├── .clang-format ├── .clang-tidy ├── .devcontainer └── devcontainer.json ├── .editorconfig ├── .github ├── ISSUE_TEMPLATE │ ├── bug-report.yml │ ├── code-quality.yml │ ├── documentation.yml │ ├── feature-request.yml │ ├── performance.yml │ ├── questions.yml │ └── tests.yml ├── dependabot.yml ├── pull_request_template.md └── workflows │ ├── build_test_cmake.yml │ ├── build_test_makefile.yml │ ├── coverage.yml │ ├── cuda.yml │ ├── devcontainer.yml │ ├── doxygen.yml │ ├── dynamic.yml │ ├── mirror_gitee.yml │ ├── performance.yml │ ├── pytest.yml │ ├── test.yml │ └── version_check.yml ├── .gitignore ├── .gitmodules ├── .gitpod.yml ├── .pre-commit-config.yaml ├── .readthedocs.yaml ├── CITATIONS.md ├── CMakeLists.txt ├── Dockerfile.cuda ├── Dockerfile.gnu ├── Dockerfile.intel ├── LICENSE ├── README.md ├── cmake ├── BuildInfo.cmake ├── CollectBuildInfoVars.cmake ├── FindBlas.cmake ├── FindCereal.cmake ├── FindDeePMD.cmake ├── FindELPA.cmake ├── FindFFTW3.cmake ├── FindLapack.cmake ├── FindLibComm.cmake ├── FindLibRI.cmake ├── FindLibxc.cmake ├── FindMKL.cmake ├── FindNEP.cmake ├── FindPEXSI.cmake ├── FindScaLAPACK.cmake ├── FindTensorFlow.cmake └── Testing.cmake ├── conda ├── conda_build_config.yaml └── meta.yaml ├── docs ├── CITATIONS.md ├── CONTRIBUTING.md ├── DevelopingTeam.md ├── Makefile ├── _static │ └── css │ │ └── custom.css ├── abacus-logo.jpg ├── abacus-logo.svg ├── advanced │ ├── acceleration │ │ ├── cuda.md │ │ └── index.rst │ ├── elec_properties │ │ ├── Berry_phase.md │ │ ├── Mulliken.md │ │ ├── band.md │ │ ├── charge.md │ │ ├── density_matrix.md │ │ ├── dos.md │ │ ├── hs_matrix.md │ │ ├── index.rst │ │ ├── position_matrix.md │ │ ├── potential.md │ │ └── wfc.md │ ├── input_files │ │ ├── index.rst │ │ ├── input-main.md │ │ ├── kpt.md │ │ └── stru.md │ ├── install.md │ ├── interface │ │ ├── Hefei-NAMD.md │ │ ├── ShengBTE.md │ │ ├── TB2J.md │ │ ├── Wannier90.md │ │ ├── ase.md │ │ ├── candela.md │ │ ├── deeph.md │ │ ├── deepks.md │ │ ├── deeptb.md │ │ ├── dpgen.md │ │ ├── index.rst │ │ ├── phonopy.md │ │ └── pyatb.md │ ├── json │ │ ├── json_add.md │ │ └── json_para.md │ ├── md.md │ ├── opt.md │ ├── output_files │ │ ├── index.rst │ │ └── running_scf.log.md │ ├── pp_orb.md │ └── scf │ │ ├── advanced.md │ │ ├── construct_H.md │ │ ├── converge.md │ │ ├── hsolver.md │ │ ├── index.rst │ │ ├── initialization.md │ │ ├── performance.md │ │ └── spin.md ├── community │ ├── cicd.md │ ├── contribution_guide.md │ └── faq.md ├── conf.py ├── index.rst ├── quick_start │ ├── easy_install.md │ ├── hands_on.md │ ├── input.md │ └── output.md └── requirements.txt ├── doxygen └── Doxyfile ├── examples ├── 01_bravais_lattice │ ├── README │ ├── fcc_SiO2 │ │ ├── INPUT │ │ ├── KPT │ │ ├── STRU │ │ └── run.sh │ ├── hexagonal_MoS2 │ │ ├── INPUT │ │ ├── KPT │ │ ├── STRU │ │ └── run.sh │ ├── runall.sh │ └── so_SnTe │ │ ├── INPUT │ │ ├── KPT │ │ ├── STRU │ │ └── run.sh ├── 02_scf │ ├── README │ ├── lcao_Cu │ │ ├── INPUT │ │ ├── KPT │ │ ├── STRU │ │ └── run.sh │ ├── lcao_Si2 │ │ ├── INPUT │ │ ├── KPT │ │ ├── STRU │ │ └── run.sh │ ├── lcao_ZnO │ │ ├── INPUT │ │ ├── KPT │ │ ├── STRU │ │ └── run.sh │ ├── pw_Si2 │ │ ├── INPUT │ │ ├── KPT │ │ ├── STRU │ │ └── run.sh │ └── runall.sh ├── 03_spin_polarized │ ├── AFM │ │ ├── INPUT │ │ ├── KPT │ │ ├── STRU │ │ ├── reference │ │ │ ├── mulliken.txt.ref │ │ │ ├── running_scf.log.ref │ │ │ └── scf.output.ref │ │ └── run.sh │ ├── ATOM │ │ ├── INPUT │ │ ├── KPT │ │ ├── STRU │ │ ├── reference │ │ │ ├── running_scf.log.ref │ │ │ └── scf.output.ref │ │ └── run.sh │ ├── FM │ │ ├── INPUT │ │ ├── KPT │ │ ├── STRU │ │ ├── reference │ │ │ ├── mulliken.txt.ref │ │ │ ├── running_scf.log.ref │ │ │ └── scf.output.ref │ │ └── run.sh │ ├── README │ └── runall.sh ├── 04_noncollinear │ ├── BCC_Fe_NC_ground_state │ │ ├── INPUT │ │ ├── KPT │ │ ├── STRU │ │ ├── reference │ │ │ ├── mulliken.txt.ref │ │ │ └── scf.output.ref │ │ └── run.sh │ ├── README │ └── runall.sh ├── 05_soc │ ├── pw_GaAs │ │ ├── INPUT-nscf │ │ ├── INPUT-scf │ │ ├── KPT-nscf │ │ ├── KPT-scf │ │ ├── STRU │ │ └── run.sh │ └── runall.sh ├── 06_smearing │ ├── README │ ├── lcao_fe │ │ ├── INPUT_1 │ │ ├── INPUT_2 │ │ ├── KPT │ │ ├── STRU │ │ ├── result.ref │ │ └── run.sh │ └── runall.sh ├── 07_charge_mixing │ ├── README │ ├── pw_Al │ │ ├── INPUT_1 │ │ ├── INPUT_2 │ │ ├── INPUT_3 │ │ ├── INPUT_4 │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── run.sh │ └── runall.sh ├── 08_charge_density │ ├── README │ ├── lcao_nspin1_Si2 │ │ ├── INPUT │ │ ├── KPT │ │ ├── STRU │ │ └── run.sh │ ├── pw_nspin1_Al │ │ ├── INPUT │ │ ├── KPT │ │ ├── STRU │ │ └── run.sh │ ├── pw_nspin2_Fe │ │ ├── INPUT │ │ ├── KPT │ │ ├── STRU │ │ └── run.sh │ └── runall.sh ├── 09_density_matrix │ ├── README │ ├── lcao_nspin1_Si2 │ │ ├── INPUT │ │ ├── STRU │ │ └── run.sh │ └── runall.sh ├── 10_hs_matrix │ ├── README │ ├── out_hs2_multik │ │ ├── INPUT │ │ ├── KPT │ │ ├── STRU │ │ ├── hrs1_nao.csr │ │ ├── run.sh │ │ └── srs1_nao.csr │ ├── out_hs_gammaonly │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ ├── hks1_nao.txt │ │ ├── run.sh │ │ └── sks1_nao.txt │ ├── out_hs_multik │ │ ├── INPUT │ │ ├── KPT │ │ ├── STRU │ │ └── run.sh │ ├── out_s_multik │ │ ├── INPUT │ │ ├── KPT │ │ ├── STRU │ │ ├── jd │ │ └── run.sh │ └── runall.sh ├── 11_wfc │ ├── README │ ├── lcao_ienvelope_Si2 │ │ ├── INPUT1 │ │ ├── INPUT2 │ │ ├── KPT │ │ ├── STRU │ │ └── run.sh │ ├── lcao_scf_Si2 │ │ ├── INPUT │ │ ├── KPT │ │ ├── STRU │ │ └── run.sh │ ├── pw_scf_Al │ │ ├── INPUT │ │ ├── KPT │ │ ├── STRU │ │ └── run.sh │ └── runall.sh ├── 12_band │ ├── README │ ├── lcao_Si2 │ │ ├── INPUT1 │ │ ├── INPUT2 │ │ ├── KLINES │ │ ├── KPT │ │ ├── STRU │ │ └── run.sh │ ├── pw_Al │ │ ├── INPUT1 │ │ ├── INPUT2 │ │ ├── KLINES │ │ ├── KPT │ │ ├── STRU │ │ └── run.sh │ └── runall.sh ├── 13_dos │ ├── README │ ├── lcao_Si2 │ │ ├── INPUT1 │ │ ├── INPUT2 │ │ ├── KPT1 │ │ ├── KPT2 │ │ ├── STRU │ │ └── run.sh │ ├── pw_Al │ │ ├── INPUT1 │ │ ├── INPUT2 │ │ ├── KPT1 │ │ ├── KPT2 │ │ ├── STRU │ │ └── run.sh │ └── runall.sh ├── 14_mulliken │ ├── README │ ├── lcao_Si2 │ │ ├── INPUT │ │ ├── KPT │ │ ├── STRU │ │ └── run.sh │ └── runall.sh ├── 15_force │ ├── README │ ├── pw_Si2 │ │ ├── INPUT │ │ ├── KPT │ │ ├── STRU │ │ └── run.sh │ └── runall.sh ├── 16_stress │ ├── README │ ├── pw_Si2 │ │ ├── INPUT │ │ ├── KPT │ │ ├── STRU │ │ └── run.sh │ └── runall.sh ├── 17_relax │ ├── README │ ├── lcao_gammaonly_Si2 │ │ ├── INPUT │ │ ├── KPT │ │ ├── STRU │ │ └── run.sh │ ├── lcao_output │ │ ├── INPUT │ │ ├── KPT │ │ └── STRU │ ├── pw_al │ │ ├── INPUT │ │ ├── KPT │ │ ├── STRU │ │ ├── log.ref │ │ └── run.sh │ ├── pw_output │ │ ├── INPUT │ │ ├── KPT │ │ └── STRU │ └── runall.sh ├── 18_md │ ├── README │ ├── lcao_gammaonly_Si8 │ │ ├── INPUT_0 │ │ ├── INPUT_1 │ │ ├── INPUT_2 │ │ ├── INPUT_3 │ │ ├── INPUT_4 │ │ ├── INPUT_5 │ │ ├── INPUT_6 │ │ ├── INPUT_7 │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── run.sh │ └── runall.sh ├── 19_dftu │ ├── NiO │ │ ├── INPUT │ │ ├── KPT │ │ ├── STRU │ │ └── run.sh │ ├── README │ └── runall.sh ├── 20_hybrid_func │ ├── README │ ├── lcao_Si2 │ │ ├── INPUT │ │ ├── KPT │ │ ├── STRU │ │ ├── log_ref │ │ ├── run.sh │ │ └── running_scf.log_ref │ ├── pw_Si2 │ │ ├── INPUT │ │ ├── KPT │ │ └── STRU │ └── runall.sh ├── 21_deepks │ ├── README │ ├── lcao_CsPbI3 │ │ ├── INPUT │ │ ├── STRU │ │ ├── jle.orb │ │ ├── model.ptg │ │ └── run.sh │ ├── lcao_H2O │ │ ├── INPUT │ │ ├── KPT │ │ ├── STRU │ │ ├── jle.orb │ │ ├── model.ptg │ │ └── run.sh │ ├── pw_H2O │ │ ├── INPUT │ │ ├── KPT │ │ ├── STRU │ │ ├── descriptor.dat.bak │ │ ├── logout.bak │ │ └── run.sh │ └── runall.sh ├── 22_rt-tddft │ ├── Absoption_spectrum │ │ ├── H2_length │ │ │ ├── INPUT │ │ │ ├── KPT │ │ │ ├── STRU │ │ │ └── run.sh │ │ ├── H2_velocity │ │ │ ├── INPUT │ │ │ ├── KPT │ │ │ ├── STRU │ │ │ └── run.sh │ │ └── README │ └── README ├── 23_sdft │ ├── README │ ├── pw_Si2 │ │ ├── INPUT │ │ ├── KPT │ │ ├── STRU │ │ └── run.sh │ ├── pw_md_Al │ │ ├── INPUT │ │ ├── KPT │ │ ├── STRU │ │ └── run.sh │ └── runall.sh ├── 24_lr-tddft │ ├── H2-RI-J-aims-benchmark │ │ ├── INPUT │ │ ├── KPT │ │ ├── STRU │ │ └── aims-files │ │ │ ├── Cs_data_0.txt │ │ │ ├── KS_eigenvectors.out │ │ │ ├── band_out │ │ │ └── coulomb_mat_0.txt │ ├── lcao_H2O │ │ ├── INPUT │ │ └── STRU │ └── lcao_Si2 │ │ ├── INPUT │ │ ├── KPT │ │ └── STRU ├── 25_vdw │ ├── README │ ├── runall.sh │ ├── si2-vdwd2 │ │ ├── INPUT1 │ │ ├── INPUT2 │ │ ├── KPT │ │ ├── STRU │ │ ├── c6.txt │ │ └── run.sh │ └── si2-vdwd3 │ │ ├── INPUT1 │ │ ├── INPUT2 │ │ ├── INPUT3 │ │ ├── KPT │ │ ├── STRU │ │ └── run.sh ├── 26_berryphase │ ├── README │ ├── lcao_PbTiO3 │ │ ├── INPUT-nscf-a │ │ ├── INPUT-nscf-b │ │ ├── INPUT-nscf-c │ │ ├── INPUT-scf │ │ ├── KPT-nscf-a │ │ ├── KPT-nscf-b │ │ ├── KPT-nscf-c │ │ ├── KPT-scf │ │ ├── STRU │ │ └── run.sh │ ├── pw_PbTiO3 │ │ ├── INPUT-nscf-a │ │ ├── INPUT-nscf-b │ │ ├── INPUT-nscf-c │ │ ├── INPUT-scf │ │ ├── KPT-nscf-a │ │ ├── KPT-nscf-b │ │ ├── KPT-nscf-c │ │ ├── KPT-scf │ │ ├── STRU │ │ └── run.sh │ └── runall.sh ├── 27_fixed_occ │ ├── INPUT │ ├── README.md │ └── STRU ├── 28_efield │ ├── Pt-slab │ │ ├── INPUT │ │ ├── STRU │ │ ├── run.sh │ │ └── running_scf.ref │ ├── README │ └── runall.sh ├── 29_dipole_corr │ ├── Pt-slab │ │ ├── INPUT1 │ │ ├── INPUT2 │ │ ├── STRU │ │ ├── run.sh │ │ ├── running_scf.ref1 │ │ └── running_scf.ref2 │ ├── README │ └── runall.sh ├── 30_elec_pot │ ├── README │ ├── lcao_Si │ │ ├── INPUT │ │ ├── KPT │ │ ├── STRU │ │ └── run.sh │ └── runall.sh ├── 31_comp_charge │ ├── Pt-slab │ │ ├── INPUT │ │ ├── STRU │ │ ├── run.sh │ │ └── running_scf.ref │ ├── README │ └── runall.sh ├── 32_imp_sol_model │ ├── Pt-slab │ │ ├── INPUT │ │ ├── STRU │ │ └── run.sh │ ├── README │ └── runall.sh ├── 33_uspp │ ├── README │ ├── bcc_Fe │ │ ├── INPUT │ │ ├── KPT │ │ ├── STRU │ │ └── run.sh │ └── runall.sh ├── 34_bsse │ ├── README │ ├── runall.sh │ └── water │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU_0 │ │ ├── STRU_1 │ │ ├── STRU_2 │ │ ├── STRU_3 │ │ ├── result.ref │ │ └── run.sh ├── 35_pexsi │ ├── md_Si8 │ │ ├── INPUT │ │ ├── KPT │ │ └── STRU │ ├── scf_Si64 │ │ ├── INPUT │ │ ├── KPT │ │ └── STRU │ └── scf_spin_Fe2 │ │ ├── INPUT │ │ ├── KPT │ │ └── STRU ├── 36_gpu │ ├── si16_lcao │ │ ├── INPUT │ │ ├── KPT │ │ └── STRU │ └── si16_pw │ │ ├── INPUT │ │ ├── KPT │ │ └── STRU ├── README ├── SETENV ├── dflow_run.py ├── interface_ShengBTE │ ├── LCAO │ │ ├── 2nd │ │ │ ├── INPUT │ │ │ ├── KPT │ │ │ ├── STRU │ │ │ ├── Si_ONCV_PBE-1.0.upf │ │ │ ├── Si_gga_7au_100Ry_2s2p1d.orb │ │ │ ├── au2si.py │ │ │ ├── band.conf │ │ │ └── setting.conf │ │ ├── 3rd │ │ │ ├── POSCAR │ │ │ ├── Si_ONCV_PBE-1.0.upf │ │ │ ├── Si_gga_7au_100Ry_2s2p1d.orb │ │ │ ├── aba2vasp.py │ │ │ ├── pos2stru.py │ │ │ └── run_stru.sh │ │ └── shengbte │ │ │ ├── CONTROL │ │ │ ├── FORCE_CONSTANTS_2ND │ │ │ ├── FORCE_CONSTANTS_3RD │ │ │ └── Ref │ │ │ └── BTE.KappaTensorVsT_CONV │ └── PW │ │ ├── 2nd │ │ ├── INPUT │ │ ├── KPT │ │ ├── STRU │ │ ├── Si_ONCV_PBE-1.2.upf │ │ ├── au2si.py │ │ ├── band.conf │ │ └── setting.conf │ │ ├── 3rd │ │ ├── POSCAR │ │ ├── Si_ONCV_PBE-1.2.upf │ │ ├── aba2vasp.py │ │ ├── pos2stru.py │ │ └── run_stru.sh │ │ └── shengbte │ │ ├── CONTROL │ │ ├── FORCE_CONSTANTS_2ND │ │ ├── FORCE_CONSTANTS_3RD │ │ └── Ref │ │ └── BTE.KappaTensorVsT_CONV ├── interface_dpgen │ ├── autotest │ │ ├── Al.PD04.PBE.UPF │ │ ├── Al_gga_10au_100Ry_3s3p2d.orb │ │ ├── INPUT │ │ ├── INPUT.rlx │ │ ├── confs │ │ │ └── STRU │ │ ├── machine.json │ │ └── property.json │ └── init_and_run │ │ ├── Al.STRU │ │ ├── Al_ONCV_PBE-1.0.upf │ │ ├── INPUT │ │ ├── INPUT.md │ │ ├── KPT │ │ ├── init.json │ │ ├── machine.json │ │ └── run_param.json ├── interface_hefei-namd │ ├── INPUT │ ├── README │ └── STRU ├── interface_phonopy │ ├── Al.PD04.PBE.UPF │ ├── Al_gga_10au_100Ry_3s3p2d.orb │ ├── INPUT │ ├── KPT │ ├── STRU │ ├── STRU-001 │ ├── band.conf │ └── setting.conf ├── interface_wannier90 │ ├── ABACUS_towannier90_lcao │ │ ├── INPUT-nscf │ │ ├── INPUT-scf │ │ ├── KPT-nscf │ │ ├── KPT-scf │ │ ├── STRU │ │ ├── diamond.nnkp │ │ └── diamond.win │ ├── ABACUS_towannier90_lcao_in_pw │ │ ├── INPUT │ │ ├── INPUT-nscf │ │ ├── INPUT-scf │ │ ├── KPT │ │ ├── KPT-nscf │ │ ├── KPT-scf │ │ ├── STRU │ │ ├── diamond.nnkp │ │ └── diamond.win │ ├── ABACUS_towannier90_pw │ │ ├── INPUT-nscf │ │ ├── INPUT-scf │ │ ├── KPT-nscf │ │ ├── KPT-scf │ │ ├── STRU │ │ ├── diamond.nnkp │ │ └── diamond.win │ ├── Readme.md │ └── wannier │ │ └── diamond.win ├── matrix_hs │ ├── out_hs2_multik │ │ ├── hrs1_nao.csr │ │ └── srs1_nao.csr │ └── out_hs_gammaonly │ │ ├── README │ │ ├── hks1_nao.txt │ │ └── sks1_nao.txt ├── relax │ ├── lcao_output │ │ ├── INPUT │ │ ├── KPT │ │ └── STRU │ └── pw_output │ │ ├── INPUT │ │ ├── KPT │ │ └── STRU └── vc-Si-Al-Nacl-example │ ├── a-Si2_diamond │ ├── lcao-basis │ │ ├── 00-Fit │ │ │ ├── FitRun.sh │ │ │ ├── INPUT │ │ │ ├── KPT │ │ │ ├── STRU │ │ │ ├── Si.pz-vbc.UPF │ │ │ ├── Si_50Ry_8.0au_dzp │ │ │ └── Submit_Einstein_intel.sh │ │ ├── 01-10.21a0 │ │ │ ├── INPUT │ │ │ ├── KPT │ │ │ ├── STRU │ │ │ ├── Si.pz-vbc.UPF │ │ │ ├── Si_50Ry_8.0au_dzp │ │ │ └── Submit_Einstein_intel.sh-218-sample │ │ ├── 02-10.00a0 │ │ │ ├── INPUT │ │ │ ├── KPT │ │ │ ├── STRU │ │ │ ├── Si.pz-vbc.UPF │ │ │ ├── Si_50Ry_8.0au_dzp │ │ │ └── Submit_Einstein_intel.sh-218-sample │ │ ├── 03-10.40a0 │ │ │ ├── INPUT │ │ │ ├── KPT │ │ │ ├── STRU │ │ │ ├── Si.pz-vbc.UPF │ │ │ ├── Si_50Ry_8.0au_dzp │ │ │ └── Submit_Einstein_intel.sh-218-sample │ │ ├── 04-10.21a0-0.01atom1 │ │ │ ├── INPUT │ │ │ ├── KPT │ │ │ ├── STRU │ │ │ ├── Si.pz-vbc.UPF │ │ │ ├── Si_50Ry_8.0au_dzp │ │ │ ├── Submit_Einstein_intel.sh-218-sample │ │ │ └── bak-STRU │ │ └── 05-10.21a0-0.51a │ │ │ ├── INPUT │ │ │ ├── KPT │ │ │ ├── STRU │ │ │ ├── Si.pz-vbc.UPF │ │ │ ├── Si_50Ry_8.0au_dzp │ │ │ └── Submit_Einstein_intel.sh-218-sample │ └── pw-basis │ │ ├── 00-Fit │ │ ├── FitRun.sh │ │ ├── INPUT │ │ ├── KPT │ │ ├── STRU │ │ ├── Si.pz-vbc.UPF │ │ └── Si_50Ry_8.0au_dzp │ │ ├── 01-10.21a0 │ │ ├── INPUT │ │ ├── KPT │ │ ├── STRU │ │ ├── Si.pz-vbc.UPF │ │ └── Si_50Ry_8.0au_dzp │ │ ├── 02-10.00a0 │ │ ├── INPUT │ │ ├── KPT │ │ ├── STRU │ │ ├── Si.pz-vbc.UPF │ │ └── Si_50Ry_8.0au_dzp │ │ ├── 03-10.40a0 │ │ ├── INPUT │ │ ├── KPT │ │ ├── STRU │ │ ├── Si.pz-vbc.UPF │ │ └── Si_50Ry_8.0au_dzp │ │ ├── 04-10.21a0-0.01atom1 │ │ ├── INPUT │ │ ├── KPT │ │ ├── STRU │ │ ├── Si.pz-vbc.UPF │ │ └── Si_50Ry_8.0au_dzp │ │ └── 05-10.21a0-0.51a │ │ ├── INPUT │ │ ├── KPT │ │ ├── STRU │ │ ├── Si.pz-vbc.UPF │ │ ├── Si_50Ry_8.0au_dzp │ │ └── Submit_Einstein_intel.sh-218-sample │ ├── b-Al_PrimCell │ ├── lcao-basis │ │ ├── Al.pz-vbc.UPF │ │ ├── Al_pz-vbc_9.0au_50Ry_2s2d1p │ │ ├── INPUT │ │ ├── KPT │ │ ├── STRU │ │ └── intelmpi_job.pbs │ └── pw-basis │ │ ├── Al.pz-vbc.UPF │ │ ├── Al_pz-vbc_9.0au_50Ry_2s2d1p │ │ ├── INPUT │ │ ├── KPT │ │ ├── STRU │ │ ├── Submit_Einstein_intel.sh-218-sample │ │ └── intelmpi_job.pbs │ └── c-NaCl │ ├── lcao-basis │ ├── Cl.pz-bhs.UPF │ ├── Cl_pz-bhs_8.0au_50Ry_2s2d1p │ ├── INPUT │ ├── KPT │ ├── Na.pz-n-vbc.UPF │ ├── Na_lda_9.0au_50Ry_2s2p1d │ ├── STRU │ ├── Submit_Einstein_intel.sh │ └── intelmpi_job.pbs │ └── pw-basis │ ├── Cl.pz-bhs.UPF │ ├── INPUT │ ├── KPT │ ├── Na.pz-n-vbc.UPF │ ├── STRU │ ├── Submit_Einstein_intel.sh-218-sample │ └── intelmpi_job.pbs ├── generate_build_info.sh ├── python └── pyabacus │ ├── .github │ ├── dependabot.yml │ └── workflows │ │ ├── conda.yml │ │ ├── enscripten.yaml │ │ ├── pip.yml │ │ └── wheels.yml │ ├── .gitignore │ ├── .pre-commit-config.yaml │ ├── CMakeLists.txt │ ├── CONTRIBUTING.md │ ├── README.md │ ├── conda.recipe │ └── meta.yaml │ ├── examples │ ├── Si2.mat │ ├── diago_matrix.py │ ├── ex_s_rotate.py │ ├── indexmap.py │ ├── vis_nao.py │ └── wigner_real.py │ ├── noxfile.py │ ├── pyproject.toml │ ├── src │ ├── ModuleBase │ │ ├── CMakeLists.txt │ │ └── py_base_math.cpp │ ├── ModuleNAO │ │ ├── CMakeLists.txt │ │ └── py_m_nao.cpp │ ├── hsolver │ │ ├── CMakeLists.txt │ │ ├── py_diago_cg.hpp │ │ ├── py_diago_dav_subspace.hpp │ │ ├── py_diago_david.hpp │ │ └── py_hsolver.cpp │ ├── py_numerical_radial.cpp │ └── pyabacus │ │ ├── ModuleBase │ │ ├── __init__.py │ │ └── _module_base.py │ │ ├── ModuleNAO │ │ ├── __init__.py │ │ └── _module_nao.py │ │ ├── __init__.py │ │ ├── cell.py │ │ ├── hsolver │ │ ├── __init__.py │ │ └── _hsolver.py │ │ └── io │ │ ├── __init__.py │ │ ├── stru.py │ │ ├── utils.py │ │ └── xyz.py │ └── tests │ ├── test_base_math.py │ ├── test_cell.py │ ├── test_cell │ ├── h2o.xyz │ └── lcao_ZnO │ │ ├── INPUT │ │ ├── KPT │ │ ├── STRU │ │ └── run.sh │ ├── test_diag │ ├── Na5.mat │ └── Si2.mat │ ├── test_hsolver.py │ └── test_m_nao.py ├── source ├── CMakeLists.txt ├── Makefile ├── Makefile.Objects ├── Makefile.vars ├── README ├── source_base │ ├── CMakeLists.txt │ ├── abfs-vector3_order.cpp │ ├── abfs-vector3_order.h │ ├── array_pool.h │ ├── assoc_laguerre.cpp │ ├── assoc_laguerre.h │ ├── atom_in.h │ ├── clebsch_gordan_coeff.cpp │ ├── clebsch_gordan_coeff.h │ ├── complexarray.cpp │ ├── complexarray.h │ ├── complexmatrix.cpp │ ├── complexmatrix.h │ ├── constants.h │ ├── container_operator.h │ ├── cubic_spline.cpp │ ├── cubic_spline.h │ ├── element_basis_index.cpp │ ├── element_basis_index.h │ ├── element_covalent_radius.h │ ├── element_elec_config.h │ ├── element_name.h │ ├── export.cpp │ ├── export.h │ ├── formatter.h │ ├── gather_math_lib_info.cpp │ ├── global_file.cpp │ ├── global_file.h │ ├── global_function-func_each_2.h │ ├── global_function.cpp │ ├── global_function.h │ ├── global_function_ddotreal.cpp │ ├── global_variable.cpp │ ├── global_variable.h │ ├── gram_schmidt_orth-inl.h │ ├── gram_schmidt_orth.h │ ├── intarray.cpp │ ├── intarray.h │ ├── inverse_matrix.cpp │ ├── inverse_matrix.h │ ├── kernels │ │ ├── cuda │ │ │ ├── math_kernel_op.cu │ │ │ ├── math_kernel_op_vec.cu │ │ │ └── math_ylm_op.cu │ │ ├── dsp │ │ │ ├── dsp_connector.cpp │ │ │ └── dsp_connector.h │ │ ├── math_kernel_op.cpp │ │ ├── math_kernel_op.h │ │ ├── math_kernel_op_vec.cpp │ │ ├── math_ylm_op.cpp │ │ ├── math_ylm_op.h │ │ ├── rocm │ │ │ ├── math_kernel_op.hip.cu │ │ │ ├── math_kernel_op_vec.hip.cu │ │ │ └── math_ylm_op.hip.cu │ │ └── test │ │ │ ├── CMakeLists.txt │ │ │ ├── math_kernel_test.cpp │ │ │ └── math_ylm_op_test.cpp │ ├── libm │ │ ├── LICENCE │ │ ├── README.md │ │ ├── branred.cpp │ │ ├── cexp.cpp │ │ ├── exp.cpp │ │ ├── libm.h │ │ ├── sincos.cpp │ │ └── test │ │ │ ├── CMakeLists.txt │ │ │ └── libm_test.cpp │ ├── macros.h │ ├── main.cpp │ ├── math_bspline.cpp │ ├── math_bspline.h │ ├── math_chebyshev.cpp │ ├── math_chebyshev.h │ ├── math_erf_complex.cpp │ ├── math_erf_complex.h │ ├── math_integral.cpp │ ├── math_integral.h │ ├── math_lebedev_laikov.cpp │ ├── math_lebedev_laikov.h │ ├── math_polyint.cpp │ ├── math_polyint.h │ ├── math_sphbes.cpp │ ├── math_sphbes.h │ ├── math_ylmreal.cpp │ ├── math_ylmreal.h │ ├── mathzone.h │ ├── mathzone_add1.cpp │ ├── mathzone_add1.h │ ├── matrix-inl.h │ ├── matrix.cpp │ ├── matrix.h │ ├── matrix3.cpp │ ├── matrix3.h │ ├── matrix_wrapper.h │ ├── matrix_wrapper_tianhe2.h │ ├── mcd.c │ ├── mcd.h │ ├── memory.cpp │ ├── memory.h │ ├── module_container │ │ ├── ATen │ │ │ ├── core │ │ │ │ ├── CMakeLists.txt │ │ │ │ ├── tensor.cpp │ │ │ │ ├── tensor.h │ │ │ │ ├── tensor_accessor.h │ │ │ │ ├── tensor_buffer.cpp │ │ │ │ ├── tensor_buffer.h │ │ │ │ ├── tensor_map.cpp │ │ │ │ ├── tensor_map.h │ │ │ │ ├── tensor_shape.cpp │ │ │ │ ├── tensor_shape.h │ │ │ │ ├── tensor_types.cpp │ │ │ │ ├── tensor_types.h │ │ │ │ └── tensor_utils.h │ │ │ ├── kernels │ │ │ │ ├── CMakeLists.txt │ │ │ │ ├── blas.cpp │ │ │ │ ├── blas.h │ │ │ │ ├── cuda │ │ │ │ │ ├── blas.cu │ │ │ │ │ ├── lapack.cu │ │ │ │ │ ├── linalg.cu │ │ │ │ │ └── memory.cu │ │ │ │ ├── lapack.cpp │ │ │ │ ├── lapack.h │ │ │ │ ├── linalg.cpp │ │ │ │ ├── linalg.h │ │ │ │ ├── memory.h │ │ │ │ ├── memory_impl.cpp │ │ │ │ ├── rocm │ │ │ │ │ ├── blas.hip.cu │ │ │ │ │ ├── lapack.hip.cu │ │ │ │ │ ├── linalg.hip.cu │ │ │ │ │ └── memory.hip.cu │ │ │ │ └── test │ │ │ │ │ ├── CMakeLists.txt │ │ │ │ │ ├── blas_test.cpp │ │ │ │ │ ├── lapack_test.cpp │ │ │ │ │ ├── linalg_test.cpp │ │ │ │ │ └── memory_test.cpp │ │ │ ├── ops │ │ │ │ ├── CMakeLists.txt │ │ │ │ ├── einsum_op.cpp │ │ │ │ ├── einsum_op.h │ │ │ │ ├── linalg_op.cpp │ │ │ │ ├── linalg_op.h │ │ │ │ └── test │ │ │ │ │ ├── CMakeLists.txt │ │ │ │ │ ├── einsum_op_test.cpp │ │ │ │ │ └── linalg_op_test.cpp │ │ │ └── tensor.h │ │ ├── CMakeLists.txt │ │ ├── base │ │ │ ├── core │ │ │ │ ├── CMakeLists.txt │ │ │ │ ├── allocator.h │ │ │ │ ├── bfc_allocator.h │ │ │ │ ├── cpu_allocator.cpp │ │ │ │ ├── cpu_allocator.h │ │ │ │ ├── gpu_allocator.cpp │ │ │ │ ├── gpu_allocator.h │ │ │ │ ├── refcount.cpp │ │ │ │ └── refcount.h │ │ │ ├── macros │ │ │ │ ├── cuda.h │ │ │ │ ├── macros.h │ │ │ │ └── rocm.h │ │ │ ├── third_party │ │ │ │ ├── blas.h │ │ │ │ ├── cublas.h │ │ │ │ ├── cusolver.h │ │ │ │ ├── hipblas.h │ │ │ │ ├── hipsolver.h │ │ │ │ └── lapack.h │ │ │ └── utils │ │ │ │ ├── array_ref.h │ │ │ │ ├── gtest.h │ │ │ │ └── logging.h │ │ └── test │ │ │ ├── CMakeLists.txt │ │ │ ├── allocator_test.cpp │ │ │ ├── tensor_accessor_test.cpp │ │ │ ├── tensor_buffer_test.cpp │ │ │ ├── tensor_map_test.cpp │ │ │ ├── tensor_shape_test.cpp │ │ │ ├── tensor_test.cpp │ │ │ └── tensor_utils_test.cpp │ ├── module_device │ │ ├── CMakeLists.txt │ │ ├── cuda │ │ │ └── memory_op.cu │ │ ├── cuda_compat.h │ │ ├── device.cpp │ │ ├── device.h │ │ ├── memory_op.cpp │ │ ├── memory_op.h │ │ ├── output_device.cpp │ │ ├── rocm │ │ │ └── memory_op.hip.cu │ │ ├── test │ │ │ ├── CMakeLists.txt │ │ │ ├── device_test.cpp │ │ │ └── memory_test.cpp │ │ └── types.h │ ├── module_external │ │ ├── blacs_connector.h │ │ ├── blas_connector.h │ │ ├── blas_connector_base.cpp │ │ ├── blas_connector_matrix.cpp │ │ ├── blas_connector_vector.cpp │ │ ├── lapack_connector.h │ │ └── scalapack_connector.h │ ├── module_fft │ │ ├── fft_base.h │ │ ├── fft_bundle.cpp │ │ ├── fft_bundle.h │ │ ├── fft_cpu.cpp │ │ ├── fft_cpu.h │ │ ├── fft_cpu_float.cpp │ │ ├── fft_cuda.cpp │ │ ├── fft_cuda.h │ │ ├── fft_dsp.cpp │ │ ├── fft_dsp.h │ │ ├── fft_dsp_float.cpp │ │ ├── fft_rocm.cpp │ │ └── fft_rocm.h │ ├── module_grid │ │ ├── batch.cpp │ │ ├── batch.h │ │ ├── delley.cpp │ │ ├── delley.h │ │ ├── partition.cpp │ │ ├── partition.h │ │ ├── radial.cpp │ │ ├── radial.h │ │ └── test │ │ │ ├── CMakeLists.txt │ │ │ ├── test_batch.cpp │ │ │ ├── test_delley.cpp │ │ │ ├── test_partition.cpp │ │ │ └── test_radial.cpp │ ├── module_mixing │ │ ├── broyden_mixing.cpp │ │ ├── broyden_mixing.h │ │ ├── mixing.cpp │ │ ├── mixing.h │ │ ├── mixing_data.cpp │ │ ├── mixing_data.h │ │ ├── plain_mixing.cpp │ │ ├── plain_mixing.h │ │ ├── pulay_mixing.cpp │ │ ├── pulay_mixing.h │ │ └── test │ │ │ ├── CMakeLists.txt │ │ │ └── mixing_test.cpp │ ├── mymath.cpp │ ├── mymath.h │ ├── name_angular.h │ ├── ndarray.h │ ├── opt_CG.cpp │ ├── opt_CG.h │ ├── opt_DCsrch.cpp │ ├── opt_DCsrch.h │ ├── opt_TN.hpp │ ├── para_gemm.cpp │ ├── para_gemm.h │ ├── parallel_2d.cpp │ ├── parallel_2d.h │ ├── parallel_comm.cpp │ ├── parallel_comm.h │ ├── parallel_common.cpp │ ├── parallel_common.h │ ├── parallel_device.cpp │ ├── parallel_device.h │ ├── parallel_global.cpp │ ├── parallel_global.h │ ├── parallel_reduce.cpp │ ├── parallel_reduce.h │ ├── projgen.cpp │ ├── projgen.h │ ├── random.h │ ├── realarray.cpp │ ├── realarray.h │ ├── sph_bessel_recursive-d1.cpp │ ├── sph_bessel_recursive-d2.cpp │ ├── sph_bessel_recursive.h │ ├── spherical_bessel_transformer.cpp │ ├── spherical_bessel_transformer.h │ ├── test │ │ ├── CMakeLists.txt │ │ ├── abfs-vector3_order_test.cpp │ │ ├── assoc_laguerre_test.cpp │ │ ├── atom_in_test.cpp │ │ ├── blas_connector_test.cpp │ │ ├── clebsch_gordan_coeff_test.cpp │ │ ├── complexarray_test.cpp │ │ ├── complexmatrix_test.cpp │ │ ├── container_operator_test.cpp │ │ ├── cubic_spline_test.cpp │ │ ├── data │ │ │ ├── bjo.bin │ │ │ ├── bjxo.bin │ │ │ ├── cos_periodic.dat │ │ │ ├── exp_first_deriv.dat │ │ │ ├── gen_ref.py │ │ │ ├── log_second_deriv.dat │ │ │ ├── sin_not_a_knot.dat │ │ │ ├── sqrt_mix_bc.dat │ │ │ ├── three_points_not_a_knot.dat │ │ │ ├── two_points_first_deriv.dat │ │ │ ├── two_points_periodic.dat │ │ │ └── two_points_second_deriv.dat │ │ ├── element_basis_index_test.cpp │ │ ├── formatter_test.cpp │ │ ├── global_file_test.cpp │ │ ├── global_function_test.cpp │ │ ├── gram_schmidt_orth_test.cpp │ │ ├── intarray_test.cpp │ │ ├── inverse_matrix_test.cpp │ │ ├── lapack_connector_test.cpp │ │ ├── math_bspline_test.cpp │ │ ├── math_chebyshev_test.cpp │ │ ├── math_integral_test.cpp │ │ ├── math_polyint_test.cpp │ │ ├── math_sphbes_test.cpp │ │ ├── math_ylmreal_test.cpp │ │ ├── mathzone_add1_test.cpp │ │ ├── mathzone_test.cpp │ │ ├── matrix3_test.cpp │ │ ├── matrix_test.cpp │ │ ├── memory_test.cpp │ │ ├── mymath_test.cpp │ │ ├── ndarray_test.cpp │ │ ├── opt_CG_test.cpp │ │ ├── opt_TN_test.cpp │ │ ├── opt_test_tools.cpp │ │ ├── opt_test_tools.h │ │ ├── perf_sphbes_test.cpp │ │ ├── realarray_test.cpp │ │ ├── sph_bessel_recursive_test.cpp │ │ ├── spherical_bessel_transformer_test.cpp │ │ ├── test_lebedev_laikov.cpp │ │ ├── timer_test.cpp │ │ ├── tool_check_test.cpp │ │ ├── tool_quit_no_exit.cpp │ │ ├── tool_quit_test.cpp │ │ ├── tool_threading_test.cpp │ │ ├── tool_title_test.cpp │ │ ├── vector3_test.cpp │ │ └── ylm_test.cpp │ ├── test_parallel │ │ ├── CMakeLists.txt │ │ ├── blacs_connector_test.cpp │ │ ├── blacs_connector_test.sh │ │ ├── math_chebyshev_mpi_test.cpp │ │ ├── parallel_2d_test.cpp │ │ ├── parallel_2d_test.sh │ │ ├── parallel_common_test.cpp │ │ ├── parallel_common_test.sh │ │ ├── parallel_global_test.cpp │ │ ├── parallel_global_test.sh │ │ ├── parallel_reduce_test.cpp │ │ ├── parallel_reduce_test.sh │ │ └── test_para_gemm.cpp │ ├── timer.cpp │ ├── timer.h │ ├── tool_check.cpp │ ├── tool_check.h │ ├── tool_quit.cpp │ ├── tool_quit.h │ ├── tool_threading.h │ ├── tool_title.cpp │ ├── tool_title.h │ ├── vector3.h │ ├── ylm.cpp │ └── ylm.h ├── source_basis │ ├── module_ao │ │ ├── 1_Documents │ │ │ ├── README │ │ │ ├── doxygen │ │ │ │ └── conf_orb │ │ │ └── sphinx │ │ │ │ ├── Makefile │ │ │ │ ├── make.bat │ │ │ │ ├── requirements.txt │ │ │ │ └── source │ │ │ │ ├── conf.py │ │ │ │ └── index.rst │ │ ├── CMakeLists.txt │ │ ├── ORB_atomic.cpp │ │ ├── ORB_atomic.h │ │ ├── ORB_atomic_lm.cpp │ │ ├── ORB_atomic_lm.h │ │ ├── ORB_gaunt_table.cpp │ │ ├── ORB_gaunt_table.h │ │ ├── ORB_nonlocal.cpp │ │ ├── ORB_nonlocal.h │ │ ├── ORB_nonlocal_lm.cpp │ │ ├── ORB_nonlocal_lm.h │ │ ├── ORB_read.cpp │ │ ├── ORB_read.h │ │ ├── README │ │ ├── element_basis_index-ORB.cpp │ │ ├── element_basis_index-ORB.h │ │ ├── parallel_orbitals.cpp │ │ ├── parallel_orbitals.h │ │ └── test │ │ │ ├── 1_snap_equal_test.cpp │ │ │ ├── CMakeLists.txt │ │ │ ├── GaAs │ │ │ ├── As_dojo.orb │ │ │ ├── Ga_dojo.orb │ │ │ ├── README │ │ │ └── STRU │ │ │ ├── ORB_atomic_lm_test.cpp │ │ │ ├── ORB_nonlocal_lm_test.cpp │ │ │ ├── ORB_nonlocal_test.cpp │ │ │ ├── ORB_read_test.cpp │ │ │ ├── ORB_unittest.cpp │ │ │ ├── ORB_unittest.h │ │ │ ├── README │ │ │ ├── lcao_H2O │ │ │ ├── H_ONCV_PBE-1.0.upf │ │ │ ├── H_gga_8au_60Ry_2s1p.orb │ │ │ ├── O_ONCV_PBE-1.0.upf │ │ │ ├── O_gga_7au_60Ry_2s2p1d.orb │ │ │ ├── README │ │ │ ├── STRU │ │ │ ├── jle.orb │ │ │ └── model.ptg │ │ │ ├── orb_obj │ │ │ └── README │ │ │ ├── parallel_orbitals_test.cpp │ │ │ └── parallel_orbitals_test.sh │ ├── module_nao │ │ ├── CMakeLists.txt │ │ ├── atomic_radials.cpp │ │ ├── atomic_radials.h │ │ ├── beta_radials.cpp │ │ ├── beta_radials.h │ │ ├── hydrogen_radials.cpp │ │ ├── hydrogen_radials.h │ │ ├── numerical_radial.cpp │ │ ├── numerical_radial.h │ │ ├── pswfc_radials.cpp │ │ ├── pswfc_radials.h │ │ ├── radial_collection.cpp │ │ ├── radial_collection.h │ │ ├── radial_set.cpp │ │ ├── radial_set.h │ │ ├── real_gaunt_table.cpp │ │ ├── real_gaunt_table.h │ │ ├── sphbes_radials.cpp │ │ ├── sphbes_radials.h │ │ ├── test │ │ │ ├── CMakeLists.txt │ │ │ ├── I_sphbes_coeff.txt │ │ │ ├── atomic_radials_test.cpp │ │ │ ├── beta_radials_test.cpp │ │ │ ├── gaunt.txt │ │ │ ├── hydrogen_radials_test.cpp │ │ │ ├── numerical_radial_test.cpp │ │ │ ├── projgen_test.cpp │ │ │ ├── pswfc_radials_test.cpp │ │ │ ├── radial_collection_test.cpp │ │ │ ├── real_gaunt_table_test.cpp │ │ │ ├── sphbes_radials_test.cpp │ │ │ ├── two_center_bundle_test.cpp │ │ │ ├── two_center_integrator_test.cpp │ │ │ └── two_center_table_test.cpp │ │ ├── two_center_bundle.cpp │ │ ├── two_center_bundle.h │ │ ├── two_center_integrator.cpp │ │ ├── two_center_integrator.h │ │ ├── two_center_table.cpp │ │ └── two_center_table.h │ └── module_pw │ │ ├── CMakeLists.txt │ │ ├── kernels │ │ ├── cuda │ │ │ └── pw_op.cu │ │ ├── pw_op.cpp │ │ ├── pw_op.h │ │ ├── rocm │ │ │ └── pw_op.hip.cu │ │ └── test │ │ │ ├── CMakeLists.txt │ │ │ └── pw_op_test.cpp │ │ ├── pw_basis.cpp │ │ ├── pw_basis.h │ │ ├── pw_basis_big.h │ │ ├── pw_basis_k.cpp │ │ ├── pw_basis_k.h │ │ ├── pw_basis_k_big.h │ │ ├── pw_basis_sup.cpp │ │ ├── pw_basis_sup.h │ │ ├── pw_distributeg.cpp │ │ ├── pw_distributeg_method1.cpp │ │ ├── pw_distributeg_method2.cpp │ │ ├── pw_distributer.cpp │ │ ├── pw_gatherscatter.h │ │ ├── pw_init.cpp │ │ ├── pw_transform.cpp │ │ ├── pw_transform_gpu.cpp │ │ ├── pw_transform_k.cpp │ │ ├── pw_transform_k_dsp.cpp │ │ ├── test │ │ ├── CMakeLists.txt │ │ ├── Makefile │ │ ├── depend_mock.cpp │ │ ├── depend_mock.h │ │ ├── generate.cpp │ │ ├── pw_test.cpp │ │ ├── pw_test.h │ │ ├── test-big.cpp │ │ ├── test-other.cpp │ │ ├── test1-1-1.cpp │ │ ├── test1-1-2.cpp │ │ ├── test1-2-2.cpp │ │ ├── test1-2.cpp │ │ ├── test1-3.cpp │ │ ├── test1-4.cpp │ │ ├── test1-5.cpp │ │ ├── test2-1-1.cpp │ │ ├── test2-1-2.cpp │ │ ├── test2-2.cpp │ │ ├── test2-3.cpp │ │ ├── test3-1.cpp │ │ ├── test3-2.cpp │ │ ├── test3-3-2.cpp │ │ ├── test3-3.cpp │ │ ├── test4-1.cpp │ │ ├── test4-2.cpp │ │ ├── test4-3.cpp │ │ ├── test4-4.cpp │ │ ├── test4-5.cpp │ │ ├── test5-1-1.cpp │ │ ├── test5-1-2.cpp │ │ ├── test5-2-1.cpp │ │ ├── test5-2-2.cpp │ │ ├── test5-3-1.cpp │ │ ├── test5-4-1.cpp │ │ ├── test5-4-2.cpp │ │ ├── test6-1-1.cpp │ │ ├── test6-1-2.cpp │ │ ├── test6-2-1.cpp │ │ ├── test6-2-2.cpp │ │ ├── test6-3-1.cpp │ │ ├── test6-4-1.cpp │ │ ├── test6-4-2.cpp │ │ ├── test7-1.cpp │ │ ├── test7-2-1.cpp │ │ ├── test7-3-1.cpp │ │ ├── test7-3-2.cpp │ │ ├── test8-1.cpp │ │ ├── test8-2-1.cpp │ │ ├── test8-3-1.cpp │ │ ├── test8-3-2.cpp │ │ ├── test_gnu.sh │ │ ├── test_intel.sh │ │ ├── test_sup.cpp │ │ ├── test_tool.cpp │ │ ├── test_tool.h │ │ └── time.cpp │ │ ├── test_gpu │ │ ├── CMakeLists.txt │ │ ├── pw_basis_C2C.cpp │ │ ├── pw_basis_C2R.cpp │ │ ├── pw_basis_k_C2C.cpp │ │ ├── pw_test.cpp │ │ └── pw_test.h │ │ └── test_serial │ │ ├── CMakeLists.txt │ │ ├── pw_basis_k_test.cpp │ │ └── pw_basis_test.cpp ├── source_cell │ ├── CMakeLists.txt │ ├── atom_pseudo.cpp │ ├── atom_pseudo.h │ ├── atom_spec.cpp │ ├── atom_spec.h │ ├── bcast_cell.cpp │ ├── bcast_cell.h │ ├── cal_atoms_info.h │ ├── cell_index.cpp │ ├── cell_index.h │ ├── check_atomic_stru.cpp │ ├── check_atomic_stru.h │ ├── k_vector_utils.cpp │ ├── k_vector_utils.h │ ├── klist.cpp │ ├── klist.h │ ├── module_neighbor │ │ ├── CMakeLists.txt │ │ ├── sltk_atom.cpp │ │ ├── sltk_atom.h │ │ ├── sltk_atom_arrange.cpp │ │ ├── sltk_atom_arrange.h │ │ ├── sltk_grid.cpp │ │ ├── sltk_grid.h │ │ ├── sltk_grid_driver.cpp │ │ ├── sltk_grid_driver.h │ │ ├── sltk_util.h │ │ └── test │ │ │ ├── CMakeLists.txt │ │ │ ├── prepare_unitcell.h │ │ │ ├── sltk_atom_arrange_test.cpp │ │ │ ├── sltk_atom_test.cpp │ │ │ └── sltk_grid_test.cpp │ ├── module_symmetry │ │ ├── CMakeLists.txt │ │ ├── run_symmetry.cpp │ │ ├── symm_analysis.cpp │ │ ├── symm_check.cpp │ │ ├── symm_getgroup.cpp │ │ ├── symm_hermite.cpp │ │ ├── symm_lattice.cpp │ │ ├── symm_magnetic.cpp │ │ ├── symm_other.cpp │ │ ├── symm_other.h │ │ ├── symm_pricell.cpp │ │ ├── symm_rho.cpp │ │ ├── symmetry.cpp │ │ ├── symmetry.h │ │ ├── symmetry_basic.cpp │ │ ├── symmetry_basic.h │ │ └── test │ │ │ ├── CMakeLists.txt │ │ │ ├── symmetry_test.cpp │ │ │ ├── symmetry_test.h │ │ │ ├── symmetry_test_analysis.cpp │ │ │ ├── symmetry_test_cases.h │ │ │ └── symmetry_test_symtrz.cpp │ ├── parallel_kpoints.cpp │ ├── parallel_kpoints.h │ ├── print_cell.cpp │ ├── print_cell.h │ ├── pseudo.cpp │ ├── pseudo.h │ ├── read_atom_species.cpp │ ├── read_atoms.cpp │ ├── read_pp.cpp │ ├── read_pp.h │ ├── read_pp_blps.cpp │ ├── read_pp_complete.cpp │ ├── read_pp_upf100.cpp │ ├── read_pp_upf201.cpp │ ├── read_pp_vwr.cpp │ ├── read_stru.cpp │ ├── read_stru.h │ ├── sep.cpp │ ├── sep.h │ ├── sep_cell.cpp │ ├── sep_cell.h │ ├── setup_nonlocal.cpp │ ├── setup_nonlocal.h │ ├── test │ │ ├── CMakeLists.txt │ │ ├── atom_pseudo_test.cpp │ │ ├── atom_spec_test.cpp │ │ ├── bcast_atom_pseudo_test.sh │ │ ├── bcast_atom_spec_test.sh │ │ ├── bcast_read_sep_test.sh │ │ ├── bcast_sep_cell_test.sh │ │ ├── cell_index_test.cpp │ │ ├── klist_test.cpp │ │ ├── klist_test_para.cpp │ │ ├── klist_test_para.sh │ │ ├── parallel_kpoints_test.cpp │ │ ├── parallel_kpoints_test.sh │ │ ├── prepare_unitcell.h │ │ ├── pseudo_nc_test.cpp │ │ ├── read_pp_test.cpp │ │ ├── read_sep_test.cpp │ │ ├── sepcell_test.cpp │ │ ├── support │ │ │ ├── Al.pbe-coulomb.UPF │ │ │ ├── Al.pbe-sp-van.UPF │ │ │ ├── Al_ONCV_PBE-1.0.upf │ │ │ ├── C.orb │ │ │ ├── C.upf │ │ │ ├── C_ca_50.sep │ │ │ ├── Cu_ONCV_PBE-1.0.upf │ │ │ ├── F_pbe_50.sep │ │ │ ├── Fe.pbe-sp-mt_gipaw.UPF │ │ │ ├── H.upf │ │ │ ├── H_sr.upf │ │ │ ├── H_sr_lda.upf │ │ │ ├── HeaderError1 │ │ │ ├── HeaderError2 │ │ │ ├── HeaderError3 │ │ │ ├── HeaderError5 │ │ │ ├── KPT │ │ │ ├── KPT1 │ │ │ ├── KPT2 │ │ │ ├── KPT4 │ │ │ ├── KPT5 │ │ │ ├── KPT6 │ │ │ ├── Mg_gga_8au_100Ry_4s2p1d.orb │ │ │ ├── O_gga_8au_100Ry_2s2p1d.orb │ │ │ ├── STRU_LiF │ │ │ ├── STRU_LiF_Warning1 │ │ │ ├── STRU_MgO │ │ │ ├── STRU_MgO_LatName │ │ │ ├── STRU_MgO_Warning1 │ │ │ ├── STRU_MgO_Warning2 │ │ │ ├── STRU_MgO_Warning3 │ │ │ ├── STRU_MgO_Warning4 │ │ │ ├── STRU_MgO_WarningC1 │ │ │ ├── STRU_MgO_WarningC2 │ │ │ ├── STRU_MgO_WarningC3 │ │ │ ├── STRU_MgO_WarningC4 │ │ │ ├── STRU_MgO_c │ │ │ ├── STRU_MgO_ca │ │ │ ├── STRU_MgO_cacxy │ │ │ ├── STRU_MgO_cacxyz │ │ │ ├── STRU_MgO_cacxz │ │ │ ├── STRU_MgO_cacyz │ │ │ ├── STRU_MgO_cau │ │ │ ├── Si.rel-pbe-rrkj.UPF │ │ │ ├── Te.pbe-coulomb.UPF │ │ │ ├── Te.pbe-rrkj.UPF │ │ │ ├── fe_pbe_v1.5.uspp.F.UPF │ │ │ ├── mock_unitcell.cpp │ │ │ ├── si.lda.lps │ │ │ └── vwr.Si │ │ ├── unitcell_test.cpp │ │ ├── unitcell_test_para.cpp │ │ ├── unitcell_test_parallel.sh │ │ ├── unitcell_test_readpp.cpp │ │ └── unitcell_test_setupcell.cpp │ ├── test_pw │ │ ├── CMakeLists.txt │ │ ├── support │ │ │ └── STRU_MgO │ │ ├── unitcell_test_pw.cpp │ │ └── unitcell_test_pw_para.sh │ ├── unitcell.cpp │ ├── unitcell.h │ ├── unitcell_data.h │ ├── update_cell.cpp │ └── update_cell.h ├── source_esolver │ ├── CMakeLists.txt │ ├── esolver.cpp │ ├── esolver.h │ ├── esolver_dm2rho.cpp │ ├── esolver_dm2rho.h │ ├── esolver_double_xc.cpp │ ├── esolver_double_xc.h │ ├── esolver_dp.cpp │ ├── esolver_dp.h │ ├── esolver_fp.cpp │ ├── esolver_fp.h │ ├── esolver_gets.cpp │ ├── esolver_gets.h │ ├── esolver_ks.cpp │ ├── esolver_ks.h │ ├── esolver_ks_lcao.cpp │ ├── esolver_ks_lcao.h │ ├── esolver_ks_lcao_tddft.cpp │ ├── esolver_ks_lcao_tddft.h │ ├── esolver_ks_lcaopw.cpp │ ├── esolver_ks_lcaopw.h │ ├── esolver_ks_pw.cpp │ ├── esolver_ks_pw.h │ ├── esolver_lj.cpp │ ├── esolver_lj.h │ ├── esolver_nep.cpp │ ├── esolver_nep.h │ ├── esolver_of.cpp │ ├── esolver_of.h │ ├── esolver_of_interface.cpp │ ├── esolver_of_tddft.cpp │ ├── esolver_of_tddft.h │ ├── esolver_of_tool.cpp │ ├── esolver_sdft_pw.cpp │ ├── esolver_sdft_pw.h │ ├── lcao_others.cpp │ ├── pw_others.cpp │ └── test │ │ ├── CMakeLists.txt │ │ ├── esolver_dp_test.cpp │ │ ├── for_test.h │ │ └── support │ │ ├── case_1.pb │ │ └── case_2.pb ├── source_estate │ ├── CMakeLists.txt │ ├── cal_dm.h │ ├── cal_nelec_nband.cpp │ ├── cal_nelec_nband.h │ ├── cal_ux.cpp │ ├── cal_ux.h │ ├── cal_wfc.cpp │ ├── elecstate.cpp │ ├── elecstate.h │ ├── elecstate_energy.cpp │ ├── elecstate_energy_terms.cpp │ ├── elecstate_exx.cpp │ ├── elecstate_lcao.cpp │ ├── elecstate_lcao.h │ ├── elecstate_print.cpp │ ├── elecstate_print.h │ ├── elecstate_pw.cpp │ ├── elecstate_pw.h │ ├── elecstate_pw_cal_tau.cpp │ ├── elecstate_pw_sdft.cpp │ ├── elecstate_pw_sdft.h │ ├── elecstate_tools.cpp │ ├── elecstate_tools.h │ ├── fp_energy.cpp │ ├── fp_energy.h │ ├── kernels │ │ ├── cuda │ │ │ └── elecstate_op.cu │ │ ├── elecstate_op.cpp │ │ ├── elecstate_op.h │ │ ├── rocm │ │ │ └── elecstate_op.hip.cu │ │ └── test │ │ │ ├── CMakeLists.txt │ │ │ └── elecstate_op_test.cpp │ ├── magnetism.cpp │ ├── magnetism.h │ ├── math_tools.h │ ├── module_charge │ │ ├── charge.cpp │ │ ├── charge.h │ │ ├── charge_extra.cpp │ │ ├── charge_extra.h │ │ ├── charge_init.cpp │ │ ├── charge_mixing.cpp │ │ ├── charge_mixing.h │ │ ├── charge_mixing_dmr.cpp │ │ ├── charge_mixing_preconditioner.cpp │ │ ├── charge_mixing_residual.cpp │ │ ├── charge_mixing_rho.cpp │ │ ├── charge_mixing_uspp.cpp │ │ ├── charge_mpi.cpp │ │ ├── chgmixing.cpp │ │ ├── chgmixing.h │ │ ├── symmetry_rho.cpp │ │ ├── symmetry_rho.h │ │ └── symmetry_rhog.cpp │ ├── module_dm │ │ ├── CMakeLists.txt │ │ ├── cal_dm_psi.cpp │ │ ├── cal_dm_psi.h │ │ ├── cal_edm_tddft.cpp │ │ ├── cal_edm_tddft.h │ │ ├── density_matrix.cpp │ │ ├── density_matrix.h │ │ ├── density_matrix_io.cpp │ │ ├── init_dm.cpp │ │ ├── init_dm.h │ │ └── test │ │ │ ├── CMakeLists.txt │ │ │ ├── prepare_unitcell.h │ │ │ ├── support │ │ │ ├── SPIN1_0.dmk │ │ │ └── SPIN1_1.dmk │ │ │ ├── test_cal_dm_R.cpp │ │ │ ├── test_cal_dmk_psi.cpp │ │ │ ├── test_dm_R_init.cpp │ │ │ ├── test_dm_constructor.cpp │ │ │ ├── test_dm_io.cpp │ │ │ └── tmp_mocks.cpp │ ├── module_pot │ │ ├── H_Hartree_pw.cpp │ │ ├── H_Hartree_pw.h │ │ ├── H_TDDFT_pw.cpp │ │ ├── H_TDDFT_pw.h │ │ ├── efield.cpp │ │ ├── efield.h │ │ ├── gatefield.cpp │ │ ├── gatefield.h │ │ ├── pot_base.h │ │ ├── pot_local.cpp │ │ ├── pot_local.h │ │ ├── pot_sep.cpp │ │ ├── pot_sep.h │ │ ├── pot_surchem.hpp │ │ ├── pot_xc.cpp │ │ ├── pot_xc.h │ │ ├── potential_new.cpp │ │ ├── potential_new.h │ │ └── potential_types.cpp │ ├── occupy.cpp │ ├── occupy.h │ ├── read_orb.cpp │ ├── read_orb.h │ ├── read_pseudo.cpp │ ├── read_pseudo.h │ ├── setup_estate_pw.cpp │ ├── setup_estate_pw.h │ ├── test │ │ ├── CMakeLists.txt │ │ ├── charge_extra_test.cpp │ │ ├── charge_mixing_test.cpp │ │ ├── charge_test.cpp │ │ ├── elecstate_base_test.cpp │ │ ├── elecstate_energy_test.cpp │ │ ├── elecstate_fp_energy_test.cpp │ │ ├── elecstate_magnetism_test.cpp │ │ ├── elecstate_occupy_test.cpp │ │ ├── elecstate_print_test.cpp │ │ ├── elecstate_pw_test.cpp │ │ ├── potential_new_test.cpp │ │ ├── potentials_base_test.cpp │ │ ├── prepare_unitcell.h │ │ └── support │ │ │ ├── H.pz-vbc.UPF │ │ │ ├── KPT │ │ │ ├── LOWF_GAMMA_S1.dat │ │ │ ├── LOWF_K_1.dat │ │ │ ├── LOWF_K_2.dat │ │ │ ├── LOWF_K_3.dat │ │ │ ├── NOW_SPIN1_CHG.cube │ │ │ ├── OLD1_SPIN1_CHG.cube │ │ │ ├── STRU │ │ │ ├── Si.upf │ │ │ ├── Si_ONCV_PBE-1.0.upf │ │ │ ├── Si_gga_8au_60Ry_2s2p1d.orb │ │ │ ├── WAVEFUNC1.txt │ │ │ ├── chg.cube │ │ │ ├── rho_gamma_ref.dat │ │ │ ├── rho_k_ref.dat │ │ │ └── si2.STRU │ ├── test_mpi │ │ ├── CMakeLists.txt │ │ └── charge_mpi_test.cpp │ ├── update_pot.cpp │ └── update_pot.h ├── source_hamilt │ ├── CMakeLists.txt │ ├── hamilt.h │ ├── matrixblock.h │ ├── module_ewald │ │ ├── H_Ewald_pw.cpp │ │ ├── H_Ewald_pw.h │ │ ├── dnrm2.cpp │ │ └── dnrm2.h │ ├── module_surchem │ │ ├── CMakeLists.txt │ │ ├── H_correction_pw.cpp │ │ ├── cal_epsilon.cpp │ │ ├── cal_pseudo.cpp │ │ ├── cal_totn.cpp │ │ ├── cal_vcav.cpp │ │ ├── cal_vel.cpp │ │ ├── minimize_cg.cpp │ │ ├── sol_force.cpp │ │ ├── surchem.cpp │ │ ├── surchem.h │ │ └── test │ │ │ ├── CMakeLists.txt │ │ │ ├── cal_epsilon_test.cpp │ │ │ ├── cal_pseudo_test.cpp │ │ │ ├── cal_totn_test.cpp │ │ │ ├── cal_vcav_test.cpp │ │ │ ├── cal_vel_test.cpp │ │ │ ├── setcell.h │ │ │ └── support │ │ │ └── PS_TOTN_real.in │ ├── module_vdw │ │ ├── CMakeLists.txt │ │ ├── test │ │ │ ├── CMakeLists.txt │ │ │ ├── c6.txt │ │ │ ├── r0.txt │ │ │ └── vdw_test.cpp │ │ ├── vdw.cpp │ │ ├── vdw.h │ │ ├── vdw_parameters.h │ │ ├── vdwd2.cpp │ │ ├── vdwd2.h │ │ ├── vdwd2_parameters.cpp │ │ ├── vdwd2_parameters.h │ │ ├── vdwd3.cpp │ │ ├── vdwd3.h │ │ ├── vdwd3_autoset_xcname.cpp │ │ ├── vdwd3_autoset_xcparam.cpp │ │ ├── vdwd3_parameters.cpp │ │ ├── vdwd3_parameters.h │ │ └── vdwd3_parameters_tab.cpp │ ├── module_xc │ │ ├── CMakeLists.txt │ │ ├── exx_info.h │ │ ├── kernels │ │ │ ├── cuda │ │ │ │ └── xc_functional_op.cu │ │ │ ├── rocm │ │ │ │ └── xc_functional_op.hip.cu │ │ │ ├── test │ │ │ │ ├── CMakeLists.txt │ │ │ │ └── xc_functional_op_test.cpp │ │ │ ├── xc_functional_op.cpp │ │ │ └── xc_functional_op.h │ │ ├── test │ │ │ ├── CMakeLists.txt │ │ │ ├── test_xc.cpp │ │ │ ├── test_xc1.cpp │ │ │ ├── test_xc2.cpp │ │ │ ├── test_xc3.cpp │ │ │ ├── test_xc4.cpp │ │ │ ├── test_xc5.cpp │ │ │ ├── xc3_mock.h │ │ │ └── xctest.h │ │ ├── xc_funcs.h │ │ ├── xc_funct_corr_gga.cpp │ │ ├── xc_funct_corr_lda.cpp │ │ ├── xc_funct_exch_gga.cpp │ │ ├── xc_funct_exch_lda.cpp │ │ ├── xc_funct_hcth.cpp │ │ ├── xc_functional.cpp │ │ ├── xc_functional.h │ │ ├── xc_functional_gradcorr.cpp │ │ ├── xc_functional_libxc.cpp │ │ ├── xc_functional_libxc.h │ │ ├── xc_functional_libxc_tools.cpp │ │ ├── xc_functional_libxc_vxc.cpp │ │ ├── xc_functional_libxc_wrapper_gcxc.cpp │ │ ├── xc_functional_libxc_wrapper_tauxc.cpp │ │ ├── xc_functional_libxc_wrapper_xc.cpp │ │ ├── xc_functional_vxc.cpp │ │ ├── xc_functional_wrapper_gcxc.cpp │ │ └── xc_functional_wrapper_xc.cpp │ ├── operator.cpp │ ├── operator.h │ └── test │ │ ├── CMakeLists.txt │ │ └── dnrm2_test.cpp ├── source_hsolver │ ├── CMakeLists.txt │ ├── diag_comm_info.h │ ├── diag_const_nums.cpp │ ├── diag_const_nums.h │ ├── diag_hs_para.cpp │ ├── diag_hs_para.h │ ├── diago_bpcg.cpp │ ├── diago_bpcg.h │ ├── diago_cg.cpp │ ├── diago_cg.h │ ├── diago_cusolver.cpp │ ├── diago_cusolver.h │ ├── diago_cusolvermp.cpp │ ├── diago_cusolvermp.h │ ├── diago_dav_subspace.cpp │ ├── diago_dav_subspace.h │ ├── diago_david.cpp │ ├── diago_david.h │ ├── diago_elpa.cpp │ ├── diago_elpa.h │ ├── diago_elpa_native.cpp │ ├── diago_elpa_native.h │ ├── diago_iter_assist.cpp │ ├── diago_iter_assist.h │ ├── diago_lapack.cpp │ ├── diago_lapack.h │ ├── diago_pexsi.cpp │ ├── diago_pexsi.h │ ├── diago_pxxxgvx.cpp │ ├── diago_pxxxgvx.h │ ├── diago_scalapack.cpp │ ├── diago_scalapack.h │ ├── hsolver.cpp │ ├── hsolver.h │ ├── hsolver_lcao.cpp │ ├── hsolver_lcao.h │ ├── hsolver_lcaopw.cpp │ ├── hsolver_lcaopw.h │ ├── hsolver_pw.cpp │ ├── hsolver_pw.h │ ├── hsolver_pw_sdft.cpp │ ├── hsolver_pw_sdft.h │ ├── kernels │ │ ├── bpcg_kernel_op.cpp │ │ ├── bpcg_kernel_op.h │ │ ├── cuda │ │ │ ├── bpcg_kernel_op.cu │ │ │ ├── diag_cusolver.cu │ │ │ ├── diag_cusolver.cuh │ │ │ ├── diag_cusolvermp.cu │ │ │ ├── diag_cusolvermp.cuh │ │ │ ├── hegvd_op.cu │ │ │ ├── helper_cuda.h │ │ │ ├── helper_cusolver.h │ │ │ └── helper_string.h │ │ ├── hegvd_op.cpp │ │ ├── hegvd_op.h │ │ ├── rocm │ │ │ ├── bpcg_kernel_op.hip.cu │ │ │ └── hegvd_op.hip.cu │ │ └── test │ │ │ ├── CMakeLists.txt │ │ │ ├── math_hegvd_test.cpp │ │ │ └── perf_math_kernel.cpp │ ├── module_genelpa │ │ ├── CMakeLists.txt │ │ ├── Cblacs.h │ │ ├── README │ │ ├── elpa_generic.hpp │ │ ├── elpa_new.cpp │ │ ├── elpa_new.h │ │ ├── elpa_new_complex.cpp │ │ ├── elpa_new_real.cpp │ │ ├── elpa_solver.h │ │ ├── pblas.h │ │ ├── scalapack.h │ │ ├── utils.cpp │ │ └── utils.h │ ├── module_pexsi │ │ ├── CMakeLists.txt │ │ ├── dist_bcd_matrix.cpp │ │ ├── dist_bcd_matrix.h │ │ ├── dist_ccs_matrix.cpp │ │ ├── dist_ccs_matrix.h │ │ ├── dist_matrix_transformer.cpp │ │ ├── dist_matrix_transformer.h │ │ ├── pexsi_solver.cpp │ │ ├── pexsi_solver.h │ │ ├── simple_pexsi.cpp │ │ └── simple_pexsi.h │ ├── my_elpa.h │ ├── para_linear_transform.cpp │ ├── para_linear_transform.h │ ├── parallel_k2d.cpp │ ├── parallel_k2d.h │ └── test │ │ ├── CMakeLists.txt │ │ ├── GammaOnly-Si2-Solution.dat │ │ ├── GammaOnly-Si64-Solution.dat │ │ ├── H-GammaOnly-Si2.dat │ │ ├── H-GammaOnly-Si64.dat │ │ ├── H-KPoints-Si2.dat │ │ ├── H-KPoints-Si64.dat │ │ ├── KPoints-Si2-Solution.dat │ │ ├── KPoints-Si64-Solution.dat │ │ ├── PEXSI-DM-GammaOnly-Si2.dat │ │ ├── PEXSI-H-GammaOnly-Si2.dat │ │ ├── PEXSI-S-GammaOnly-Si2.dat │ │ ├── S-GammaOnly-Si2.dat │ │ ├── S-GammaOnly-Si64.dat │ │ ├── S-KPoints-Si2.dat │ │ ├── S-KPoints-Si64.dat │ │ ├── diago_bpcg_test.cpp │ │ ├── diago_cg_float_test.cpp │ │ ├── diago_cg_parallel_test.sh │ │ ├── diago_cg_real_test.cpp │ │ ├── diago_cg_test.cpp │ │ ├── diago_david_float_test.cpp │ │ ├── diago_david_parallel_test.sh │ │ ├── diago_david_real_test.cpp │ │ ├── diago_david_test.cpp │ │ ├── diago_elpa_utils.h │ │ ├── diago_lapack_test.cpp │ │ ├── diago_lcao_cusolver_test.cpp │ │ ├── diago_lcao_parallel_test.sh │ │ ├── diago_lcao_test.cpp │ │ ├── diago_mock.h │ │ ├── diago_pexsi_parallel_test.sh │ │ ├── diago_pexsi_test.cpp │ │ ├── hsolver_pw_sup.h │ │ ├── hsolver_supplementary_mock.h │ │ ├── parallel_k2d_test.cpp │ │ ├── parallel_k2d_test.sh │ │ ├── test_diago_assist.cpp │ │ ├── test_diago_hs_para.cpp │ │ ├── test_hsolver.cpp │ │ ├── test_hsolver_pw.cpp │ │ ├── test_hsolver_sdft.cpp │ │ └── test_para_linear_trans.cpp ├── source_io │ ├── CMakeLists.txt │ ├── berryphase.cpp │ ├── berryphase.h │ ├── bessel_basis.cpp │ ├── bessel_basis.h │ ├── binstream.cpp │ ├── binstream.h │ ├── build_info.h.in │ ├── cal_dos.cpp │ ├── cal_dos.h │ ├── cal_ldos.cpp │ ├── cal_ldos.h │ ├── cal_mlkedf_descriptors.cpp │ ├── cal_mlkedf_descriptors.h │ ├── cal_pLpR.cpp │ ├── cal_pLpR.h │ ├── cal_pdos_gamma.cpp │ ├── cal_pdos_gamma.h │ ├── cal_pdos_multik.cpp │ ├── cal_pdos_multik.h │ ├── cal_r_overlap_R.cpp │ ├── cal_r_overlap_R.h │ ├── cal_test.cpp │ ├── cal_test.h │ ├── cif_io.cpp │ ├── cif_io.h │ ├── csr_reader.cpp │ ├── csr_reader.h │ ├── ctrl_iter_lcao.cpp │ ├── ctrl_iter_lcao.h │ ├── ctrl_output_fp.cpp │ ├── ctrl_output_fp.h │ ├── ctrl_output_pw.cpp │ ├── ctrl_output_pw.h │ ├── ctrl_output_td.cpp │ ├── ctrl_output_td.h │ ├── ctrl_runner_lcao.cpp │ ├── ctrl_runner_lcao.h │ ├── ctrl_scf_lcao.cpp │ ├── ctrl_scf_lcao.h │ ├── cube_io.h │ ├── dipole_io.h │ ├── fR_overlap.cpp │ ├── fR_overlap.h │ ├── file_reader.cpp │ ├── file_reader.h │ ├── filename.cpp │ ├── filename.h │ ├── get_pchg_lcao.cpp │ ├── get_pchg_lcao.h │ ├── get_pchg_pw.h │ ├── get_wf_lcao.cpp │ ├── get_wf_lcao.h │ ├── get_wf_pw.h │ ├── input_conv.cpp │ ├── input_conv.h │ ├── input_item.h │ ├── io_npz.cpp │ ├── io_npz.h │ ├── json_output │ │ ├── CMakeLists.txt │ │ ├── abacusjson.cpp │ │ ├── abacusjson.h │ │ ├── general_info.cpp │ │ ├── general_info.h │ │ ├── init_info.cpp │ │ ├── init_info.h │ │ ├── json_node.h │ │ ├── output_info.cpp │ │ ├── output_info.h │ │ ├── readin_info.cpp │ │ ├── readin_info.h │ │ └── test │ │ │ ├── CMakeLists.txt │ │ │ └── para_json_test.cpp │ ├── module_parameter │ │ ├── CMakeLists.txt │ │ ├── input_parameter.h │ │ ├── md_parameter.h │ │ ├── parameter.cpp │ │ ├── parameter.h │ │ └── system_parameter.h │ ├── nscf_fermi_surf.cpp │ ├── nscf_fermi_surf.h │ ├── numerical_basis.cpp │ ├── numerical_basis.h │ ├── numerical_basis_jyjy.cpp │ ├── numerical_basis_jyjy.h │ ├── numerical_descriptor.cpp │ ├── numerical_descriptor.h │ ├── orb_io.cpp │ ├── orb_io.h │ ├── output.cpp │ ├── output.h │ ├── output_dmk.cpp │ ├── output_dmk.h │ ├── output_log.cpp │ ├── output_log.h │ ├── output_mat_sparse.cpp │ ├── output_mat_sparse.h │ ├── output_mulliken.cpp │ ├── output_mulliken.h │ ├── output_sk.cpp │ ├── output_sk.h │ ├── para_json.cpp │ ├── para_json.h │ ├── parse_args.cpp │ ├── parse_args.h │ ├── print_info.cpp │ ├── print_info.h │ ├── read_cube.cpp │ ├── read_exit_file.cpp │ ├── read_exit_file.h │ ├── read_input.cpp │ ├── read_input.h │ ├── read_input_item_deepks.cpp │ ├── read_input_item_elec_stru.cpp │ ├── read_input_item_exx_dftu.cpp │ ├── read_input_item_md.cpp │ ├── read_input_item_model.cpp │ ├── read_input_item_ofdft.cpp │ ├── read_input_item_other.cpp │ ├── read_input_item_output.cpp │ ├── read_input_item_postprocess.cpp │ ├── read_input_item_relax.cpp │ ├── read_input_item_sdft.cpp │ ├── read_input_item_system.cpp │ ├── read_input_item_tddft.cpp │ ├── read_input_tool.h │ ├── read_set_globalv.cpp │ ├── read_wf2rho_pw.cpp │ ├── read_wf2rho_pw.h │ ├── read_wfc_nao.cpp │ ├── read_wfc_nao.h │ ├── read_wfc_pw.cpp │ ├── read_wfc_pw.h │ ├── restart.cpp │ ├── restart.h │ ├── restart_exx_csr.h │ ├── restart_exx_csr.hpp │ ├── rhog_io.cpp │ ├── rhog_io.h │ ├── single_R_io.cpp │ ├── single_R_io.h │ ├── sparse_matrix.cpp │ ├── sparse_matrix.h │ ├── td_current_io.cpp │ ├── td_current_io.h │ ├── test │ │ ├── CMakeLists.txt │ │ ├── INPUTs │ │ ├── bessel_basis_test.cpp │ │ ├── binstream_test.cpp │ │ ├── cal_dos_test.cpp │ │ ├── cal_pLpR_test.cpp │ │ ├── cif_io_test.cpp │ │ ├── csr_reader_test.cpp │ │ ├── dos_test.h │ │ ├── file_reader_test.cpp │ │ ├── for_testing_input_conv.h │ │ ├── for_testing_klist.h │ │ ├── numerical_basis_test.cpp │ │ ├── orb_io_test.cpp │ │ ├── output_mulliken_mock.cpp │ │ ├── output_mulliken_test.cpp │ │ ├── output_test.cpp │ │ ├── outputlog_test.cpp │ │ ├── parse_args_test.cpp │ │ ├── prepare_unitcell.h │ │ ├── print_info_test.cpp │ │ ├── read_exit_file_test.cpp │ │ ├── read_input_ptest.cpp │ │ ├── read_rhog_test.cpp │ │ ├── read_wf2rho_pw_test.cpp │ │ ├── read_wfc_lcao_test.cpp │ │ ├── read_wfc_nao_test.cpp │ │ ├── read_wfc_pw_test.cpp │ │ ├── single_R_io_test.cpp │ │ ├── sparse_matrix_test.cpp │ │ ├── support │ │ │ ├── BesselBasis_UnitTest_C4_AtomType0.html │ │ │ ├── DMK_nspin1 │ │ │ ├── DMK_nspin2 │ │ │ ├── INPUT │ │ │ ├── KPT │ │ │ ├── QO_ovlpR_0.dat │ │ │ ├── SK_nspin1 │ │ │ ├── SK_nspin2 │ │ │ ├── SR.csr │ │ │ ├── STRU │ │ │ ├── Si.upf │ │ │ ├── WINPUT │ │ │ ├── charge-density.dat │ │ │ ├── dm_nao.txt │ │ │ ├── dmk1_nao.txt │ │ │ ├── istate.info │ │ │ ├── kpoints │ │ │ ├── sc.json │ │ │ ├── wfs1_nao.txt │ │ │ ├── wfs1k1_nao.txt │ │ │ ├── wfs1k1_pw.dat │ │ │ ├── wfs1k2_nao.txt │ │ │ ├── wfs1k3_nao.txt │ │ │ ├── wfs1k4_nao.txt │ │ │ └── wfs2_nao.txt │ │ ├── tmp_mocks.cpp │ │ ├── to_qo_test.cpp │ │ ├── write_dmk_test.cpp │ │ ├── write_dos_pw_test.cpp │ │ ├── write_eig_occ_test.cpp │ │ ├── write_orb_info_test.cpp │ │ ├── write_wfc_nao_para.sh │ │ └── write_wfc_nao_test.cpp │ ├── test_serial │ │ ├── CMakeLists.txt │ │ ├── io_system_variable_test.cpp │ │ ├── prepare_unitcell.h │ │ ├── read_input_item_test.cpp │ │ ├── read_input_test.cpp │ │ ├── read_input_tool_test.cpp │ │ ├── rho_io_test.cpp │ │ ├── support │ │ │ └── chg.cube │ │ └── write_bands_test.cpp │ ├── to_qo.h │ ├── to_qo_kernel.cpp │ ├── to_qo_mpi.cpp │ ├── to_qo_structures.cpp │ ├── to_wannier90.cpp │ ├── to_wannier90.h │ ├── to_wannier90_lcao.cpp │ ├── to_wannier90_lcao.h │ ├── to_wannier90_lcao_in_pw.cpp │ ├── to_wannier90_lcao_in_pw.h │ ├── to_wannier90_pw.cpp │ ├── to_wannier90_pw.h │ ├── unk_overlap_lcao.cpp │ ├── unk_overlap_lcao.h │ ├── unk_overlap_pw.cpp │ ├── unk_overlap_pw.h │ ├── write_HS.h │ ├── write_HS.hpp │ ├── write_HS_R.cpp │ ├── write_HS_R.h │ ├── write_HS_sparse.cpp │ ├── write_HS_sparse.h │ ├── write_bands.cpp │ ├── write_bands.h │ ├── write_cube.cpp │ ├── write_dipole.cpp │ ├── write_dmk.cpp │ ├── write_dmk.h │ ├── write_dmr.cpp │ ├── write_dmr.h │ ├── write_dos_lcao.cpp │ ├── write_dos_lcao.h │ ├── write_dos_pw.cpp │ ├── write_dos_pw.h │ ├── write_eband_terms.hpp │ ├── write_eig_occ.cpp │ ├── write_eig_occ.h │ ├── write_elecstat_pot.cpp │ ├── write_elecstat_pot.h │ ├── write_elf.cpp │ ├── write_elf.h │ ├── write_init.cpp │ ├── write_init.h │ ├── write_libxc_r.cpp │ ├── write_libxc_r.h │ ├── write_mlkedf_descriptors.cpp │ ├── write_mlkedf_descriptors.h │ ├── write_orb_info.cpp │ ├── write_orb_info.h │ ├── write_pao.cpp │ ├── write_pao.h │ ├── write_proj_band_lcao.cpp │ ├── write_proj_band_lcao.h │ ├── write_vxc.hpp │ ├── write_vxc_lip.hpp │ ├── write_vxc_r.hpp │ ├── write_wfc_nao.cpp │ ├── write_wfc_nao.h │ ├── write_wfc_pw.cpp │ └── write_wfc_pw.h ├── source_lcao │ ├── CMakeLists.txt │ ├── FORCE.h │ ├── FORCE_STRESS.cpp │ ├── FORCE_STRESS.h │ ├── FORCE_gamma.cpp │ ├── FORCE_k.cpp │ ├── LCAO_HS_arrays.hpp │ ├── LCAO_allocate.cpp │ ├── LCAO_domain.h │ ├── LCAO_hamilt.hpp │ ├── LCAO_init_basis.cpp │ ├── LCAO_nl_mu.cpp │ ├── LCAO_set.cpp │ ├── LCAO_set.h │ ├── LCAO_set_fs.cpp │ ├── LCAO_set_mat2d.cpp │ ├── LCAO_set_st.cpp │ ├── LCAO_set_zero.cpp │ ├── center2_orb-orb11.cpp │ ├── center2_orb-orb11.h │ ├── center2_orb-orb21.cpp │ ├── center2_orb-orb21.h │ ├── center2_orb-orb22.cpp │ ├── center2_orb-orb22.h │ ├── center2_orb.cpp │ ├── center2_orb.h │ ├── edm.cpp │ ├── force_stress_arrays.h │ ├── hamilt_lcao.cpp │ ├── hamilt_lcao.h │ ├── hs_matrix_k.hpp │ ├── module_deepks │ │ ├── CMakeLists.txt │ │ ├── LCAO_deepks.cpp │ │ ├── LCAO_deepks.h │ │ ├── LCAO_deepks_interface.cpp │ │ ├── LCAO_deepks_interface.h │ │ ├── LCAO_deepks_io.cpp │ │ ├── LCAO_deepks_io.h │ │ ├── deepks_basic.cpp │ │ ├── deepks_basic.h │ │ ├── deepks_check.cpp │ │ ├── deepks_check.h │ │ ├── deepks_descriptor.cpp │ │ ├── deepks_descriptor.h │ │ ├── deepks_force.cpp │ │ ├── deepks_force.h │ │ ├── deepks_fpre.cpp │ │ ├── deepks_fpre.h │ │ ├── deepks_iterate.cpp │ │ ├── deepks_iterate.h │ │ ├── deepks_orbital.cpp │ │ ├── deepks_orbital.h │ │ ├── deepks_orbpre.cpp │ │ ├── deepks_orbpre.h │ │ ├── deepks_param.h │ │ ├── deepks_pdm.cpp │ │ ├── deepks_pdm.h │ │ ├── deepks_phialpha.cpp │ │ ├── deepks_phialpha.h │ │ ├── deepks_spre.cpp │ │ ├── deepks_spre.h │ │ ├── deepks_vdelta.cpp │ │ ├── deepks_vdelta.h │ │ ├── deepks_vdpre.cpp │ │ ├── deepks_vdpre.h │ │ ├── deepks_vdrpre.cpp │ │ ├── deepks_vdrpre.h │ │ └── test │ │ │ ├── CMakeLists.txt │ │ │ ├── LCAO_deepks_test.cpp │ │ │ ├── LCAO_deepks_test.h │ │ │ ├── LCAO_deepks_test_prep.cpp │ │ │ ├── Makefile │ │ │ ├── Makefile.Objects │ │ │ ├── klist.h │ │ │ ├── klist_1.cpp │ │ │ ├── main_deepks.cpp │ │ │ └── parallel_orbitals.h │ ├── module_deltaspin │ │ ├── CMakeLists.txt │ │ ├── basic_funcs.cpp │ │ ├── basic_funcs.h │ │ ├── cal_mw.cpp │ │ ├── cal_mw_from_lambda.cpp │ │ ├── init_sc.cpp │ │ ├── lambda_loop.cpp │ │ ├── lambda_loop_helper.cpp │ │ ├── spin_constrain.cpp │ │ ├── spin_constrain.h │ │ ├── template_helpers.cpp │ │ └── test │ │ │ ├── CMakeLists.txt │ │ │ ├── basic_test.cpp │ │ │ ├── lambda_loop_helper_test.cpp │ │ │ ├── prepare_unitcell.h │ │ │ ├── spin_constrain_test.cpp │ │ │ └── template_helpers_test.cpp │ ├── module_dftu │ │ ├── CMakeLists.txt │ │ ├── dftu.cpp │ │ ├── dftu.h │ │ ├── dftu_folding.cpp │ │ ├── dftu_force.cpp │ │ ├── dftu_hamilt.cpp │ │ ├── dftu_io.cpp │ │ ├── dftu_occup.cpp │ │ ├── dftu_pw.cpp │ │ ├── dftu_tools.cpp │ │ └── dftu_yukawa.cpp │ ├── module_gint │ │ ├── CMakeLists.txt │ │ ├── batch_biggrid.cpp │ │ ├── batch_biggrid.h │ │ ├── big_grid.cpp │ │ ├── big_grid.h │ │ ├── biggrid_info.cpp │ │ ├── biggrid_info.h │ │ ├── divide_info.cpp │ │ ├── divide_info.h │ │ ├── gint.cpp │ │ ├── gint.h │ │ ├── gint_atom.cpp │ │ ├── gint_atom.h │ │ ├── gint_common.cpp │ │ ├── gint_common.h │ │ ├── gint_dvlocal.cpp │ │ ├── gint_dvlocal.h │ │ ├── gint_env_gamma.cpp │ │ ├── gint_env_gamma.h │ │ ├── gint_env_k.cpp │ │ ├── gint_env_k.h │ │ ├── gint_fvl.cpp │ │ ├── gint_fvl.h │ │ ├── gint_fvl_gpu.cpp │ │ ├── gint_fvl_gpu.h │ │ ├── gint_fvl_meta.cpp │ │ ├── gint_fvl_meta.h │ │ ├── gint_fvl_meta_gpu.cpp │ │ ├── gint_fvl_meta_gpu.h │ │ ├── gint_helper.h │ │ ├── gint_info.cpp │ │ ├── gint_info.h │ │ ├── gint_interface.cpp │ │ ├── gint_interface.h │ │ ├── gint_rho.cpp │ │ ├── gint_rho.h │ │ ├── gint_rho_gpu.cpp │ │ ├── gint_rho_gpu.h │ │ ├── gint_tau.cpp │ │ ├── gint_tau.h │ │ ├── gint_tau_gpu.cpp │ │ ├── gint_tau_gpu.h │ │ ├── gint_type.h │ │ ├── gint_vl.cpp │ │ ├── gint_vl.h │ │ ├── gint_vl_gpu.cpp │ │ ├── gint_vl_gpu.h │ │ ├── gint_vl_metagga.cpp │ │ ├── gint_vl_metagga.h │ │ ├── gint_vl_metagga_gpu.cpp │ │ ├── gint_vl_metagga_gpu.h │ │ ├── gint_vl_metagga_nspin4.cpp │ │ ├── gint_vl_metagga_nspin4.h │ │ ├── gint_vl_metagga_nspin4_gpu.cpp │ │ ├── gint_vl_metagga_nspin4_gpu.h │ │ ├── gint_vl_nspin4.cpp │ │ ├── gint_vl_nspin4.h │ │ ├── gint_vl_nspin4_gpu.cpp │ │ ├── gint_vl_nspin4_gpu.h │ │ ├── kernel │ │ │ ├── cuda_mem_wrapper.h │ │ │ ├── dgemm_vbatch.cu │ │ │ ├── dgemm_vbatch.h │ │ │ ├── gemm_nn_vbatch.cuh │ │ │ ├── gemm_tn_vbatch.cuh │ │ │ ├── gint_gpu_vars.cpp │ │ │ ├── gint_gpu_vars.h │ │ │ ├── gint_helper.cuh │ │ │ ├── phi_operator_gpu.cu │ │ │ ├── phi_operator_gpu.h │ │ │ ├── phi_operator_kernel.cu │ │ │ ├── phi_operator_kernel.cuh │ │ │ ├── set_const_mem.cu │ │ │ ├── set_const_mem.cuh │ │ │ └── sph.cuh │ │ ├── localcell_info.cpp │ │ ├── localcell_info.h │ │ ├── meshgrid_info.h │ │ ├── phi_operator.cpp │ │ ├── phi_operator.h │ │ ├── phi_operator.hpp │ │ ├── set_ddphi.cpp │ │ ├── temp_gint │ │ │ └── kernel │ │ │ │ └── gint_gpu_vars.h │ │ ├── unitcell_info.cpp │ │ └── unitcell_info.h │ ├── module_hcontainer │ │ ├── CMakeLists.txt │ │ ├── atom_pair.cpp │ │ ├── atom_pair.h │ │ ├── base_matrix.cpp │ │ ├── base_matrix.h │ │ ├── func_folding.cpp │ │ ├── func_transfer.cpp │ │ ├── hcontainer.cpp │ │ ├── hcontainer.h │ │ ├── hcontainer_funcs.h │ │ ├── output_hcontainer.cpp │ │ ├── output_hcontainer.h │ │ ├── read_hcontainer.cpp │ │ ├── read_hcontainer.h │ │ ├── test │ │ │ ├── CMakeLists.txt │ │ │ ├── parallel_hcontainer_tests.sh │ │ │ ├── prepare_unitcell.h │ │ │ ├── support │ │ │ │ └── SR.csr │ │ │ ├── test_func_folding.cpp │ │ │ ├── test_hcontainer.cpp │ │ │ ├── test_hcontainer_complex.cpp │ │ │ ├── test_hcontainer_output.cpp │ │ │ ├── test_hcontainer_readCSR.cpp │ │ │ ├── test_hcontainer_time.cpp │ │ │ ├── test_transfer.cpp │ │ │ └── tmp_mocks.cpp │ │ ├── transfer.cpp │ │ └── transfer.h │ ├── module_lr │ │ ├── CMakeLists.txt │ │ ├── ao_to_mo_transformer │ │ │ ├── CMakeLists.txt │ │ │ ├── ao_to_mo.h │ │ │ ├── ao_to_mo_parallel.cpp │ │ │ ├── ao_to_mo_serial.cpp │ │ │ └── test │ │ │ │ ├── CMakeLists.txt │ │ │ │ └── ao_to_mo_test.cpp │ │ ├── dm_trans │ │ │ ├── CMakeLists.txt │ │ │ ├── dm_trans.h │ │ │ ├── dm_trans_parallel.cpp │ │ │ ├── dm_trans_serial.cpp │ │ │ ├── dmr_complex.cpp │ │ │ └── test │ │ │ │ ├── CMakeLists.txt │ │ │ │ └── dm_trans_test.cpp │ │ ├── esolver_lrtd_lcao.cpp │ │ ├── esolver_lrtd_lcao.h │ │ ├── hamilt_casida.cpp │ │ ├── hamilt_casida.h │ │ ├── hamilt_ulr.hpp │ │ ├── hsolver_lrtd.hpp │ │ ├── lr_spectrum.cpp │ │ ├── lr_spectrum.h │ │ ├── lr_spectrum_velocity.cpp │ │ ├── operator_casida │ │ │ ├── operator_lr_diag.h │ │ │ ├── operator_lr_exx.cpp │ │ │ ├── operator_lr_exx.h │ │ │ ├── operator_lr_hxc.cpp │ │ │ └── operator_lr_hxc.h │ │ ├── potentials │ │ │ ├── pot_hxc_lrtd.cpp │ │ │ ├── pot_hxc_lrtd.h │ │ │ ├── xc_kernel.cpp │ │ │ └── xc_kernel.h │ │ ├── ri_benchmark │ │ │ ├── CMakeLists.txt │ │ │ ├── operator_ri_hartree.h │ │ │ ├── ri_benchmark.h │ │ │ ├── ri_benchmark.hpp │ │ │ └── test │ │ │ │ ├── CMakeLists.txt │ │ │ │ └── ri_benchmark_test.cpp │ │ └── utils │ │ │ ├── CMakeLists.txt │ │ │ ├── lr_util.cpp │ │ │ ├── lr_util.h │ │ │ ├── lr_util.hpp │ │ │ ├── lr_util_hcontainer.cpp │ │ │ ├── lr_util_hcontainer.h │ │ │ ├── lr_util_print.h │ │ │ ├── lr_util_xc.hpp │ │ │ └── test │ │ │ ├── CMakeLists.txt │ │ │ ├── lr_util_algorithms_test.cpp │ │ │ └── lr_util_physics_test.cpp │ ├── module_operator_lcao │ │ ├── CMakeLists.txt │ │ ├── deepks_lcao.cpp │ │ ├── deepks_lcao.h │ │ ├── dftu.hpp │ │ ├── dftu_force_stress.hpp │ │ ├── dftu_lcao.cpp │ │ ├── dftu_lcao.h │ │ ├── dspin_force_stress.hpp │ │ ├── dspin_lcao.cpp │ │ ├── dspin_lcao.h │ │ ├── ekinetic_new.cpp │ │ ├── ekinetic_new.h │ │ ├── meta_lcao.cpp │ │ ├── meta_lcao.h │ │ ├── nonlocal_force_stress.hpp │ │ ├── nonlocal_new.cpp │ │ ├── nonlocal_new.h │ │ ├── op_dftu_lcao.cpp │ │ ├── op_dftu_lcao.h │ │ ├── op_exx_lcao.cpp │ │ ├── op_exx_lcao.h │ │ ├── op_exx_lcao.hpp │ │ ├── operator_lcao.cpp │ │ ├── operator_lcao.h │ │ ├── overlap_new.cpp │ │ ├── overlap_new.h │ │ ├── td_ekinetic_lcao.cpp │ │ ├── td_ekinetic_lcao.h │ │ ├── td_nonlocal_lcao.cpp │ │ ├── td_nonlocal_lcao.h │ │ ├── td_pot_hybrid.cpp │ │ ├── td_pot_hybrid.h │ │ ├── test │ │ │ ├── CMakeLists.txt │ │ │ ├── parallel_operator_tests.sh │ │ │ ├── test_T_NL_cd.cpp │ │ │ ├── test_dftu.cpp │ │ │ ├── test_ekineticnew.cpp │ │ │ ├── test_nonlocalnew.cpp │ │ │ ├── test_overlapnew.cpp │ │ │ ├── test_overlapnew_cd.cpp │ │ │ └── tmp_mocks.cpp │ │ ├── veff_lcao.cpp │ │ └── veff_lcao.h │ ├── module_rdmft │ │ ├── CMakeLists.txt │ │ ├── rdmft.cpp │ │ ├── rdmft.h │ │ ├── rdmft_pot.cpp │ │ ├── rdmft_tools.cpp │ │ ├── rdmft_tools.h │ │ └── update_state_rdmft.cpp │ ├── module_ri │ │ ├── ABFs_Construct-PCA.cpp │ │ ├── ABFs_Construct-PCA.h │ │ ├── CMakeLists.txt │ │ ├── Exx_LRI.h │ │ ├── Exx_LRI.hpp │ │ ├── Exx_LRI_interface.h │ │ ├── Exx_LRI_interface.hpp │ │ ├── Inverse_Matrix.h │ │ ├── Inverse_Matrix.hpp │ │ ├── LRI_CV.h │ │ ├── LRI_CV.hpp │ │ ├── LRI_CV_Tools.h │ │ ├── LRI_CV_Tools.hpp │ │ ├── Matrix_Orbs11.cpp │ │ ├── Matrix_Orbs11.h │ │ ├── Matrix_Orbs11.hpp │ │ ├── Matrix_Orbs21.cpp │ │ ├── Matrix_Orbs21.h │ │ ├── Matrix_Orbs21.hpp │ │ ├── Matrix_Orbs22.cpp │ │ ├── Matrix_Orbs22.h │ │ ├── Matrix_Orbs22.hpp │ │ ├── Mix_DMk_2D.cpp │ │ ├── Mix_DMk_2D.h │ │ ├── Mix_Matrix.cpp │ │ ├── Mix_Matrix.h │ │ ├── RI_2D_Comm.cpp │ │ ├── RI_2D_Comm.h │ │ ├── RI_2D_Comm.hpp │ │ ├── RI_Util.h │ │ ├── RI_Util.hpp │ │ ├── RPA_LRI.h │ │ ├── RPA_LRI.hpp │ │ ├── abfs.h │ │ ├── conv_coulomb_pot_k.cpp │ │ ├── conv_coulomb_pot_k.h │ │ ├── conv_coulomb_pot_k.hpp │ │ ├── exx_abfs-construct_orbs.cpp │ │ ├── exx_abfs-construct_orbs.h │ │ ├── exx_abfs-io.cpp │ │ ├── exx_abfs-io.h │ │ ├── exx_abfs-jle.cpp │ │ ├── exx_abfs-jle.h │ │ ├── exx_abfs.h │ │ ├── exx_lip.h │ │ ├── exx_lip.hpp │ │ ├── exx_opt_orb-print.cpp │ │ ├── exx_opt_orb.cpp │ │ ├── exx_opt_orb.h │ │ ├── module_exx_symmetry │ │ │ ├── CMakeLists.txt │ │ │ ├── irreducible_sector.cpp │ │ │ ├── irreducible_sector.h │ │ │ ├── irreducible_sector_bvk.cpp │ │ │ ├── symmetry_rotation.cpp │ │ │ ├── symmetry_rotation.h │ │ │ ├── symmetry_rotation_R.hpp │ │ │ ├── symmetry_rotation_R_hcontainer.hpp │ │ │ ├── symmetry_rotation_output.cpp │ │ │ └── test │ │ │ │ ├── CMakeLists.txt │ │ │ │ └── symmetry_rotation_test.cpp │ │ ├── serialization_boost.h │ │ ├── serialization_cereal.h │ │ ├── test │ │ │ ├── CMakeLists.txt │ │ │ ├── dm_mixing_test.cpp │ │ │ ├── ri_cv_io_test.cpp │ │ │ └── support │ │ │ │ ├── CMakeLists.txt │ │ │ │ ├── Cs │ │ │ │ └── Vs │ │ ├── test_code │ │ │ ├── Inverse_Matrix-test.h │ │ │ ├── element_basis_index-test.h │ │ │ ├── element_basis_index-unittest.cpp │ │ │ ├── exx_abfs-construct_orbs-test.h │ │ │ ├── make_gaunt_table-unittest.h │ │ │ ├── scalapack-test.cpp │ │ │ └── test_function.h │ │ └── write_ri_cv.hpp │ ├── module_rt │ │ ├── CMakeLists.txt │ │ ├── band_energy.cpp │ │ ├── band_energy.h │ │ ├── boundary_fix.cpp │ │ ├── boundary_fix.h │ │ ├── evolve_elec.cpp │ │ ├── evolve_elec.h │ │ ├── evolve_psi.cpp │ │ ├── evolve_psi.h │ │ ├── gather_mat.h │ │ ├── middle_hamilt.cpp │ │ ├── middle_hamilt.h │ │ ├── norm_psi.cpp │ │ ├── norm_psi.h │ │ ├── propagator.cpp │ │ ├── propagator.h │ │ ├── propagator_cn2.cpp │ │ ├── propagator_etrs.cpp │ │ ├── propagator_taylor.cpp │ │ ├── snap_psibeta_half_tddft.cpp │ │ ├── snap_psibeta_half_tddft.h │ │ ├── solve_propagation.cpp │ │ ├── solve_propagation.h │ │ ├── td_folding.cpp │ │ ├── td_folding.h │ │ ├── td_info.cpp │ │ ├── td_info.h │ │ ├── test │ │ │ ├── CMakeLists.txt │ │ │ ├── band_energy_test.cpp │ │ │ ├── middle_hamilt_test.cpp │ │ │ ├── norm_psi_test.cpp │ │ │ ├── propagator_test1.cpp │ │ │ ├── propagator_test2.cpp │ │ │ ├── propagator_test3.cpp │ │ │ ├── tddft_test.cpp │ │ │ ├── tddft_test.h │ │ │ ├── upsi_test1.cpp │ │ │ ├── upsi_test2.cpp │ │ │ └── upsi_test3.cpp │ │ ├── upsi.cpp │ │ ├── upsi.h │ │ ├── velocity_op.cpp │ │ └── velocity_op.h │ ├── pulay_fs.h │ ├── pulay_fs_center2.cpp │ ├── pulay_fs_gint.hpp │ ├── pulay_fs_temp.hpp │ ├── record_adj.cpp │ ├── record_adj.h │ ├── rho_tau_lcao.cpp │ ├── rho_tau_lcao.h │ ├── setup_deepks.cpp │ ├── setup_deepks.h │ ├── setup_dm.cpp │ ├── setup_dm.h │ ├── setup_exx.cpp │ ├── setup_exx.h │ ├── spar_dh.cpp │ ├── spar_dh.h │ ├── spar_exx.cpp │ ├── spar_exx.h │ ├── spar_hsr.cpp │ ├── spar_hsr.h │ ├── spar_st.cpp │ ├── spar_st.h │ ├── spar_u.cpp │ ├── spar_u.h │ ├── stress_tools.cpp │ ├── stress_tools.h │ ├── wavefunc_in_pw.cpp │ └── wavefunc_in_pw.h ├── source_main │ ├── driver.cpp │ ├── driver.h │ ├── driver_run.cpp │ ├── main.cpp │ └── version.h ├── source_md │ ├── CMakeLists.txt │ ├── fire.cpp │ ├── fire.h │ ├── langevin.cpp │ ├── langevin.h │ ├── md_base.cpp │ ├── md_base.h │ ├── md_func.cpp │ ├── md_func.h │ ├── msst.cpp │ ├── msst.h │ ├── nhchain.cpp │ ├── nhchain.h │ ├── run_md.cpp │ ├── run_md.h │ ├── test │ │ ├── CMakeLists.txt │ │ ├── fire_test.cpp │ │ ├── langevin_test.cpp │ │ ├── lj_pot_test.cpp │ │ ├── md_func_test.cpp │ │ ├── msst_test.cpp │ │ ├── nhchain_test.cpp │ │ ├── setcell.h │ │ └── verlet_test.cpp │ ├── verlet.cpp │ └── verlet.h ├── source_psi │ ├── CMakeLists.txt │ ├── psi.cpp │ ├── psi.h │ ├── psi_init.cpp │ ├── psi_init.h │ ├── psi_initializer.cpp │ ├── psi_initializer.h │ ├── psi_initializer_atomic.cpp │ ├── psi_initializer_atomic.h │ ├── psi_initializer_atomic_random.cpp │ ├── psi_initializer_atomic_random.h │ ├── psi_initializer_file.cpp │ ├── psi_initializer_file.h │ ├── psi_initializer_nao.cpp │ ├── psi_initializer_nao.h │ ├── psi_initializer_nao_random.cpp │ ├── psi_initializer_nao_random.h │ ├── psi_initializer_random.cpp │ ├── psi_initializer_random.h │ ├── setup_psi.cpp │ ├── setup_psi.h │ ├── setup_psi_pw.cpp │ ├── setup_psi_pw.h │ └── test │ │ ├── CMakeLists.txt │ │ ├── psi_initializer_unit_test.cpp │ │ ├── psi_test.cpp │ │ └── support │ │ ├── KPT │ │ ├── STRU │ │ ├── Si_NCSR_ONCVPSP_v0.5_dojo.upf │ │ ├── Si_gga_8au_60Ry_2s2p1d.orb │ │ ├── atomic_new │ │ ├── nao_new │ │ └── random_new ├── source_pw │ ├── CMakeLists.txt │ ├── module_ofdft │ │ ├── CMakeLists.txt │ │ ├── evolve_ofdft.cpp │ │ ├── evolve_ofdft.h │ │ ├── kedf_lkt.cpp │ │ ├── kedf_lkt.h │ │ ├── kedf_manager.cpp │ │ ├── kedf_manager.h │ │ ├── kedf_ml.cpp │ │ ├── kedf_ml.h │ │ ├── kedf_ml_label.cpp │ │ ├── kedf_ml_pot.cpp │ │ ├── kedf_tf.cpp │ │ ├── kedf_tf.h │ │ ├── kedf_vw.cpp │ │ ├── kedf_vw.h │ │ ├── kedf_wt.cpp │ │ ├── kedf_wt.h │ │ ├── kedf_xwm.cpp │ │ ├── kedf_xwm.h │ │ ├── ml_tools │ │ │ ├── CMakeLists.txt │ │ │ ├── data.cpp │ │ │ ├── data.h │ │ │ ├── grid.cpp │ │ │ ├── grid.h │ │ │ ├── input.cpp │ │ │ ├── input.h │ │ │ ├── kernel.cpp │ │ │ ├── kernel.h │ │ │ ├── main.cpp │ │ │ ├── nn_of.cpp │ │ │ ├── nn_of.h │ │ │ ├── pauli_potential.cpp │ │ │ ├── pauli_potential.h │ │ │ ├── train_kedf.cpp │ │ │ └── train_kedf.h │ │ ├── of_print_info.cpp │ │ ├── of_print_info.h │ │ ├── of_stress_pw.cpp │ │ └── of_stress_pw.h │ ├── module_pwdft │ │ ├── CMakeLists.txt │ │ ├── Makefile │ │ ├── VL_in_pw.cpp │ │ ├── VL_in_pw.h │ │ ├── VNL_grad_pw.cpp │ │ ├── VNL_in_pw.cpp │ │ ├── VNL_in_pw.h │ │ ├── VSep_in_pw.cpp │ │ ├── VSep_in_pw.h │ │ ├── elecond.cpp │ │ ├── elecond.h │ │ ├── forces.cpp │ │ ├── forces.h │ │ ├── forces_cc.cpp │ │ ├── forces_nl.cpp │ │ ├── forces_onsite.cpp │ │ ├── forces_scc.cpp │ │ ├── forces_us.cpp │ │ ├── fs_kin_tools.cpp │ │ ├── fs_kin_tools.h │ │ ├── fs_nonlocal_tools.cpp │ │ ├── fs_nonlocal_tools.h │ │ ├── global.cpp │ │ ├── global.h │ │ ├── hamilt_lcaopw.h │ │ ├── hamilt_pw.cpp │ │ ├── hamilt_pw.h │ │ ├── kernels │ │ │ ├── cal_density_real_op.cpp │ │ │ ├── cal_density_real_op.h │ │ │ ├── cuda │ │ │ │ ├── cal_density_real_op.cu │ │ │ │ ├── ekinetic_op.cu │ │ │ │ ├── exx_cal_energy_op.cu │ │ │ │ ├── force_op.cu │ │ │ │ ├── meta_op.cu │ │ │ │ ├── mul_potential_op.cu │ │ │ │ ├── nonlocal_op.cu │ │ │ │ ├── onsite_op.cu │ │ │ │ ├── stress_op.cu │ │ │ │ ├── vec_mul_vec_complex.cu │ │ │ │ ├── veff_op.cu │ │ │ │ ├── vnl_op.cu │ │ │ │ ├── vnl_tools_cu.hpp │ │ │ │ └── wf_op.cu │ │ │ ├── ekinetic_op.cpp │ │ │ ├── ekinetic_op.h │ │ │ ├── exx_cal_energy_op.cpp │ │ │ ├── exx_cal_energy_op.h │ │ │ ├── force_op.cpp │ │ │ ├── force_op.h │ │ │ ├── meta_op.cpp │ │ │ ├── meta_op.h │ │ │ ├── mul_potential_op.cpp │ │ │ ├── mul_potential_op.h │ │ │ ├── nonlocal_op.cpp │ │ │ ├── nonlocal_op.h │ │ │ ├── onsite_op.cpp │ │ │ ├── onsite_op.h │ │ │ ├── rocm │ │ │ │ ├── ekinetic_op.hip.cu │ │ │ │ ├── force_op.hip.cu │ │ │ │ ├── meta_op.hip.cu │ │ │ │ ├── nonlocal_op.hip.cu │ │ │ │ ├── onsite_op.hip.cu │ │ │ │ ├── stress_op.hip.cu │ │ │ │ ├── veff_op.hip.cu │ │ │ │ ├── vnl_op.hip.cu │ │ │ │ └── wf_op.hip.cu │ │ │ ├── stress_op.cpp │ │ │ ├── stress_op.h │ │ │ ├── test │ │ │ │ ├── CMakeLists.txt │ │ │ │ ├── ekinetic_op_test.cpp │ │ │ │ ├── force_op_test.cpp │ │ │ │ ├── meta_op_test.cpp │ │ │ │ ├── nonlocal_op_test.cpp │ │ │ │ ├── stress_op_mgga_test.cpp │ │ │ │ ├── stress_op_test.cpp │ │ │ │ ├── veff_op_test.cpp │ │ │ │ ├── vnl_op_test.cpp │ │ │ │ └── wf_op_test.cpp │ │ │ ├── vec_mul_vec_complex_op.cpp │ │ │ ├── vec_mul_vec_complex_op.h │ │ │ ├── veff_op.cpp │ │ │ ├── veff_op.h │ │ │ ├── vnl_op.cpp │ │ │ ├── vnl_op.h │ │ │ ├── vnl_tools.hpp │ │ │ ├── wf_op.cpp │ │ │ └── wf_op.h │ │ ├── module_exx_helper │ │ │ ├── exx_helper.cpp │ │ │ └── exx_helper.h │ │ ├── nonlocal_maths.hpp │ │ ├── onsite_proj_tools.cpp │ │ ├── onsite_proj_tools.h │ │ ├── onsite_projector.cpp │ │ ├── onsite_projector.h │ │ ├── operator_pw │ │ │ ├── CMakeLists.txt │ │ │ ├── ekinetic_pw.cpp │ │ │ ├── ekinetic_pw.h │ │ │ ├── exx_pw_ace.cpp │ │ │ ├── exx_pw_pot.cpp │ │ │ ├── meta_pw.cpp │ │ │ ├── meta_pw.h │ │ │ ├── nonlocal_pw.cpp │ │ │ ├── nonlocal_pw.h │ │ │ ├── onsite_proj_pw.cpp │ │ │ ├── onsite_proj_pw.h │ │ │ ├── op_exx_pw.cpp │ │ │ ├── op_exx_pw.h │ │ │ ├── operator_pw.cpp │ │ │ ├── operator_pw.h │ │ │ ├── veff_pw.cpp │ │ │ ├── veff_pw.h │ │ │ ├── velocity_pw.cpp │ │ │ └── velocity_pw.h │ │ ├── parallel_grid.cpp │ │ ├── parallel_grid.h │ │ ├── radial_proj.cpp │ │ ├── radial_proj.h │ │ ├── setup_pot.cpp │ │ ├── setup_pot.h │ │ ├── setup_pwrho.cpp │ │ ├── setup_pwrho.h │ │ ├── setup_pwwfc.cpp │ │ ├── setup_pwwfc.h │ │ ├── soc.cpp │ │ ├── soc.h │ │ ├── stress_func.h │ │ ├── stress_func_cc.cpp │ │ ├── stress_func_ewa.cpp │ │ ├── stress_func_exx.cpp │ │ ├── stress_func_gga.cpp │ │ ├── stress_func_har.cpp │ │ ├── stress_func_kin.cpp │ │ ├── stress_func_loc.cpp │ │ ├── stress_func_mgga.cpp │ │ ├── stress_func_nl.cpp │ │ ├── stress_func_onsite.cpp │ │ ├── stress_func_us.cpp │ │ ├── stress_pw.cpp │ │ ├── stress_pw.h │ │ ├── structure_factor.cpp │ │ ├── structure_factor.h │ │ ├── structure_factor_k.cpp │ │ └── test │ │ │ ├── CMakeLists.txt │ │ │ ├── radial_proj_test.cpp │ │ │ ├── soc_test.cpp │ │ │ └── structure_factor_test.cpp │ └── module_stodft │ │ ├── CMakeLists.txt │ │ ├── hamilt_sdft_pw.cpp │ │ ├── hamilt_sdft_pw.h │ │ ├── kernels │ │ ├── cuda │ │ │ └── hpsi_norm_op.cu │ │ ├── hpsi_norm_op.cpp │ │ ├── hpsi_norm_op.h │ │ └── rocm │ │ │ └── hpsi_norm_op.hip.cu │ │ ├── sto_che.cpp │ │ ├── sto_che.h │ │ ├── sto_dos.cpp │ │ ├── sto_dos.h │ │ ├── sto_elecond.cpp │ │ ├── sto_elecond.h │ │ ├── sto_forces.cpp │ │ ├── sto_forces.h │ │ ├── sto_func.cpp │ │ ├── sto_func.h │ │ ├── sto_iter.cpp │ │ ├── sto_iter.h │ │ ├── sto_stress_pw.cpp │ │ ├── sto_stress_pw.h │ │ ├── sto_tool.cpp │ │ ├── sto_tool.h │ │ ├── sto_wf.cpp │ │ ├── sto_wf.h │ │ └── test │ │ ├── CMakeLists.txt │ │ ├── test_hamilt_sto.cpp │ │ └── test_sto_tool.cpp └── source_relax │ ├── CMakeLists.txt │ ├── bfgs.cpp │ ├── bfgs.h │ ├── bfgs_basic.cpp │ ├── bfgs_basic.h │ ├── ions_move_basic.cpp │ ├── ions_move_basic.h │ ├── ions_move_bfgs.cpp │ ├── ions_move_bfgs.h │ ├── ions_move_cg.cpp │ ├── ions_move_cg.h │ ├── ions_move_methods.cpp │ ├── ions_move_methods.h │ ├── ions_move_sd.cpp │ ├── ions_move_sd.h │ ├── lattice_change_basic.cpp │ ├── lattice_change_basic.h │ ├── lattice_change_cg.cpp │ ├── lattice_change_cg.h │ ├── lattice_change_methods.cpp │ ├── lattice_change_methods.h │ ├── lbfgs.cpp │ ├── lbfgs.h │ ├── line_search.cpp │ ├── line_search.h │ ├── matrix_methods.cpp │ ├── matrix_methods.h │ ├── relax_driver.cpp │ ├── relax_driver.h │ ├── relax_nsync.cpp │ ├── relax_nsync.h │ ├── relax_sync.cpp │ ├── relax_sync.h │ └── test │ ├── CMakeLists.txt │ ├── bfgs_basic_test.cpp │ ├── bfgs_test.cpp │ ├── for_test.h │ ├── ions_move_basic_test.cpp │ ├── ions_move_bfgs_test.cpp │ ├── ions_move_cg_test.cpp │ ├── ions_move_methods_test.cpp │ ├── ions_move_sd_test.cpp │ ├── lattice_change_basic_test.cpp │ ├── lattice_change_cg_test.cpp │ ├── lattice_change_methods_test.cpp │ ├── line_search_test.cpp │ ├── relax_test.cpp │ ├── relax_test.h │ └── support │ ├── energy.txt │ ├── force.txt │ └── stress.txt ├── tests ├── 01_PW │ ├── 001_PW_UPF100_Al │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 002_PW_UPF100_RAPPE_Fe │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 003_PW_UPF100_USPP_Fe │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 004_PW_UPF201_Si │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 005_PW_UPF201_UPF100 │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 006_PW_UPF201_Eu │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 007_PW_UPF201_USPP_Fe │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 008_PW_UPF201_USPP_NaCl │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 009_PW_UPF201_USPP │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 010_PW_0TYPE │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 011_PW_0ATOM │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 012_PW_DJ │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 013_PW_ONCV_LDA │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 014_PW_UPF201_BLPS │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 015_PW_GTH │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 016_PW_BLPS │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 017_PW_LPS6 │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 018_PW_LPS8 │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 019_PW_Coulomb │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 020_PW_kspace │ │ ├── INPUT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 021_PW_kspace3 │ │ ├── INPUT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 022_PW_CG │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 023_PW_DA │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 024_PW_DS │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 025_PW_DS_sca │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 026_PW_KPAR │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 027_PW_PINT_RKS │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 028_PW_PINT_UKS │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 029_PW_15_CF_CS_S1_smallg │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 030_PW_15_CF_CS_S2_smallg │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 031_PW_15_CF_CS │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 032_PW_15_CF_CS_bspline │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 033_PW_CF_CS_S1_smallg │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 034_PW_CF_CS_S2_smallg │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 035_PW_15_SO │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 036_PW_AF │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 037_PW_FM │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 038_PW_NC │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 039_PW_FD_smear │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 040_PW_FX_smear │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 041_PW_GA_smear │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 042_PW_M2_smear │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 043_PW_MP_smear │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 044_PW_MV_smear │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 045_PW_BD_chgmix │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 046_PW_KK_chgmix │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 047_PW_PK_chgmix │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 048_PW_PL_chgmix │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 049_PW_PU_chgmix │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 050_PW_CHG_mismatch │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ ├── chgs1.cube │ │ ├── chgs2.cube │ │ └── result.ref │ ├── 051_PW_OBOD_MemSaver │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ ├── band.txt.ref │ │ ├── chg.cube │ │ └── result.ref │ ├── 052_PW_OB │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ ├── band.txt.ref │ │ ├── chg.cube │ │ └── result.ref │ ├── 053_PW_OD │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ ├── chg.cube │ │ └── result.ref │ ├── 054_PW_OP_nscf │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ ├── chg.cube │ │ ├── pot.cube.ref │ │ └── result.ref │ ├── 055_PW_OW │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 056_PW_IW │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ ├── chg.cube │ │ ├── result.ref │ │ ├── wfk1_pw.dat │ │ └── wfk2_pw.dat │ ├── 057_PW_SO_IW │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ ├── eig.txt │ │ ├── result.ref │ │ └── wfk1s4_pw.dat │ ├── 058_PW_RE_MB │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 059_PW_RE_MB_traj │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ ├── result.ref │ │ └── threshold │ ├── 060_PW_RE_MG │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 061_PW_RE_NEW │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ ├── STRU_ION1_D.ref │ │ └── result.ref │ ├── 062_PW_RE_PINT_RKS │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 063_PW_CR │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 064_PW_CR_fix_a │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 065_PW_CR_fix_ab │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 066_PW_CR_fix_abc │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 067_PW_CR_fix_ac │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 068_PW_CR_fix_b │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 069_PW_CR_fix_bc │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 070_PW_CR_fix_c │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 071_PW_CR_move │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 072_PW_ELF │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ ├── refelf.cube │ │ └── result.ref │ ├── 073_PW_SY │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 074_PW_SY_LiRH │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 075_PW_CHG_BINARY │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ ├── autotest-CHARGE-DENSITY.restart │ │ └── result.ref │ ├── 076_PW_elec_add │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 077_PW_elec_minus │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 078_PW_S2_elec_add │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 079_PW_S2_elec_minus │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 080_PW_dipole │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 081_PW_efield │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 082_PW_gatefield │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 083_PW_sol_H2 │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 084_PW_sol_H2O │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 085_PW_get_pchg │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 086_PW_get_wf │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 087_PW_get_pchg_kpar │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 088_PW_get_pchg_sepk │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 089_PW_get_wf_kpar │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 090_PW_VWR │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ ├── result.ref │ │ └── run.sh │ ├── 091_PW_CR_VDW3 │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 092_PW_MSST │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 093_PW_MSST2 │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 094_PW_NPT │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 095_PW_NVT │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── Restart_md.txt │ │ ├── STRU_MD_2 │ │ └── result.ref │ ├── 096_PW_PBE0 │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 097_PW_LDOS │ │ ├── INPUT │ │ ├── KPT │ │ ├── LDOS.cube.ref │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 098_PW_15_SO_avg │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 099_PW_DJ_SO │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 100_PW_W90 │ │ ├── INPUT │ │ ├── KPT │ │ ├── STRU │ │ ├── chg.cube │ │ ├── diamond.amn │ │ ├── diamond.eig │ │ ├── diamond.mmn │ │ ├── diamond.nnkp │ │ └── result.ref │ ├── 101_PW_MD_1O │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 102_PW_MD_2O │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 201_PW_UPF201_Ce_f │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ ├── autotest-CHARGE-DENSITY.restart │ │ ├── autotest-TAU-DENSITY.restart │ │ └── result.ref │ ├── 202_PW_ONCV_Libxc │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 203_PW_OK │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ ├── chg.cube.ref │ │ ├── result.ref │ │ └── tau.cube.ref │ ├── 204_PW_SY │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 205_PW_SCAN │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 206_PW_SCAN_S2 │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 207_PW_skip │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 208_PW_CG_float │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ ├── result.ref │ │ └── threshold │ ├── 209_PW_DFTHALF │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 801_PW_LT_sc │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 802_PW_LT_fcc │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 803_PW_LT_bcc │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 804_PW_LT_hex │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 805_PW_LT_trigonal │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 806_PW_LT_st │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 807_PW_LT_bct │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 808_PW_LT_so │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 809_PW_LT_baco │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 810_PW_LT_fco │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 811_PW_LT_bco │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 812_PW_LT_sm │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 813_PW_LT_bacm │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 814_PW_LT_triclinic │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── BUG_PW_AF_wfcinit │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ ├── istate.info │ │ ├── result.ref │ │ ├── wfs1k1_pw.dat │ │ ├── wfs1k2_pw.dat │ │ ├── wfs2k1_pw.dat │ │ └── wfs2k2_pw.dat │ ├── BUG_PW_BPCG │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── BUG_PW_BPCG_BP │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── CASES_CPU.txt │ └── CMakeLists.txt ├── 02_NAO_Gamma │ ├── 001_NO_GO_15_CF_CS │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 002_NO_GO_AF │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ ├── result.ref │ │ └── threshold │ ├── 003_NO_GO_AF_mag │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ ├── mulliken.txt.ref │ │ └── result.ref │ ├── 004_NO_GO_FM │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 005_NO_GO_ocp │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ ├── result.ref │ │ └── threshold │ ├── 006_NO_GO_OH │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ ├── hk_nao.txt.ref │ │ ├── result.ref │ │ └── sk_nao.txt.ref │ ├── 007_NO_GO_OXC │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ ├── Vxc_R_spin0.ref │ │ ├── kinetic_out.ref │ │ ├── result.ref │ │ ├── vhartree_out.ref │ │ ├── vpp_local_out.ref │ │ ├── vpp_nonlocal_out.ref │ │ ├── vxc_nao.txt.ref │ │ └── vxc_out.ref │ ├── 008_NO_GO_CF_RE │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 009_NO_GO_CS_CR │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 010_NO_GO_RE_MB │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 011_NO_GO_elec_minus │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 012_NO_GO_S2_elec_minus │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 013_NO_GO_get_wf │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ ├── result.ref │ │ ├── wfs1_nao.txt │ │ └── wfs2_nao.txt │ ├── 014_NO_GO_wfc_file │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ ├── result.ref │ │ └── wf_nao.txt │ ├── 015_NO_GO_get_pchg │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ ├── result.ref │ │ └── wf_nao.txt │ ├── 016_NO_GO_OW │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ ├── result.ref │ │ └── wf_nao.txt.ref │ ├── 017_NO_GO_mulliken │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ ├── mulliken.txt.ref │ │ └── result.ref │ ├── 018_NO_GO_ODM │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ ├── dms1_nao.txt.ref │ │ └── result.ref │ ├── 019_NO_GO_sol_H2O │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 020_NO_GO_SCAN_Si2 │ │ ├── INPUT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 021_NO_GO_MSST │ │ ├── INPUT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 022_NO_GO_MSST2 │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 023_NO_GO_NVT_OW │ │ ├── INPUT │ │ ├── README │ │ ├── STRU │ │ ├── result.ref │ │ └── wf_nao.txt.ref │ ├── 024_NO_GO_FeBiTe │ │ ├── INPUT │ │ ├── KPT │ │ ├── STRU │ │ └── result.ref │ ├── 025_NO_GO_BS │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 026_NO_GO_PU_AF │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── CASES_CPU.txt │ └── CMakeLists.txt ├── 03_NAO_multik │ ├── 01_NO_KP_15f_ODM │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ ├── dmrs1_nao.csr.ref │ │ ├── potes.cube.ref │ │ └── result.ref │ ├── 02_NO_KP_15 │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ ├── dmrs1_nao.csr │ │ └── result.ref │ ├── 03_NO_KP_15_kpar │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 04_NO_KP_GTH │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 05_NO_KP_DJ_OC2 │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 06_NO_KP_OU │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 07_NO_KP_UPF201 │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 08_NO_KP_bspline │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 09_NO_S1_smallg │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 10_NO_S2_smallg │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 11_NO_KP_AFM │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ ├── mulliken.txt.ref │ │ └── result.ref │ ├── 12_NO_KP_FM_OD │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 13_NO_KP_NC │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 14_NO_KP_NC │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ ├── mulliken.txt.ref │ │ └── result.ref │ ├── 15_NO_KP_OB │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ ├── band.txt.ref │ │ ├── chg.cube │ │ ├── refOrbital │ │ └── result.ref │ ├── 16_NO_KP_OD │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ ├── chg.cube │ │ └── result.ref │ ├── 17_NO_KP_OH │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ ├── hk2_nao.txt.ref │ │ ├── result.ref │ │ └── sk2_nao.txt.ref │ ├── 18_NO_KP_OH2 │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ ├── hrs1_nao.csr.ref │ │ ├── result.ref │ │ └── srs1_nao.csr.ref │ ├── 19_NO_KP_OH_nscf │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ ├── chg.cube │ │ ├── result.ref │ │ ├── rr.csr.ref │ │ ├── srs1_nao.csr.ref │ │ └── trs1_nao.csr.ref │ ├── 20_NO_KP_OHS_S4 │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ ├── hks12k2_nao.txt.ref │ │ ├── hrs1_nao.csr.ref │ │ ├── result.ref │ │ ├── rr.csr.ref │ │ ├── sks12k2_nao.txt.ref │ │ └── srs1_nao.csr.ref │ ├── 21_NO_KP_OS │ │ ├── INPUT │ │ ├── KPT │ │ ├── STRU │ │ ├── dsrxs1.csr.ref │ │ ├── dsrys1.csr.ref │ │ ├── dsrzs1.csr.ref │ │ ├── result.ref │ │ └── sr_nao.csr.ref │ ├── 22_NO_KP_OTdH │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ ├── dhrxs1_nao.csr.ref │ │ ├── dhrys1_nao.csr.ref │ │ ├── dhrzs1_nao.csr.ref │ │ ├── result.ref │ │ └── trs1_nao.csr.ref │ ├── 23_NO_KP_OK │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ ├── chg.cube.ref │ │ ├── result.ref │ │ └── tau.cube.ref │ ├── 24_NO_KP_RE │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 25_NO_KP_CR │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 26_NO_KP_RE_MB │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 27_NO_KP_eadd │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 28_NO_KP_eminus │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 29_NO_KP_S2_eadd │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 30_NO_KP_S2_eminus │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 31_NO_KP_nupdown0 │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ ├── mulliken.txt.ref │ │ └── result.ref │ ├── 32_NO_KP_get_wf │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ ├── result.ref │ │ ├── wfk1s1_nao.txt │ │ ├── wfk1s2_nao.txt │ │ ├── wfk2s1_nao.txt │ │ ├── wfk2s2_nao.txt │ │ ├── wfk3s1_nao.txt │ │ └── wfk3s2_nao.txt │ ├── 33_NO_KP_OW │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ ├── result.ref │ │ └── wfk2_nao_mod.txt.ref │ ├── 34_NO_KP_MU │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ ├── mulliken.txt.ref │ │ └── result.ref │ ├── 35_NO_KP_MU_nscf │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ ├── chg.cube │ │ ├── mulliken.txt.ref │ │ └── result.ref │ ├── 36_NO_KP_sol_H2 │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 37_NO_KP_restart │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ ├── restart │ │ │ ├── charge_0_0 │ │ │ ├── charge_1_0 │ │ │ ├── charge_2_0 │ │ │ └── charge_3_0 │ │ └── result.ref │ ├── 38_NO_OP3 │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ ├── pots1.cube.ref │ │ └── result.ref │ ├── 39_NO_OP_nscf │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ ├── chg.cube │ │ ├── pot.cube.ref │ │ └── result.ref │ ├── 40_NO_ELF │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ ├── refelf.cube │ │ └── result.ref │ ├── 41_NO_KP_MSST │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 42_NO_KP_MSST2 │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 43_NO_KP_NVT │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 44_NO_KP_MD_OW │ │ ├── INPUT │ │ ├── KPT │ │ ├── STRU │ │ ├── result.ref │ │ └── wfk1g3_nao_mod.txt.ref │ ├── 45_NO_KP_QO │ │ ├── INPUT │ │ ├── KPT │ │ ├── STRU │ │ └── result.ref │ ├── 46_NO_0ATOM │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 47_NO_KP_SO_OD │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 48_NO_KP_symm │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 49_NO_KP_CR_VDW3ABC │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 50_NO_KP_CR_VDW3BJ │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 51_NO_KP_CR_VDW2 │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 52_NO_KP_CR_VDW3 │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 53_NO_PK_URAMP │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 54_NO_PK_PU │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 