Others

Program

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

  makefile,

21 header files

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

and 287 routines

   add_gcube.c                  Get_dOrbitals.c                   Runtest.c
   ADIIS_Mixing_DM.c            Get_OneD_HS_Col.c                 SCF2File.c
   Allocate_Arrays.c            Get_Orbitals.c                    Set_Aden_Grid.c
   analysis_example.c           GR_Pulay_DM.c                     Set_Allocate_Atom2CPU.c
   analysis_example_original.c  Hamiltonian_Band.c                Set_Density_Grid.c
   AngularF.c                   Hamiltonian_Band_NC.c             Set_Hamiltonian.c
   Band_DFT_Col.c               Hamiltonian_Cluster.c             Set_Initial_DM.c
   Band_DFT_Col_ScaLAPACK.c     Hamiltonian_Cluster_Hs.c          Set_Nonlocal.c
   Band_DFT_Dosout.c            Hamiltonian_Cluster_NC.c          Set_OLP_Kin.c
   Band_DFT_kpath.c             Hamiltonian_Cluster_SO.c          Set_Orbitals_Grid.c
   Band_DFT_MO.c                init_alloc_first.c                SetPara_DFT.c
   Band_DFT_NonCol.c            init.c                            Set_ProExpn_VNA.c
   bandgnu13.c                  Initial_CntCoes2.c                Set_Vpot.c
   Bench_MatMul.c               Initial_CntCoes.c                 Set_XC_Grid.c
   BentNT.c                     Init_List_YOUSO.c                 Show_DFT_DATA.c
   bin2txt.c                    Input_std.c                       Simple_Mixing_DM.c
   BroadCast_ComplexMatrix.c    Inputtools.c                      Smoothing_Func.c
   BroadCast_ReMatrix.c         intensity_map.c                   Spherical_Bessel.c
   cellopt.c                    io_tester.c                       Stress.c
   check_lead.c                 iterout.c                         Stress_test.c
   Cluster_DFT.c                iterout_md.c                      test_mpi2.c
   Cluster_DFT_Dosout.c         jx.c                              test_mpi3.c
   Cluster_DFT_ON2.c            Kerker_Mixing_Rhok.c              test_mpi4.c
   Cluster_DFT_ScaLAPACK.c      Krylov.c                          test_mpi.c
   Cont_Matrix0.c               KumoF.c                           test_openmp2.c
   Cont_Matrix1.c               lapack_dstedc1.c                  test_openmp3.c
   Cont_Matrix2.c               lapack_dstedc2.c                  test_openmp.c
   Cont_Matrix3.c               lapack_dstedc3.c                  Tetrahedron_Blochl.c
   Cont_Matrix4.c               lapack_dstegr1.c                  Timetool.c
   Contract_Hamiltonian.c       lapack_dstegr2.c                  Total_Energy.c
   Contract_iHNL.c              lapack_dstegr3.c                  TRAN_Add_ADensity_Lead.c
   cube2xsf.c                   lapack_dsteqr1.c                  TRAN_Add_Density_Lead.c
   Cutoff.c                     lapack_dstevx1.c                  TRAN_adjust_Ngrid.c
   dampingF.c                   lapack_dstevx2.c                  TRAN_Allocate.c
   deri_dampingF.c              lapack_dstevx3.c                  TRAN_Allocate_NC.c
   DFT.c                        lapack_dstevx4.c                  TRAN_Apply_Bias2e.c
   DFTD3vdW_init.c              lapack_dstevx5.c                  TRAN_Calc_CentGreen.c
   DFTDvdW_init.c               Lapack_LU_inverse.c               TRAN_Calc_CentGreenLesser.c
   diff_gcube.c                 LU_inverse.c                      TRAN_Calc_CurrentDensity.c
   diff_geo.c                   Make_Comm_Worlds.c                TRAN_Calc_GridBound.c
   DIIS_Mixing_DM.c             Make_FracCoord.c                  TRAN_Calc_Hopping_G.c
   DIIS_Mixing_Rhok.c           Make_InputFile_with_FinalCoord.c  TRAN_Calc_OneTransmission.c
   Divide_Conquer.c             Maketest.c                        TRAN_Calc_SelfEnergy.c
