin.c                  Overlap_Band.c                    TRAN_Set_MP.c
   find_Emin_withS.c            Overlap_Cluster.c                 TRAN_Set_SurfOverlap.c
   Force.c                      pdb2pao.c                         TRAN_Set_SurfOverlap_NC.c
   Force_HNL.c                  PhiF.c                            TRAN_Set_Value.c
   Force_test.c                 Poisson.c                         truncation.c
   frac2xyz.c                   Poisson_ESM.c                     unit2xyz.c
   Free_Arrays.c                polB.c                            VH_AtomF.c
   FT_NLP.c                     Pot_NeutralAtom.c                 VNAF.c
   FT_PAO.c                     PrintMemory.c                     Voronoi_Charge.c
   FT_ProductPAO.c              PrintMemory_Fix.c                 Voronoi_Orbital_Moment.c
   FT_ProExpn_VNA.c             QuickSort.c                       XC_CA_LSDA.c
   FT_VNA.c                     RadialF.c                         XC_Ceperly_Alder.c
   Fuzzy_Weight.c               readfile.c                        XC_EX.c
   Gaunt.c                      read_scfout.c                     XC_PBE.c
   Gauss_Legendre.c             ReLU_inverse.c                    XC_PW92C.c
   Generate_Wannier.c           RestartFileDFT.c                  xyz2spherical.c
   Generating_MP_Special_Kpt.c  RF_BesselF.c                      zero_cfrac.c
   Get_Cnt_dOrbitals.c          rmmpi.c                           zero_fermi.c
   Get_Cnt_Orbitals.c           rot.c
   Get_dOrbitals.c              Runtest.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 [59]. Moreover, the author, Taisuke Ozaki, possesses the copyright of the original version of this program package. We cannot offer any guarantee 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 [93], ACT-JST [94], NAREGI [95], CREST-JST [96], and MEXT [97].