55_NO_PK_PU_S1 │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 56_NO_PK_PU_SO │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 57_NO_MD_1O │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 58_NO_MD_2O │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── CASES_CPU.txt │ └── CMakeLists.txt ├── 04_FF │ ├── 01_LJ_Anderson │ │ ├── INPUT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 02_LJ_Berendsen │ │ ├── INPUT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 03_LJ_FIRE │ │ ├── INPUT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 04_LJ_Langevin │ │ ├── INPUT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 05_LJ_MSST │ │ ├── INPUT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 06_LJ_NHC_NVT │ │ ├── INPUT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 07_LJ_NPT_aniso_none │ │ ├── INPUT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 08_LJ_NPT_aniso_xy │ │ ├── INPUT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 09_LJ_NPT_aniso_xz │ │ ├── INPUT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 101_NEP_HfO2 │ │ ├── INPUT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 10_LJ_NPT_aniso_yz │ │ ├── INPUT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 11_LJ_NPT_iso │ │ ├── INPUT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 12_LJ_NPT_tri │ │ ├── INPUT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 13_LJ_NVE │ │ ├── INPUT │ │ ├── README │ │ ├── Restart_md.txt │ │ ├── STRU_MD_155 │ │ └── result.ref │ ├── 14_LJ_rescale_v │ │ ├── INPUT │ │ ├── OUT.autotest │ │ │ ├── Restart_md.txt │ │ │ └── STRU │ │ │ │ └── STRU_MD_10 │ │ ├── README │ │ └── result.ref │ ├── 15_LJ_rescaling │ │ ├── INPUT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 16_LJ_RE_rule1 │ │ ├── INPUT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 17_LJ_CR_multi_ele │ │ ├── INPUT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 18_LJ_single_rule2 │ │ ├── INPUT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 19_LJ_RE_stop │ │ ├── EXIT │ │ ├── INPUT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 20_LJ_dry_run │ │ ├── INPUT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 50_DP_Al │ │ ├── INPUT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── CASES_CPU.txt │ └── CMakeLists.txt ├── 05_rtTDDFT │ ├── 01_NO_KP_ocp_TDDFT │ │ ├── INPUT │ │ ├── KPT │ │ ├── STRU │ │ └── result.ref │ ├── 02_NO_CH_OW_TDDFT │ │ ├── INPUT │ │ ├── KPT │ │ ├── STRU │ │ ├── result.ref │ │ └── wfk1g3_nao_mod.txt.ref │ ├── 03_NO_CO_TDDFT │ │ ├── INPUT │ │ ├── KPT │ │ ├── STRU │ │ ├── result.ref │ │ └── threshold │ ├── 04_NO_CO_ocp_TDDFT │ │ ├── INPUT │ │ ├── KPT │ │ ├── STRU │ │ ├── result.ref │ │ └── threshold │ ├── 05_NO_cur_TDDFT │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ ├── refcurrent_total.txt │ │ └── result.ref │ ├── 06_NO_dir_TDDFT │ │ ├── INPUT │ │ ├── KPT │ │ ├── STRU │ │ └── result.ref │ ├── 07_NO_EDM_TDDFT │ │ ├── INPUT │ │ ├── KPT │ │ ├── STRU │ │ └── result.ref │ ├── 08_NO_ETRS_TDDFT │ │ ├── INPUT │ │ ├── KPT │ │ ├── STRU │ │ └── result.ref │ ├── 09_NO_HEAV_TDDFT │ │ ├── INPUT │ │ ├── KPT │ │ ├── STRU │ │ └── result.ref │ ├── 10_NO_HHG_TDDFT │ │ ├── INPUT │ │ ├── KPT │ │ ├── STRU │ │ └── result.ref │ ├── 11_NO_O3_TDDFT │ │ ├── INPUT │ │ ├── KPT │ │ ├── STRU │ │ └── result.ref │ ├── 12_NO_re_TDDFT │ │ ├── INPUT │ │ ├── KPT │ │ ├── STRU │ │ ├── restart │ │ │ ├── Restart_md.txt │ │ │ ├── Restart_td.txt │ │ │ ├── STRU_MD_5 │ │ │ ├── WFC │ │ │ │ └── wfk1g6_nao.txt │ │ │ └── kpoints │ │ └── result.ref │ ├── 13_NO_Taylor_TDDFT │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 14_NO_TRAP_TDDFT │ │ ├── INPUT │ │ ├── KPT │ │ ├── STRU │ │ └── result.ref │ ├── 15_NO_TRI_TDDFT │ │ ├── INPUT │ │ ├── KPT │ │ ├── STRU │ │ └── result.ref │ ├── 16_NO_vel_TDDFT │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ ├── refcurrent_total.txt │ │ └── result.ref │ ├── 17_NO_vel_TDDFT │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ ├── refcurrent_total.txt │ │ └── result.ref │ ├── 18_NO_hyb_TDDFT │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ ├── refcurrent_total.txt │ │ └── result.ref │ ├── CASES_CPU.txt │ ├── CMakeLists.txt │ └── README ├── 06_SDFT │ ├── 01_PW_SDFT_10S_M │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 02_PW_SDFT_10S_P │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 03_PW_SDFT_5D10S │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 04_PW_SDFT_ALL │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 05_PW_MD_SDFT_10S │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 06_PW_MD_SDFT_5D10S │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 07_PW_MD_SDFT_ALL │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 08_PW_BNDKPAR_SDFT_ALL │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 09_PW_BNDKPAR_SDFT_MALL │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 10_PW_BNDPAR_SDFT_10S │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 11_PW_BNDPAR_SDFT_5D10S │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 12_PW_BPCG_SDFT_5D11S │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 13_PW_KPAR_SDFT_ALL │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 14_PW_SDFT_10D10S_METHD2 │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 15_PW_SDFT_10S_METHD2 │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 16_PW_KG_100 │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ ├── refOnsager.txt │ │ └── result.ref │ ├── 17_PW_NLKG_100 │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ ├── refOnsager.txt │ │ └── result.ref │ ├── 18_PW_NSCF_KG_100 │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ ├── chg.cube │ │ ├── refOnsager.txt │ │ └── result.ref │ ├── 19_PW_SDOS_10D10S │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 20_PW_SDOS_MALL │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ ├── chg.cube │ │ └── result.ref │ ├── 21_PW_SKG_10D10S │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ ├── chg.cube │ │ ├── refOnsager.txt │ │ └── result.ref │ ├── 22_PW_SKG_ALL │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ ├── refOnsager.txt │ │ └── result.ref │ ├── 23_PW_SNLKG_10D10S │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ ├── refOnsager.txt │ │ └── result.ref │ ├── CASES_CPU.txt │ └── CMakeLists.txt ├── 07_OFDFT │ ├── 01_OF_OP_CG1 │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 02_OF_OP_CG2 │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 03_OF_OP_TN │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 04_OF_KE_CPN5 │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ ├── net.pt │ │ └── result.ref │ ├── 05_OF_KE_LKT │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 06_OF_KE_MPN │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ ├── net.pt │ │ └── result.ref │ ├── 07_OF_KE_TF │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 08_OF_KE_TF+ │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 09_OF_KE_WT │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 10_OF_KE_vW │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 11_OF_TF_weight │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 12_OF_WT_HOLD │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 13_OF_WT_RHO0 │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 14_OF_WT_alphabeta │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 15_OF_WT_readKernel │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ ├── kernel.txt │ │ └── result.ref │ ├── 16_OF_vW_weight │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 17_OF_CO_Energy │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 18_OF_CO_Potential │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 19_OF_FFT_fullpw_off │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 20_OF_FFT_fullpwdim_1 │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 21_OF_FFT_fullpwdim_2 │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 22_OF_LibxcPBE │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 23_OF_LPS │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 24_OF_out_elf │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ ├── refelf.cube │ │ └── result.ref │ ├── 25_OF_MD_LDA │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 26_OF_MD_LibxcPBE │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 27_OF_CR_LDA │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 28_OF_KE_XWM │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 29_OF_XWM_para │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 30_TDOFDFT_Al │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 31_TDOFDFT_Al_CD │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 32_TDOFDFT_Al_mCD │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 33_OF_out_chg │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ ├── chg.cube.ref │ │ └── result.ref │ ├── CASES_CPU.txt │ └── CMakeLists.txt ├── 08_EXX │ ├── 01_GO_S1_HSE │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 02_GO_S2_HSE │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 03_KP_S4_HSE │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 04_GO_S1_HSE_loop0 │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 05_GO_RE_HSE │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 06_KP_MD_HSE │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 07_KP_CR_HSE │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ ├── result.ref │ │ └── threshold │ ├── 08_KP_HSE_symm │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ ├── result.ref │ │ └── threshold │ ├── 09_KP_HSE_comp │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 10_KP_HF │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 11_KP_PBE0 │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 12_KP_OXC │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ ├── kinetic_out.ref │ │ ├── result.ref │ │ ├── vhartree_out.ref │ │ ├── vpp_local_out.ref │ │ ├── vpp_nonlocal_out.ref │ │ ├── vxc_out.ref │ │ └── vxck2_nao.txt.ref │ ├── 13_NO_KP_CAMPBEH │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 51_GO_LR │ │ ├── INPUT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 52_GO_LR_PBE │ │ ├── INPUT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 53_GO_LR_HF │ │ ├── INPUT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 54_GO_ULR_HF │ │ ├── INPUT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 55_KP_LR │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── CASES_CPU.txt │ └── CMakeLists.txt ├── 09_DeePKS │ ├── 01_NO_GO_deepks_scf │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 02_NO_KP_deepks_scf │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 03_NO_GO_deepks_md │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 04_NO_KP_deepks_md │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 05_NO_GO_deepks_nscf │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ ├── chg.cube │ │ ├── deepks_projdm.dat │ │ └── result.ref │ ├── 06_NO_KP_deepks_nscf │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ ├── chg.cube │ │ ├── deepks_projdm.dat │ │ └── result.ref │ ├── 07_NO_GO_deepks_relax │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 08_NO_KP_deepks_relax │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 09_NO_GO_deepks_basic │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 10_NO_KP_deepks_basic │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 11_NO_GO_deepks_bandgap │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 12_NO_GO_deepks_bandgap_2 │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 13_NO_GO_deepks_bandgap_3 │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 14_NO_KP_deepks_bandgap │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 15_NO_KP_deepks_bandgap_2 │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 16_NO_KP_deepks_bandgap_3 │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 17_NO_GO_deepks_vdelta_1 │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 18_NO_GO_deepks_vdelta_2 │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 19_NO_KP_deepks_vdelta_1 │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 20_NO_KP_deepks_vdelta_2 │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 21_NO_GO_deepks_vdelta_r_1 │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ ├── deepks_hrdelta.csr.ref │ │ ├── deepks_hrtot.csr.ref │ │ └── result.ref │ ├── 22_NO_GO_deepks_vdelta_r_2 │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ ├── deepks_hrdelta.csr.ref │ │ ├── deepks_hrtot.csr.ref │ │ └── result.ref │ ├── 23_NO_KP_deepks_vdelta_r_1 │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ ├── deepks_hrdelta.csr.ref │ │ ├── deepks_hrtot.csr.ref │ │ └── result.ref │ ├── 24_NO_KP_deepks_vdelta_r_2 │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ ├── deepks_hrdelta.csr.ref │ │ ├── deepks_hrtot.csr.ref │ │ └── result.ref │ ├── 25_NO_GO_deepks_out_freq_elec │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 26_NO_KP_deepks_out_freq_elec │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 27_NO_GO_deepks_out_2 │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 28_NO_KP_deepks_out_2 │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 97_PW_ORB_deepks_s │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ ├── descriptor.dat.ref │ │ ├── jle.orb.ref │ │ └── result.ref │ ├── 98_PW_ORB_deepks_p │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ ├── descriptor.dat.ref │ │ ├── jle.orb.ref │ │ └── result.ref │ ├── 99_PW_ORB_deepks_d │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ ├── descriptor.dat.ref │ │ ├── jle.orb.ref │ │ └── result.ref │ ├── Autotest1.sh │ ├── CASES1 │ ├── CASES_CPU.txt │ ├── CMakeLists.txt │ ├── Model_ProjOrb │ │ ├── 2au_20Ry_jle.orb │ │ ├── 5au_100Ry_jle.orb │ │ ├── 6au_50Ry_jle.orb │ │ ├── model_Si_135.ptg │ │ └── model_lda_pbe_18.ptg │ ├── NO_GO_deepks_UT │ │ ├── E_delta_bands_ref.dat │ │ ├── E_delta_ref.dat │ │ ├── F_delta_ref.dat │ │ ├── INPUT │ │ ├── KPT │ │ ├── STRU │ │ ├── S_I_mu_alpha_ref.dat │ │ ├── descriptor_ref.dat │ │ ├── dm │ │ ├── dphialpha_x_ref.dat │ │ ├── dphialpha_y_ref.dat │ │ ├── dphialpha_z_ref.dat │ │ ├── gdmepsl_ref.dat │ │ ├── gdmx_ref.dat │ │ ├── gedm_ref.dat │ │ ├── gvepsl_ref.dat │ │ ├── gvx_ref.dat │ │ ├── iRmat_ref.dat │ │ ├── jle.orb │ │ ├── model.ptg │ │ ├── o_delta_ref.dat │ │ ├── orbpre_ref.dat │ │ ├── pdm_ref.dat │ │ ├── phialpha_r_ref.dat │ │ ├── phialpha_ref.dat │ │ ├── stress_delta_ref.dat │ │ ├── vdpre_ref.dat │ │ └── vdrpre_ref.dat │ ├── NO_KP_deepks_UT │ │ ├── E_delta_bands_ref.dat │ │ ├── E_delta_ref.dat │ │ ├── F_delta_ref.dat │ │ ├── INPUT │ │ ├── KPT │ │ ├── STRU │ │ ├── S_I_mu_alpha_ref.dat │ │ ├── descriptor_ref.dat │ │ ├── dm_0 │ │ ├── dm_1 │ │ ├── dm_2 │ │ ├── dm_3 │ │ ├── dm_4 │ │ ├── dm_5 │ │ ├── dm_6 │ │ ├── dm_7 │ │ ├── dm_8 │ │ ├── dphialpha_x_ref.dat │ │ ├── dphialpha_y_ref.dat │ │ ├── dphialpha_z_ref.dat │ │ ├── gdmepsl_ref.dat │ │ ├── gdmx_ref.dat │ │ ├── gedm_ref.dat │ │ ├── gvepsl_ref.dat │ │ ├── gvx_ref.dat │ │ ├── iRmat_ref.dat │ │ ├── jle.orb │ │ ├── model.ptg │ │ ├── o_delta_ref.dat │ │ ├── orbpre_ref.dat │ │ ├── pdm_ref.dat │ │ ├── phialpha_r_ref.dat │ │ ├── phialpha_ref.dat │ │ ├── stress_delta_ref.dat │ │ ├── vdpre_ref.dat │ │ └── vdrpre_ref.dat │ ├── check_file.cpp │ ├── clean.sh │ └── tools │ │ ├── get_sum_abs.py │ │ ├── get_sum_delta.py │ │ └── get_sum_numpy.py ├── 10_others │ ├── 01_NP_KP_sp │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 02_NP_KP_spd │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 03_Neighbors │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── log │ ├── 04_RDMFT_Si2 │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 05_Alllog_filename │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── CASES_CPU.txt │ └── CMakeLists.txt ├── 11_PW_GPU │ ├── 001_PW_BPCG_GPU │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ ├── result.ref │ │ └── threshold │ ├── 002_PW_CG_GPU │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ ├── result.ref │ │ └── threshold │ ├── 003_PW_DA_GPU │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ ├── result.ref │ │ └── threshold │ ├── 005_PW_CG_GPU_float │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ ├── result.ref │ │ └── threshold │ ├── 006_PW_get_wf_GPU │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 007_PW_OW_GPU │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── CASES_GPU.txt │ └── CMakeLists.txt ├── 12_NAO_Gamma_GPU │ ├── 001_NO_BiSeCuO_GPU │ │ ├── INPUT │ │ ├── KPT │ │ ├── STRU │ │ └── result.ref │ ├── 002_NO_H2O_GPU │ │ ├── INPUT │ │ ├── KPT │ │ ├── STRU │ │ └── result.ref │ ├── 003_NO_H2_DZP_GPU │ │ ├── INPUT │ │ ├── KPT │ │ ├── STRU │ │ └── result.ref │ ├── 004_NO_H2_DZP_S2_GPU │ │ ├── INPUT │ │ ├── KPT │ │ ├── STRU │ │ └── result.ref │ ├── 005_NO_H2_SZ_GPU │ │ ├── INPUT │ │ ├── KPT │ │ ├── STRU │ │ └── result.ref │ ├── 006_NO_H2_SZ_S2_GPU │ │ ├── INPUT │ │ ├── KPT │ │ ├── STRU │ │ └── result.ref │ ├── 007_NO_H_DZP_GPU │ │ ├── INPUT │ │ ├── KPT │ │ ├── STRU │ │ └── result.ref │ ├── 008_NO_H_DZP_S2_GPU │ │ ├── INPUT │ │ ├── KPT │ │ ├── STRU │ │ └── result.ref │ ├── 009_NO_Si2_DZP_GPU │ │ ├── INPUT │ │ ├── KPT │ │ ├── STRU │ │ └── result.ref │ ├── 010_NO_Si2_DZP_NEQ_GPU │ │ ├── INPUT │ │ ├── KPT │ │ ├── STRU │ │ └── result.ref │ ├── 011_NO_Si2_DZP_NEQ_S2_GPU │ │ ├── INPUT │ │ ├── KPT │ │ ├── STRU │ │ └── result.ref │ ├── 012_NO_Si2_DZP_S2_GPU │ │ ├── INPUT │ │ ├── KPT │ │ ├── STRU │ │ └── result.ref │ ├── 013_NO_Si2_TZDP_GPU │ │ ├── INPUT │ │ ├── KPT │ │ ├── STRU │ │ └── result.ref │ ├── 014_NO_Si2_TZDP_NEQ_GPU │ │ ├── INPUT │ │ ├── KPT │ │ ├── STRU │ │ └── result.ref │ ├── 015_NO_Si2_TZDP_NEQ_S2_GPU │ │ ├── INPUT │ │ ├── KPT │ │ ├── STRU │ │ └── result.ref │ ├── 016_NO_Si2_TZDP_S2_GPU │ │ ├── INPUT │ │ ├── KPT │ │ ├── STRU │ │ └── result.ref │ ├── CASES_GPU.txt │ └── CMakeLists.txt ├── 13_NAO_multik_GPU │ ├── 001_NO_KP_BiSeCuO_GPU │ │ ├── INPUT │ │ ├── KPT │ │ ├── STRU │ │ └── result.ref │ ├── 002_NO_KP_Si2_DZP_NEQ_S2_GPU │ │ ├── INPUT │ │ ├── KPT │ │ ├── STRU │ │ └── result.ref │ ├── 003_NO_KP_Si2_TZDP_S2_GPU │ │ ├── INPUT │ │ ├── KPT │ │ ├── STRU │ │ └── result.ref │ ├── CASES_GPU.txt │ └── CMakeLists.txt ├── 15_rtTDDFT_GPU │ ├── 01_NO_KP_ocp_TDDFT_GPU │ │ ├── INPUT │ │ ├── KPT │ │ ├── STRU │ │ └── result.ref │ ├── 02_NO_CH_OW_TDDFT_GPU │ │ ├── INPUT │ │ ├── KPT │ │ ├── STRU │ │ ├── result.ref │ │ └── wfk1g3_nao_mod.txt.ref │ ├── 03_NO_CO_TDDFT_GPU │ │ ├── INPUT │ │ ├── KPT │ │ ├── STRU │ │ ├── result.ref │ │ └── threshold │ ├── 04_NO_CO_ocp_TDDFT_GPU │ │ ├── INPUT │ │ ├── KPT │ │ ├── STRU │ │ ├── result.ref │ │ └── threshold │ ├── 05_NO_cur_TDDFT_GPU │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ ├── refcurrent_total.txt │ │ └── result.ref │ ├── 06_NO_dir_TDDFT_GPU │ │ ├── INPUT │ │ ├── KPT │ │ ├── STRU │ │ └── result.ref │ ├── 07_NO_EDM_TDDFT_GPU │ │ ├── INPUT │ │ ├── KPT │ │ ├── STRU │ │ └── result.ref │ ├── 09_NO_HEAV_TDDFT_GPU │ │ ├── INPUT │ │ ├── KPT │ │ ├── STRU │ │ └── result.ref │ ├── 10_NO_HHG_TDDFT_GPU │ │ ├── INPUT │ │ ├── KPT │ │ ├── STRU │ │ └── result.ref │ ├── 11_NO_O3_TDDFT_GPU │ │ ├── INPUT │ │ ├── KPT │ │ ├── STRU │ │ └── result.ref │ ├── 12_NO_re_TDDFT_GPU │ │ ├── INPUT │ │ ├── KPT │ │ ├── STRU │ │ ├── restart │ │ │ ├── Restart_md.txt │ │ │ ├── Restart_td.txt │ │ │ ├── STRU_MD_5 │ │ │ ├── WFC │ │ │ │ └── wfk1g6_nao.txt │ │ │ └── kpoints │ │ └── result.ref │ ├── 14_NO_TRAP_TDDFT_GPU │ │ ├── INPUT │ │ ├── KPT │ │ ├── STRU │ │ └── result.ref │ ├── 15_NO_TRI_TDDFT_GPU │ │ ├── INPUT │ │ ├── KPT │ │ ├── STRU │ │ └── result.ref │ ├── 16_NO_vel_TDDFT_GPU │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ ├── refcurrent_total.txt │ │ └── result.ref │ ├── 17_NO_vel_TDDFT_GPU │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ ├── refcurrent_total.txt │ │ └── result.ref │ ├── 18_NO_hyb_TDDFT_GPU │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ ├── refcurrent_total.txt │ │ └── result.ref │ ├── CASES_GPU.txt │ └── CMakeLists.txt ├── 16_SDFT_GPU │ ├── 186_PW_KG_100_GPU │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ ├── refOnsager.txt │ │ └── result.ref │ ├── 186_PW_SKG_MALL_GPU │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ ├── refOnsager.txt │ │ └── result.ref │ ├── 187_PW_MD_SDFT_ALL_GPU │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ ├── result.ref │ │ └── threshold │ ├── 187_PW_SDFT_ALL_GPU │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 187_PW_SDFT_MALL_BPCG_GPU │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── 187_PW_SDFT_MALL_GPU │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ └── result.ref │ ├── CASES_GPU.txt │ └── CMakeLists.txt ├── CMakeLists.txt ├── PP_ORB │ ├── 1_H_gga_100Ry_7au_2s1p.orb │ ├── 58_Ce.UPF │ ├── 8_O_gga_100Ry_7au_2s2p1d.orb │ ├── Al-SCAN.pb │ ├── Al.PD04.PBE.UPF │ ├── Al.pbe-rrkj.UPF │ ├── Al.pz-vbc.UPF │ ├── Al_ONCV_PBE-1.0.upf │ ├── Al_ONCV_PBE_sr.upf │ ├── Al_gga_10au_100Ry_3s3p2d.orb │ ├── Al_gga_8au_100Ry_4s4p1d.orb │ ├── As_ONCV_PBE-1.0.upf │ ├── As_ONCV_PBE-1.1.upf │ ├── As_ONCV_PBE_FR-1.1.upf │ ├── As_dojo.orb │ ├── As_dojo.upf │ ├── As_dojo_6au.orb │ ├── As_dojo_nsoc.upf │ ├── As_dojo_soc.upf │ ├── As_gga_8au_100Ry_2s2p1d.orb │ ├── As_gga_8au_60Ry_2s2p1d.orb │ ├── Be_ONCV_PBE-1.0.upf │ ├── Be_gga_8au_60Ry_4s1p.orb │ ├── Bi_ONCV_PBE-1.0.upf │ ├── Bi_gga_9au_100Ry_2s2p2d.orb │ ├── C.LDA.UPF │ ├── C.SG15.PBE.UPF │ ├── C.pz-vbc.UPF │ ├── C_ONCV_PBE-1.0.upf │ ├── C_SG15_PBE.orb │ ├── C_gga_8au_100Ry_1s1p.orb │ ├── C_gga_8au_100Ry_2s2p1d.orb │ ├── C_lda_8.0au_100Ry_2s2p1d.orb │ ├── Ce_gga_8au_80Ry_4s2p2d2f.Orb │ ├── Cl.pbe-nl-rrkjus_psl.1.0.0.UPF │ ├── Cs_ONCV_PBE_FR-1.0.upf │ ├── Cs_gga_10au_100Ry_4s2p1d.orb │ ├── Cu.LDA.UPF │ ├── Cu_ONCV_PBE-1.0.upf │ ├── Cu_gga_9au_100Ry_4s2p2d1f.orb │ ├── Cu_lda_7.0au_100Ry_2s2p2d │ ├── F_ONCV_PBE-1.0.upf │ ├── F_ONCV_PBE-1.2.upf │ ├── F_gga_7au_100Ry_2s2p1d.orb │ ├── F_pbe_50.sep │ ├── Fe.Rappe.PBE.UPF │ ├── Fe.pbe-nd-rrkjus.UPF │ ├── Fe.upf │ ├── Fe_ONCV_PBE-1.0.upf │ ├── Fe_gga_10au_100Ry_4s2p2d1f.orb │ ├── Fe_gga_6au_100Ry_2s1p1d.orb │ ├── Fe_gga_6au_100Ry_4s2p2d1f.orb │ ├── Fe_gga_9au_100Ry_4s2p2d1f.orb │ ├── Ga_ONCV_PBE-1.0.upf │ ├── Ga_ONCV_PBE-soc-1.0.upf │ ├── Ga_ONCV_PBE_FR-1.0.upf.txt │ ├── Ga_dojo.orb │ ├── Ga_dojo.upf │ ├── Ga_dojo_6au.orb │ ├── Ga_dojo_nsoc.upf │ ├── Ga_dojo_soc.upf │ ├── Ga_gga_9au_60Ry_2s2p2d.orb │ ├── Ge_ONCV_PBE-1.0.upf │ ├── Ge_gga_8au_100Ry_2s2p2d.orb │ ├── H.LDA.UPF │ ├── H.SG15.PBE.UPF │ ├── H.pz-vbc.UPF │ ├── H_ONCV_PBE-1.0.upf │ ├── H_ONCV_PBE-1.2.upf │ ├── H_ONCV_PBE2PZ-1.0.upf │ ├── H_ONCV_PBE_FR-1.0.upf │ ├── H_SG15_PBE.orb │ ├── H_gga_6au_60Ry_1s.orb │ ├── H_gga_6au_60Ry_2s1p.orb │ ├── H_gga_8au_100Ry_1s.orb │ ├── H_gga_8au_100Ry_2s1p.orb │ ├── H_gga_8au_60Ry_2s1p.orb │ ├── H_lda_8.0au_100Ry_2s1p.orb │ ├── He_ONCV_PBE-1.0.upf │ ├── I_ONCV_PBE_FR-1.1.upf │ ├── I_gga_7au_100Ry_2s2p2d1f.orb │ ├── Li-s.PD04.PBE.UPF │ ├── Li_ONCV_PBE-1.2.upf │ ├── Mg.pz-n-vbc.UPF │ ├── Mg_ONCV_PBE-1.0.upf │ ├── Mg_gga_8au_100Ry_4s2p1d.orb │ ├── Mo_ONCV_PBE-1.0.upf │ ├── N.PBE.UPF │ ├── N_ONCV_PBE-1.0.upf │ ├── N_pbe_6.0au_50Ry_2s2p1d │ ├── Na.pbe-spn-rrkjus_psl.0.2.UPF │ ├── Ni_ONCV_PBE-1.0.upf │ ├── Ni_gga_9au_100Ry_4s2p2d1f.orb │ ├── O.LDA.100.UPF │ ├── O.LDA.UPF │ ├── O.pz-mt.UPF │ ├── O_ONCV_PBE-1.0.upf │ ├── O_ONCV_PBE-1.2.upf │ ├── O_ONCV_PBE2PZ-1.0.upf │ ├── O_ONCV_PBE_FR-1.0.upf │ ├── O_gga_10au_100Ry_2s2p1d.orb │ ├── O_gga_6au_60Ry_1s1p.orb │ ├── O_gga_6au_60Ry_2s2p1d.orb │ ├── O_gga_7au_100Ry_2s2p1d.orb │ ├── O_gga_7au_60Ry_2s2p1d.orb │ ├── O_gga_8au_100Ry_2s2p1d.orb │ ├── O_lda_7.0au_50Ry_2s2p1d │ ├── O_lda_8.0au_100Ry_2s2p1d.orb │ ├── PROJECT-Eu.UPF.upf │ ├── Pb_ONCV_PBE-1.0.upf │ ├── Pb_ONCV_PBE_FR-1.0.upf │ ├── Pb_gga_10au_100Ry_2s2p2d.orb │ ├── Pb_gga_7au_100Ry_2s2p2d1f.orb │ ├── Pt_ONCV_PBE-1.0.upf │ ├── Rh-sp.PD04.PBE.UPF │ ├── S_ONCV_PBE-1.0.upf │ ├── Se_ONCV_PBE-1.0.upf │ ├── Se_gga_8au_100Ry_2s2p1d.orb │ ├── Si.pz-n-nc.UPF │ ├── Si.pz-vbc.UPF │ ├── Si_ONCV_PBE-1.0.upf │ ├── Si_ONCV_PBE-1.2.upf │ ├── Si_ONCV_PBE_FR-1.1.upf │ ├── Si_dojo_6au.orb │ ├── Si_dojo_6au_sz.orb │ ├── Si_dojo_nsoc.upf │ ├── Si_dojo_soc.upf │ ├── Si_gga_6au_100Ry_2s2p1d.orb │ ├── Si_gga_8au_100Ry_2s2p1d.orb │ ├── Si_gga_8au_100Ry_3s3p2d.orb │ ├── Si_gga_8au_60Ry_2s2p1d.orb │ ├── Si_lda_8.0au_50Ry_2s2p1d │ ├── Sn.pz-bhs.UPF │ ├── Sn_ONCV_PBE-1.0.upf │ ├── Sn_dojo_6au.orb │ ├── Sn_dojo_nsoc.upf │ ├── Sn_pbe_9.0au_100Ry_2s2p2d │ ├── Sn_pz-bhs_8.0au_16Ry_2s2p1d │ ├── Te_ONCV_PBE-1.0.upf │ ├── Te_dojo_6au.orb │ ├── Te_dojo_nsoc.upf │ ├── Te_pbe_9.0au_100Ry_2s2p2d │ ├── Ti_ONCV_PBE-1.0.upf │ ├── Ti_gga_10au_100Ry_4s2p2d1f.orb │ ├── Ti_gga_8au_100Ry_4s2p2d1f.orb │ ├── Zn.LDA.UPF │ ├── Zn_lda_8.0au_120Ry_2s2p2d │ ├── ag_lps.cpi │ ├── al.gga.psp │ ├── al.lda.lps │ ├── al_lps.cpi │ ├── cp2k_Si_7au_100Ry_2s2p1d.orb │ ├── cp2k_gen_gth_pbe_si.upf │ ├── fe_pbe_v1.5.uspp.F.UPF │ ├── mg.lda.lps │ ├── nep_hfo2.txt │ ├── orb_N.dat │ ├── orb_Si.dat │ ├── si.lda.lps │ └── vwr.Si ├── README ├── integrate │ ├── Autotest.sh │ ├── CASES_CPU.txt │ ├── CASES_GPU.txt │ ├── CMakeLists.txt │ ├── README.md │ ├── Single_job.sh │ ├── check_file.cpp │ ├── clean.sh │ ├── general_info │ └── tools │ │ ├── CompareFile.py │ │ ├── catch_deepks_properties.sh │ │ ├── catch_properties.sh │ │ ├── run_check.sh │ │ └── sum_cube.cpp ├── libxc │ ├── Si_gammapoint_nspin1 │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ ├── Si.SCAN.UPF │ │ ├── jd │ │ ├── log │ │ └── result.ref │ ├── Si_gammapoint_nspin2 │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ ├── Si.SCAN.UPF │ │ ├── jd │ │ ├── log │ │ └── result.ref │ ├── Si_ksampling_nspin1 │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ ├── Si.SCAN.UPF │ │ ├── jd │ │ ├── log │ │ └── result.ref │ └── Si_ksampling_nspin2 │ │ ├── INPUT │ │ ├── KPT │ │ ├── README │ │ ├── STRU │ │ ├── Si.SCAN.UPF │ │ ├── jd │ │ ├── log │ │ └── result.ref └── performance │ ├── P000_si16_pw │ ├── INPUT │ ├── KPT │ ├── STRU │ └── result.ref │ ├── P001_si32_pw │ ├── INPUT │ ├── KPT │ ├── STRU │ └── result.ref │ ├── P002_si64_pw │ ├── INPUT │ ├── KPT │ ├── STRU │ └── result.ref │ ├── P003_si128_pw │ ├── INPUT │ ├── KPT │ ├── STRU │ └── result.ref │ ├── P004_cu4_pw │ ├── INPUT │ ├── KPT │ ├── STRU │ └── result.ref │ ├── P005_Bi2Se2Cu2O2_pw │ ├── INPUT │ ├── KPT │ ├── STRU │ └── result.ref │ ├── P006_Ge4As8_pw │ ├── INPUT │ ├── KPT │ ├── STRU │ └── result.ref │ ├── P007_H2O_pw │ ├── INPUT │ ├── KPT │ ├── STRU │ └── result.ref │ ├── P008_C2H6O_pw │ ├── INPUT │ ├── KPT │ ├── STRU │ └── result.ref │ ├── P009_32H2O_pw │ ├── INPUT │ ├── KPT │ ├── STRU │ └── result.ref │ ├── P010_si2_pw │ ├── INPUT │ ├── KPT │ ├── STRU │ └── result.ref │ ├── P100_si16_lcao │ ├── INPUT │ ├── KPT │ ├── STRU │ └── result.ref │ ├── P101_si32_lcao │ ├── INPUT │ ├── KPT │ ├── STRU │ └── result.ref │ ├── P102_si64_lcao │ ├── INPUT │ ├── KPT │ ├── STRU │ └── result.ref │ ├── P103_si128_lcao │ ├── INPUT │ ├── KPT │ ├── STRU │ └── result.ref │ ├── P104_si256_lcao │ ├── INPUT │ ├── KPT │ ├── STRU │ └── result.ref │ ├── P105_si512_lcao │ ├── INPUT │ ├── KPT │ ├── STRU │ └── result.ref │ ├── P106_Cu4_lcao │ ├── INPUT │ ├── KPT │ ├── STRU │ └── result.ref │ ├── P107_Bi2Se2Cu2O2_lcao │ ├── INPUT │ ├── KPT │ ├── STRU │ └── result.ref │ ├── P108_Ge4As8_lcao │ ├── INPUT │ ├── KPT │ ├── STRU │ └── result.ref │ ├── P109_H2O_lcao │ ├── INPUT │ ├── KPT │ ├── STRU │ └── result.ref │ ├── P110_C2H6O_lcao │ ├── INPUT │ ├── KPT │ ├── STRU │ └── result.ref │ ├── P111_si32_lcaogo │ ├── INPUT │ ├── KPT │ ├── STRU │ └── result.ref │ ├── README │ ├── allcase │ ├── catch_properties.sh │ ├── clean.sh │ ├── run.sh │ ├── sumdat.py │ └── version ├── toolchain ├── README.md ├── build_abacus_aocc-aocl.sh ├── build_abacus_gcc-aocl.sh ├── build_abacus_gnu.sh ├── build_abacus_intel.sh ├── install_abacus_toolchain.sh ├── install_abacus_toolchain_new.sh ├── pre_set.sh ├── root_requirements │ ├── README │ ├── install_requirements.sh │ ├── install_requirements_fedora.sh │ └── install_requirements_ubuntu.sh ├── scripts │ ├── VERSION │ ├── common_vars.sh │ ├── get_openblas_arch.sh │ ├── lib │ │ ├── config_manager.sh │ │ ├── config_validator.sh │ │ ├── error_handler.sh │ │ ├── package_manager.sh │ │ ├── user_interface.sh │ │ ├── version_helper.sh │ │ └── version_loader.sh │ ├── package_versions.sh │ ├── parse_if.py │ ├── patches │ │ └── 6190.patch │ ├── signal_trap.sh │ ├── stage0 │ │ ├── install_amd.sh │ │ ├── install_cmake.sh │ │ ├── install_gcc.sh │ │ ├── install_intel.sh │ │ ├── install_stage0.sh │ │ └── setup_buildtools.sh │ ├── stage1 │ │ ├── install_intelmpi.sh │ │ ├── install_mpich.sh │ │ ├── install_openmpi.sh │ │ └── install_stage1.sh │ ├── stage2 │ │ ├── install_aocl.sh │ │ ├── install_mathlibs.sh │ │ ├── install_mkl.sh │ │ ├── install_openblas.sh │ │ └── install_stage2.sh │ ├── stage3 │ │ ├── install_elpa.sh │ │ ├── install_fftw.sh │ │ ├── install_libxc.sh │ │ ├── install_scalapack.sh │ │ └── install_stage3.sh │ ├── stage4 │ │ ├── install_cereal.sh │ │ ├── install_libcomm.sh │ │ ├── install_libnpy.sh │ │ ├── install_libri.sh │ │ ├── install_libtorch.sh │ │ ├── install_nep.sh │ │ ├── install_rapidjson.sh │ │ └── install_stage4.sh │ └── tool_kit.sh ├── toolchain_aocc-aocl.sh ├── toolchain_gcc-aocl.sh ├── toolchain_gnu.sh └── toolchain_intel.sh └── tools ├── README.md ├── SIAB ├── DIS.txt ├── Generate_Orbital_AllInOne.sh ├── PyTorchGradient │ ├── example_opt_abfs_bash │ │ ├── __init__.py │ │ ├── exx.py │ │ ├── opt_orb.py │ │ ├── read_stru.py │ │ ├── set_dimer.py │ │ └── utils.py │ ├── example_opt_lcao_bash │ │ ├── ORBITAL_INPUT │ │ ├── dis.py │ │ ├── generate_orbital_mixstru.sh │ │ ├── info.json │ │ ├── info_linpz.json │ │ ├── opt_orb.py │ │ ├── opt_orb │ │ │ ├── C.dat │ │ │ ├── ORBITAL_14U.dat │ │ │ ├── ORBITAL_PLOTU.dat │ │ │ ├── ORBITAL_RESULTS.txt │ │ │ ├── Spillage.dat │ │ │ ├── input.json │ │ │ ├── job.log │ │ │ ├── running_stdout.log │ │ │ └── sub.sh │ │ ├── pre_run.sh │ │ ├── print_file.py │ │ ├── read_info.py │ │ └── utils.py │ └── source │ │ ├── IO │ │ ├── __init__.py │ │ ├── func_C.py │ │ ├── print_QSV.py │ │ ├── print_orbital.py │ │ ├── read_QSV.py │ │ └── read_json.py │ │ ├── __init__.py │ │ ├── inverse.py │ │ ├── main.py │ │ ├── opt_orbital.py │ │ ├── opt_orbital.py_real │ │ ├── orbital.py │ │ ├── pf.py │ │ ├── torch_complex.py │ │ ├── unittest_inverse.py │ │ └── util.py ├── README.md ├── SimulatedAnnealing │ ├── example_N │ │ ├── N_ONCV_PBE-1.0.upf │ │ ├── ORBITAL_INPUT │ │ ├── README │ │ └── run_history.log │ └── source │ │ ├── ChangeLog │ │ ├── Makefile │ │ ├── README.md │ │ ├── src_parallel │ │ ├── parallel_common.cpp │ │ ├── parallel_common.h │ │ ├── parallel_global.cpp │ │ ├── parallel_global.h │ │ ├── parallel_kpoints.cpp │ │ ├── parallel_kpoints.h │ │ ├── parallel_reduce.cpp │ │ └── parallel_reduce.h │ │ ├── src_pw │ │ ├── bessel_basis.cpp │ │ ├── bessel_basis.h │ │ ├── heapsort.cpp │ │ ├── heapsort.h │ │ ├── memory_calculation.cpp │ │ ├── memory_calculation.h │ │ ├── numerical_basis.cpp │ │ ├── numerical_basis.h │ │ ├── pw_basis.cpp │ │ ├── pw_basis.h │ │ ├── pw_complement.cpp │ │ ├── pw_complement.h │ │ ├── ylm_real.cpp │ │ └── ylm_real.h │ │ ├── src_spillage │ │ ├── Calculate_C4.cpp │ │ ├── Calculate_C4.h │ │ ├── Coefficients.cpp │ │ ├── Coefficients.h │ │ ├── Inverse_Matrix_S.cpp │ │ ├── Inverse_Matrix_S.h │ │ ├── Inverse_Matrix_S_inline.h │ │ ├── Metropolis.cpp │ │ ├── Metropolis.h │ │ ├── Metropolis_2.cpp │ │ ├── Metropolis_Info.h │ │ ├── MultiZeta.cpp │ │ ├── MultiZeta.h │ │ ├── Orthogonal.cpp │ │ ├── Orthogonal.h │ │ ├── Out_Orbital.cpp │ │ ├── Out_Orbital.h │ │ ├── Plot_Psi.cpp │ │ ├── Plot_Psi.h │ │ ├── Psi_Second.cpp │ │ ├── Psi_Second.h │ │ ├── ReadData.cpp │ │ ├── ReadData.h │ │ ├── Simulated_Annealing_Orbital.h │ │ ├── SpillageStep.cpp │ │ ├── SpillageStep.h │ │ ├── SpillageValue.cpp │ │ ├── SpillageValue.h │ │ ├── Step_Data.cpp │ │ ├── Step_Data.h │ │ ├── Type_Information.cpp │ │ ├── Type_Information.h │ │ ├── common.cpp │ │ ├── common.h │ │ ├── main.cpp │ │ ├── read_INPUT.cpp │ │ ├── read_INPUT.h │ │ ├── tools.cpp │ │ └── tools.h │ │ ├── src_tools │ │ ├── Gram_Schmidt_Orth.h │ │ ├── Gram_Schmidt_Orth_bak.cpp │ │ ├── Gram_Schmidt_Orth_bak.h │ │ ├── Random.h │ │ ├── Simulated_Annealing.cpp │ │ ├── Simulated_Annealing.h │ │ ├── complexarray.cpp │ │ ├── complexarray.h │ │ ├── complexmatrix.cpp │ │ ├── complexmatrix.h │ │ ├── complexmatrix_inline.h │ │ ├── intarray.cpp │ │ ├── intarray.h │ │ ├── inverse_matrix.cpp │ │ ├── inverse_matrix.h │ │ ├── inverse_matrix_iterate.cpp │ │ ├── inverse_matrix_iterate.h │ │ ├── inverse_matrix_iterate_bak.cpp │ │ ├── inverse_matrix_iterate_inline.h │ │ ├── inverse_matrix_perturbe.cpp │ │ ├── inverse_matrix_perturbe.h │ │ ├── lapack_connector.h │ │ ├── mathzone.cpp │ │ ├── mathzone.h │ │ ├── matrix.cpp │ │ ├── matrix.h │ │ ├── matrix3.cpp │ │ ├── matrix3.h │ │ ├── realarray.cpp │ │ ├── realarray.h │ │ ├── timer.cpp │ │ ├── timer.h │ │ └── vector3.h │ │ ├── src_unittest │ │ └── src_tools │ │ │ ├── common_test.h │ │ │ ├── inverse_matrix_iterate_unittest.h │ │ │ ├── inverse_matrix_perturbe_unittest.h │ │ │ ├── inverse_matrix_unittest.h │ │ │ └── matrix_multiply.h │ │ ├── tests_p │ │ ├── INPUT │ │ ├── node_openmpi │ │ └── p.sh │ │ └── tests_s │ │ ├── H-6-0.6.15.dat │ │ ├── INPUT │ │ └── s.sh ├── example1_Si_SA │ └── ORBITAL_INPUT_DZP ├── example2_Si_PTG │ ├── ORBITAL_INPUT_DZP │ └── ORBITAL_INPUT_TZDP └── example3_Si_PTG_dpsi │ ├── ORBITAL_INPUT_DZP │ └── ORBITAL_INPUT_TZDP ├── average_pot ├── README └── aveElecStatPot.py ├── generate_orbital.sh ├── molden ├── molden.py └── water │ ├── INPUT │ ├── KPT │ └── STRU ├── opt_abfs_bash ├── __init__.py ├── exx.py ├── opt_orb.py ├── read_stru.py ├── set_dimer.py └── utils.py ├── opt_lcao_bash ├── dis.py ├── opt_orb.py ├── print_file.py ├── read_info.py └── utils.py ├── opt_orb_pytorch ├── IO │ ├── __init__.py │ ├── func_C.py │ ├── print_QSV.py │ ├── print_orbital.py │ ├── read_QSV.py │ └── read_json.py ├── __init__.py ├── inverse.py ├── main.py ├── opt_orbital.py ├── opt_orbital.py_real ├── orbital.py ├── pf.py ├── torch_complex.py ├── unittest_inverse.py └── util.py ├── opt_orb_pytorch_dpsi ├── IO │ ├── cal_weight.py │ ├── change_info.py │ ├── func_C.py │ ├── print_QSV.py │ ├── print_orbital.py │ ├── read_QSV.py │ ├── read_istate.py │ └── read_json.py ├── main.py ├── opt_orbital.py ├── orbital.py ├── torch_complex_bak.py └── util.py ├── plot-tools ├── README.md ├── abacus_plot │ ├── __init__.py │ ├── band.py │ ├── dos.py │ ├── main.py │ └── utils.py ├── cube_manipulator.py ├── examples │ └── Si │ │ ├── KLINES │ │ ├── PBAND1_FIG │ │ └── atom_index-1 │ │ │ ├── atom_index-1-$p_x$.pdf │ │ │ └── atom_index-1-$p_y$.pdf │ │ ├── PBANDS_1 │ │ ├── PDOS │ │ ├── README │ │ ├── config.json │ │ └── pdos.png └── setup.py ├── qo ├── README.md ├── examples │ ├── INPUT │ ├── KPT │ ├── STRU │ └── reference │ │ ├── band │ │ ├── INPUT │ │ ├── KPT │ │ └── STRU │ │ └── scf │ │ ├── INPUT │ │ ├── KPT │ │ └── STRU └── postprocess.py ├── rt-tddft-tools ├── dipole.py ├── examples │ ├── Absorpation-N2 │ │ ├── ABACUS-INPUT │ │ ├── ABACUS-STRU │ │ ├── Abs_plot.py │ │ ├── N_ONCV_PBE-1.0.upf │ │ ├── N_gga_10au_100Ry_2s2p1d.orb │ │ ├── dipole_s1.txt │ │ ├── efield_0.txt │ │ ├── efield_1.txt │ │ └── out_spectra.dat │ └── ground-state-projection-Si 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-------------------------------------------------------------------------------- /tests/03_NAO_multik/13_NO_KP_NC/README: -------------------------------------------------------------------------------- 1 | Test non-collinear Fe in LCAO basis with multiple k points. 