   Divide_Conquer_Dosout.c      malloc_multidimarray.c            TRAN_Calc_SurfGreen.c
   DosMain.c                    md2axsf.c                         TRAN_Calc_SurfGreen_Sanvito.c
   Dr_KumoF.c                   MD_pac.c                          TRAN_CDen_Main.c
   Dr_RadialF.c                 Memory_Leak_test.c                TRAN_Channel_Functions.c
   Dr_VH_AtomF.c                Merge_LogFile.c                   TRAN_Channel_Output.c
   Dr_VNAF.c                    mimic_sse.c                       TRAN_Check_Input.c
   dtime.c                      Mio_tester2.c                     TRAN_Check_Region.c
   EC.c                         Mio_tester.c                      TRAN_Check_Region_Lead.c
   Eff_Hub_Pot.c                Mixing_DM.c                       TRAN_Credit.c
   EigenBand_lapack.c           Mixing_H.c                        TRAN_Deallocate_Electrode_Grid.c
   Eigen_lapack2.c              mpao.c                            TRAN_Deallocate_RestartFile.c
   Eigen_lapack3.c              mpi_multi_world2.c                TRAN_DFT.c
   Eigen_lapack.c               mpi_multi_world.c                 TRAN_DFT_Dosout.c
   Eigen_PHH.c                  mpi_non_blocking.c                TRAN_DFT_NC.c
   Eigen_PReHH.c                MTRAN_EigenChannel.c              TRAN_Distribute_Node.c
   esp.c                        Mulliken_Charge.c                 TRAN_Input_std_Atoms0.c
   EulerAngle_Spin.c            NBO_Cluster.c                     TRAN_Input_std_Atoms2.c
   expao.c                      NBO_Krylov.c                      TRAN_Input_std_Atoms.c
   exx.c                        neb.c                             TRAN_Input_std.c
   exx_debug.c                  neb_check.c                       TRAN_Main_Analysis.c
   exx_file_eri.c               neb_run.c                         TRAN_Main_Analysis_NC.c
   exx_file_overlap.c           Nonlocal_Basis.c                  TRAN_Output_HKS.c
   exx_index.c                  Nonlocal_RadialF.c                TRAN_Output_HKS_Write_Grid.c
   exx_interface_openmx.c       Occupation_Number_LDA_U.c         TRAN_Output_Trans_HS.c
   exx_log.c                    openmx.c                          TRAN_Poisson.c
   exx_rhox.c                   openmx_common.c                   TRAN_Print.c
   exx_step1.c                  Opt_Contraction.c                 TRAN_Print_Grid.c
   exx_step2.c                  OpticalConductivityMain.c         TRAN_Read.c
   exx_vector.c                 Orbital_Moment.c                  TRAN_RestartFile.c
   exx_xc.c                     OutData_Binary.c                  TRAN_Set_CentOverlap.c
   File_CntCoes.c               OutData.c                         TRAN_Set_CentOverlap_NC.c
   Find_CGrids.c                Output_CompTime.c                 TRAN_Set_Electrode_Grid.c
   find_Emin0.c                 Output_Energy_Decomposition.c     TRAN_Set_IntegPath.c
   find_Emin2.c                 outputfile1.c                     TRAN_Set_MP.c
   find_Emin.c                  Overlap_Band.c                    TRAN_Set_SurfOverlap.c
   find_Emin_withS.c            Overlap_Cluster.c                 TRAN_Set_SurfOverlap_NC.c
   Force.c                      pdb2pao.c                         TRAN_Set_Value.c
   Force_HNL.c                  PhiF.c                            truncation.c
   Force_test.c                 Poisson.c                         Unfolding_Bands.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

In addition, the following library packages are linked:

  lapack,
  blas,
  fftw,
  MPICH2 or OpenMP

Copyright of the program package

The distribution of this program package follows the practice of the GNU General Public License [63]. 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 [106], ACT-JST [107], NAREGI [108], CREST-JST [109], MEXT [110], and CMSI [109].