Others

Program

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

    makefile,

22 header files

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

and 269 routines

   add_gcube.c                  Get_dOrbitals.c                   ReLU_inverse.c
   Allocate_Arrays.c            Get_OneD_HS_Col.c                 RestartFileDFT.c
   analysis_example.c           Get_Orbitals.c                    RF_BesselF.c
   AngularF.c                   GR_Pulay_DM.c                     rmmpi.c
   AtomicDenF.c                 Hamiltonian_Band.c                rot.c
   AtomicPCCF.c                 Hamiltonian_Band_NC.c             Runtest.c
   Band_DFT_Col.c               Hamiltonian_Cluster.c             SCF2File.c
   Band_DFT_Dosout.c            Hamiltonian_Cluster_NC.c          Set_Aden_Grid.c
   Band_DFT_kpath.c             Hamiltonian_Cluster_SO.c          Set_Allocate_Atom2CPU.c
   Band_DFT_MO.c                init_alloc_first.c                Set_Density_Grid.c
   Band_DFT_NonCol.c            init.c                            Set_Hamiltonian.c
   bandgnu13.c                  Initial_CntCoes2.c                Set_Nonlocal.c
   BentNT.c                     Initial_CntCoes.c                 Set_OLP_Kin.c
   BroadCast_ComplexMatrix.c    Init_List_YOUSO.c                 Set_Orbitals_Grid.c
   BroadCast_ReMatrix.c         Input_std.c                       SetPara_DFT.c
   check_lead.c                 Inputtools.c                      Set_ProExpn_VNA.c
   Cluster_DFT.c                io_tester.c                       setup_CPU_group.c
   Cluster_DFT_Dosout.c         IS_Hotelling.c                    Set_Vpot.c
   Cluster_DFT_ON2_2.c          IS_Lanczos.c                      Set_XC_Grid.c
   Cluster_DFT_ON2.c            IS_LU.c                           Show_DFT_DATA.c
   Cluster_DFT_ON2_Part1.c      IS_Taylor.c                       Simple_Mixing_DM.c
   Cont_Matrix0.c               iterout.c                         Smoothing_Func.c
   Cont_Matrix1.c               iterout_md.c                      Spherical_Bessel.c
   Cont_Matrix2.c               jx.c                              test0.c
   Cont_Matrix3.c               Kerker_Mixing_Rhok.c              test2.c
   Contract_Hamiltonian.c       Krylov.c                          test3.c
   Contract_iHNL.c              lapack_dstedc1.c                  test.c
   Cutoff.c                     lapack_dstedc2.c                  test_mpi2.c
   dampingF.c                   lapack_dstegr1.c                  test_mpi3.c
   deri_dampingF.c              lapack_dstegr2.c                  test_mpi4.c
   DFT.c                        lapack_dsteqr1.c                  test_mpi.c
   DFTDvdW_init.c               lapack_dstevx1.c                  test_openmp2.c
   diff_gcube.c                 lapack_dstevx2.c                  test_openmp3.c
   diff_geo.c                   Lapack_LU_inverse.c               test_openmp.c
   DIIS_Mixing_DM.c             LU_inverse.c                      Tetrahedron_Blochl.c
   DIIS_Mixing_Rhok.c           Make_Comm_Worlds.c                Timetool.c
   Divide_Conquer.c             Make_FracCoord.c                  Total_Energy.c
   Divide_Conquer_Dosout.c      Make_InputFile_with_FinalCoord.c  TRAN_Add_ADensity_Lead.c
   DosMain.c                    Maketest.c                        TRAN_Add_Density_Lead.c
   Dr_AtomicDenF.c              malloc_multidimarray.c            TRAN_adjust_Ngrid.c
   Dr_AtomicPCCF.c              MD_pac.c                          TRAN_Allocate.c
   Dr_RadialF.c                 Memory_Leak_test.c                TRAN_Apply_Bias2e.c
   Dr_VH_AtomF.c                Merge_LogFile.c                   TRAN_Calc_CentGreen.c
   Dr_VNAF.c                    mimic_mpi.c                       TRAN_Calc_CentGreenLesser.c
   dtime.c                      mimic_omp.c                       TRAN_Calc_GridBound.c
   Eff_Hub_Pot.c                Mio_tester2.c                     TRAN_Calc_Hopping_G.c
   EigenBand_lapack.c           Mio_tester.c                      TRAN_Calc_OneTransmission.c
   Eigen_lapack.c               Mixing_DM.c                       TRAN_Calc_SelfEnergy.c
   Eigen_PHH.c                  mpao.c                            TRAN_Calc_SurfGreen.c
   Eigen_PReHH.c                mpi_multi_world2.c                TRAN_Check_Input.c
   esp.c                        mpi_multi_world.c                 TRAN_Check_Region.c
   EulerAngle_Spin.c            Mulliken_Charge.c                 TRAN_Check_Region_Lead.c
   expao.c                      neb.c                             TRAN_Credit.c
   exx.c                        neb_check.c                       TRAN_Deallocate_Electrode_Grid.c
   exx_debug.c                  neb_run.c                         TRAN_Deallocate_RestartFile.c
   exx_file_eri.c               Nonlocal_Basis.c                  TRAN_DFT.c
   exx_file_overlap.c           Nonlocal_RadialF.c                TRAN_DFT_Dosout.c
   exx_index.c                  Occupation_Number_LDA_U.c         TRAN_Distribute_Node.c
   exx_interface_openmx.c       openmx.c                          TRAN_Input_std_Atoms.c
   exx_log.c                    openmx_common.c                   TRAN_Input_std.c
   exx_rhox.c                   Opt_Contraction.c                 TranMain.c
   exx_step1.c                  OpticalConductivityMain.c         TRAN_Output_HKS.c
   exx_step2.c                  Orbital_Moment.c                  TRAN_Output_HKS_Write_Grid.c
   exx_vector.c                 OutData.c                         TRAN_Output_Trans_HS.c
   exx_xc.c                     Output_CompTime.c                 TRAN_Poisson.c
   File_CntCoes.c               outputfile1.c                     TRAN_Print.c
   Find_ApproxFactN.c           Overlap_Band.c                    TRAN_Print_Grid.c
   Find_CGrids.c                Overlap_Cluster.c                 TRAN_Read.c
   find_Emin0.c                 pdb2pao.c                         TRAN_RestartFile.c
   find_Emin2.c                 PhiF.c                            TRAN_Set_CentOverlap.c
   find_Emin.c                  Poisson.c                         TRAN_Set_Electrode_Grid.c
   find_Emin_withS.c            Poisson_ESM.c                     TRAN_Set_IntegPath.c
   Force.c                      polB.c                            TRAN_Set_MP.c
   Force_test.c                 Pot_NeutralAtom.c                 TRAN_Set_SurfOverlap.c
   frac2xyz.c                   PrintMemory.c                     TRAN_Set_Value.c
   Free_Arrays.c                PrintMemory_Fix.c                 truncation.c
   FT_NLP.c                     QuickSort.c                       unit2xyz.c
   FT_PAO.c                     RadialF.c                         VH_AtomF.c
   FT_ProductPAO.c              readfile.c                        VNAF.c
   FT_ProExpn_VNA.c             read_scfout.c                     Voronoi_Charge.c
   FT_VNA.c                     RecursionS_B.c                    Voronoi_Orbital_Moment.c
   Fuzzy_Weight.c               RecursionS_C.c                    XC_CA_LSDA.c
   Gaunt.c                      RecursionS_D.c                    XC_Ceperly_Alder.c
   Gauss_Legendre.c             RecursionS_E2.c                   XC_EX.c
   GDivide_Conquer.c            RecursionS_E.c                    XC_PBE.c
   GDivide_Conquer_Dosout.c     RecursionS_F.c                    XC_PW92C.c
   Generate_Wannier.c           RecursionS_G.c                    xyz2spherical.c
   Generating_MP_Special_Kpt.c  RecursionS_H2.c                   zero_cfrac.c
   Get_Cnt_dOrbitals.c          RecursionS_H.c                    zero_fermi.c
   Get_Cnt_Orbitals.c           RecursionS_I.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 [54]. 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 [88], ACT-JST [89], NAREGI [90], CREST-JST [91], and MEXT [92].