2 | -------------------------------------------------------------------------------- /tests/03_NAO_multik/14_NO_KP_NC/README: -------------------------------------------------------------------------------- 1 | Non-collinear Fe Anti-ferromagnetic (LCAO basis with SG15 pseudopotential) 2 | -------------------------------------------------------------------------------- /tests/03_NAO_multik/15_NO_KP_OB/README: -------------------------------------------------------------------------------- 1 | nscf calculations, output bands 2 | -------------------------------------------------------------------------------- /tests/03_NAO_multik/16_NO_KP_OD/README: -------------------------------------------------------------------------------- 1 | nscf calculations and output DOS 2 | -------------------------------------------------------------------------------- /tests/03_NAO_multik/19_NO_KP_OH_nscf/README: -------------------------------------------------------------------------------- 1 | output HR, TR, rR files with nscf calculation 2 | -------------------------------------------------------------------------------- /tests/03_NAO_multik/23_NO_KP_OK/README: -------------------------------------------------------------------------------- 1 | Output kinectic energy density using SCAN functional 2 | -------------------------------------------------------------------------------- /tests/03_NAO_multik/24_NO_KP_RE/README: -------------------------------------------------------------------------------- 1 | multiple k points and do relaxation 2 | -------------------------------------------------------------------------------- /tests/03_NAO_multik/25_NO_KP_CR/README: -------------------------------------------------------------------------------- 1 | cell relxation with multiple k-points 2 | -------------------------------------------------------------------------------- /tests/03_NAO_multik/26_NO_KP_RE_MB/README: -------------------------------------------------------------------------------- 1 | Test the BFGS method with diamond Si, symmetry=on in LCAO basis 2 | -------------------------------------------------------------------------------- /tests/03_NAO_multik/30_NO_KP_S2_eminus/README: -------------------------------------------------------------------------------- 1 | test fcc Al with one subtracted electron, nspin=2, symmetry=on 2 | -------------------------------------------------------------------------------- /tests/03_NAO_multik/33_NO_KP_OW/README: -------------------------------------------------------------------------------- 1 | test out_wfc_lcao > 0 2 | -------------------------------------------------------------------------------- /tests/03_NAO_multik/34_NO_KP_MU/README: -------------------------------------------------------------------------------- 1 | Mulliken analysis multi-k 2 | -------------------------------------------------------------------------------- /tests/03_NAO_multik/35_NO_KP_MU_nscf/README: -------------------------------------------------------------------------------- 1 | Mulliken analysis multi-k nscf 2 | -------------------------------------------------------------------------------- /tests/03_NAO_multik/37_NO_KP_restart/README: -------------------------------------------------------------------------------- 1 | restart from charge in LCAO calculation 2 | -------------------------------------------------------------------------------- /tests/03_NAO_multik/38_NO_OP3/README: -------------------------------------------------------------------------------- 1 | test out_pot with LCAO basis, symmetry=on 2 | -------------------------------------------------------------------------------- /tests/03_NAO_multik/39_NO_OP_nscf/README: -------------------------------------------------------------------------------- 1 | test out_pot with LCAO basis, symmetry=on in nscf 2 | -------------------------------------------------------------------------------- /tests/03_NAO_multik/40_NO_ELF/README: -------------------------------------------------------------------------------- 1 | test out_elf with LCAO basis, symmetry=on 2 | -------------------------------------------------------------------------------- /tests/03_NAO_multik/41_NO_KP_MSST/README: -------------------------------------------------------------------------------- 1 | This test for MD-MSST of Si2 crystal, 2 step 2 | -------------------------------------------------------------------------------- /tests/03_NAO_multik/42_NO_KP_MSST2/README: -------------------------------------------------------------------------------- 1 | This test for MD-MSST level=2 of Si2 crystal, 2 step 2 | -------------------------------------------------------------------------------- /tests/03_NAO_multik/43_NO_KP_NVT/README: -------------------------------------------------------------------------------- 1 | This test for MD-NVT-NHC of Si2 crystal, 2 step 2 | -------------------------------------------------------------------------------- /tests/03_NAO_multik/46_NO_0ATOM/README: -------------------------------------------------------------------------------- 1 | test calculation when atom number is zero with LCAO. 2 | -------------------------------------------------------------------------------- /tests/03_NAO_multik/47_NO_KP_SO_OD/README: -------------------------------------------------------------------------------- 1 | Func:LCAO/SOC(lspinorb=1); Sys:AsGa; Ref:energy 2 | -------------------------------------------------------------------------------- /tests/03_NAO_multik/48_NO_KP_symm/README: -------------------------------------------------------------------------------- 1 | To test the symmetry analysis -------------------------------------------------------------------------------- /tests/03_NAO_multik/49_NO_KP_CR_VDW3ABC/README: -------------------------------------------------------------------------------- 1 | VDWd3 three body effect on, LCAO base 2 | -------------------------------------------------------------------------------- /tests/03_NAO_multik/50_NO_KP_CR_VDW3BJ/README: -------------------------------------------------------------------------------- 1 | test for SnTe system , VDWd3_bj effect on, LCAO base 2 | -------------------------------------------------------------------------------- /tests/03_NAO_multik/51_NO_KP_CR_VDW2/README: -------------------------------------------------------------------------------- 1 | test for SnTe system , VDWd2 effect on, LCAO base 2 | -------------------------------------------------------------------------------- /tests/03_NAO_multik/52_NO_KP_CR_VDW3/README: -------------------------------------------------------------------------------- 1 | test for SnTe system , VDWd3 effect on, LCAO base 2 | -------------------------------------------------------------------------------- /tests/03_NAO_multik/53_NO_PK_URAMP/README: -------------------------------------------------------------------------------- 1 | DFTU + U-Ramping + NSPIN2 AFM, Fe2O2, multi-k case 2 | -------------------------------------------------------------------------------- /tests/03_NAO_multik/54_NO_PK_PU/README: -------------------------------------------------------------------------------- 1 | DFTU + NSPIN2, Fe2O2, multi-k case 2 | -------------------------------------------------------------------------------- /tests/03_NAO_multik/55_NO_PK_PU_S1/README: -------------------------------------------------------------------------------- 1 | DFTU + NSPIN1, Fe2O2, multi-k case 2 | -------------------------------------------------------------------------------- /tests/03_NAO_multik/56_NO_PK_PU_SO/README: -------------------------------------------------------------------------------- 1 | DFTU + NSPIN2, Fe2O2, multi-k case 2 | -------------------------------------------------------------------------------- /tests/03_NAO_multik/57_NO_MD_1O/README: -------------------------------------------------------------------------------- 1 | test first-order charge extrapolation in MD, 2 STEPs, LCAO basis 2 | -------------------------------------------------------------------------------- /tests/03_NAO_multik/58_NO_MD_2O/README: -------------------------------------------------------------------------------- 1 | test second-order charge extrapolation in MD, 3 STEPs, LCAO basis 2 | -------------------------------------------------------------------------------- /tests/04_FF/01_LJ_Anderson/README: -------------------------------------------------------------------------------- 1 | This test for MD NVT Anderson, 5 step 2 | -------------------------------------------------------------------------------- /tests/04_FF/02_LJ_Berendsen/README: -------------------------------------------------------------------------------- 1 | This test for MD NVT Berendsen, 5 step 2 | -------------------------------------------------------------------------------- /tests/04_FF/03_LJ_FIRE/README: -------------------------------------------------------------------------------- 1 | This test for FIRE relax method, 5 step 2 | -------------------------------------------------------------------------------- /tests/04_FF/03_LJ_FIRE/STRU: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/deepmodeling/abacus-develop/HEAD/tests/04_FF/03_LJ_FIRE/STRU -------------------------------------------------------------------------------- /tests/04_FF/04_LJ_Langevin/README: -------------------------------------------------------------------------------- 1 | This test for MD NVT Langevin, 5 step 2 | -------------------------------------------------------------------------------- /tests/04_FF/05_LJ_MSST/README: -------------------------------------------------------------------------------- 1 | This test for MD MSST, 5 step 2 | -------------------------------------------------------------------------------- /tests/04_FF/05_LJ_MSST/STRU: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/deepmodeling/abacus-develop/HEAD/tests/04_FF/05_LJ_MSST/STRU -------------------------------------------------------------------------------- /tests/04_FF/06_LJ_NHC_NVT/README: -------------------------------------------------------------------------------- 1 | This test for MD NVT Nose Hoover Chain, 5 step 2 | -------------------------------------------------------------------------------- /tests/04_FF/07_LJ_NPT_aniso_none/README: -------------------------------------------------------------------------------- 1 | This test for MD-NHC-NPT-aniso-none, 5 step 2 | -------------------------------------------------------------------------------- /tests/04_FF/08_LJ_NPT_aniso_xy/README: -------------------------------------------------------------------------------- 1 | This test for MD-NHC-NPT-aniso-xy, 5 step 2 | -------------------------------------------------------------------------------- /tests/04_FF/09_LJ_NPT_aniso_xz/README: -------------------------------------------------------------------------------- 1 | This test for MD-NHC-NPT-aniso-xz, 5 step 2 | -------------------------------------------------------------------------------- /tests/04_FF/101_NEP_HfO2/README: -------------------------------------------------------------------------------- 1 | This test is for NEP potential in source_esolver 2 | -------------------------------------------------------------------------------- /tests/04_FF/10_LJ_NPT_aniso_yz/README: -------------------------------------------------------------------------------- 1 | This test for MD-NHC-NPT-aniso-yz, 5 step 2 | -------------------------------------------------------------------------------- /tests/04_FF/11_LJ_NPT_iso/README: -------------------------------------------------------------------------------- 1 | This test for MD-NHC-NPT-iso, 5 step 2 | -------------------------------------------------------------------------------- /tests/04_FF/12_LJ_NPT_tri/README: -------------------------------------------------------------------------------- 1 | This test for MD-NHC-NPT-tri, 5 step 2 | -------------------------------------------------------------------------------- /tests/04_FF/13_LJ_NVE/INPUT: -------------------------------------------------------------------------------- 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1 | This test for MD NVT rescale_v, 5 step 2 | -------------------------------------------------------------------------------- /tests/04_FF/15_LJ_rescaling/README: -------------------------------------------------------------------------------- 1 | This test for MD NVT rescaling, 5 step 2 | -------------------------------------------------------------------------------- /tests/04_FF/17_LJ_CR_multi_ele/README: -------------------------------------------------------------------------------- 1 | This test for 2 atom species cell-relax with Lj pot, 5 step 2 | -------------------------------------------------------------------------------- /tests/04_FF/19_LJ_RE_stop/EXIT: -------------------------------------------------------------------------------- 1 | stop_ion 1 2 | -------------------------------------------------------------------------------- /tests/04_FF/19_LJ_RE_stop/README: -------------------------------------------------------------------------------- 1 | This test for stop calculation manually with file -------------------------------------------------------------------------------- /tests/04_FF/20_LJ_dry_run/README: -------------------------------------------------------------------------------- 1 | This test for dry fun -------------------------------------------------------------------------------- /tests/04_FF/50_DP_Al/INPUT: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/deepmodeling/abacus-develop/HEAD/tests/04_FF/50_DP_Al/INPUT -------------------------------------------------------------------------------- /tests/04_FF/50_DP_Al/README: -------------------------------------------------------------------------------- 1 | This test is for DP potential in source_esolver 2 | -------------------------------------------------------------------------------- /tests/04_FF/50_DP_Al/STRU: -------------------------------------------------------------------------------- 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-------------------------------------------------------------------------------- /tests/05_rtTDDFT/12_NO_re_TDDFT/restart/Restart_md.txt: -------------------------------------------------------------------------------- 1 | 5 2 | -------------------------------------------------------------------------------- /tests/05_rtTDDFT/16_NO_vel_TDDFT/README: -------------------------------------------------------------------------------- 1 | Test RT-TDDFT velocity gauge output for non-periodic system 2 | -------------------------------------------------------------------------------- /tests/05_rtTDDFT/17_NO_vel_TDDFT/README: -------------------------------------------------------------------------------- 1 | Test RT-TDDFT velocity gauge output for periodic system 2 | -------------------------------------------------------------------------------- /tests/05_rtTDDFT/README: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/deepmodeling/abacus-develop/HEAD/tests/05_rtTDDFT/README -------------------------------------------------------------------------------- /tests/06_SDFT/07_PW_MD_SDFT_ALL/README: -------------------------------------------------------------------------------- 1 | test CT MD, nstep = 2 2 | -------------------------------------------------------------------------------- /tests/06_SDFT/16_PW_KG_100/README: -------------------------------------------------------------------------------- 1 | test Kubo-Greenwood with 100 KS, 2*2*1 kpoint 2 | -------------------------------------------------------------------------------- /tests/06_SDFT/17_PW_NLKG_100/README: -------------------------------------------------------------------------------- 1 | test Kubo-Greenwood with nonlocal effects and 100 KS, 2*2*1 kpoint 2 | -------------------------------------------------------------------------------- /tests/06_SDFT/18_PW_NSCF_KG_100/README: -------------------------------------------------------------------------------- 1 | test Kubo-Greenwood with 100 KS NSCF, 2*2*1 kpoint 2 | -------------------------------------------------------------------------------- /tests/06_SDFT/20_PW_SDOS_MALL/README: -------------------------------------------------------------------------------- 1 | test stochastic-KG with 10 KS + complete basis, 2*2*1 kpoint 2 | -------------------------------------------------------------------------------- /tests/06_SDFT/22_PW_SKG_ALL/README: -------------------------------------------------------------------------------- 1 | test stochastic-KG with complete basis, gamma point 2 | -------------------------------------------------------------------------------- /tests/06_SDFT/CASES_CPU.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/deepmodeling/abacus-develop/HEAD/tests/06_SDFT/CASES_CPU.txt -------------------------------------------------------------------------------- /tests/07_OFDFT/24_OF_out_elf/README: -------------------------------------------------------------------------------- 1 | Test out_elf in OFDFT, symmetry=on 2 | -------------------------------------------------------------------------------- /tests/07_OFDFT/33_OF_out_chg/README: -------------------------------------------------------------------------------- 1 | Test out_chg in OFDFT, symmetry=on 2 | -------------------------------------------------------------------------------- /tests/08_EXX/03_KP_S4_HSE/README: -------------------------------------------------------------------------------- 1 | HSE for H2O, multiple k-points, soc (nspin 4), exx_seperate_loop=true 2 | -------------------------------------------------------------------------------- /tests/08_EXX/05_GO_RE_HSE/README: -------------------------------------------------------------------------------- 1 | Relaxation using HSE for H2O, gamma only 2 | -------------------------------------------------------------------------------- /tests/08_EXX/06_KP_MD_HSE/README: -------------------------------------------------------------------------------- 1 | Molecular dynamics using HSE, multi-k points 2 | -------------------------------------------------------------------------------- /tests/08_EXX/10_KP_HF/INPUT: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/deepmodeling/abacus-develop/HEAD/tests/08_EXX/10_KP_HF/INPUT -------------------------------------------------------------------------------- /tests/08_EXX/10_KP_HF/KPT: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/deepmodeling/abacus-develop/HEAD/tests/08_EXX/10_KP_HF/KPT -------------------------------------------------------------------------------- /tests/08_EXX/10_KP_HF/README: -------------------------------------------------------------------------------- 1 | Hartree-Fock calculation on Si, multiple k-points -------------------------------------------------------------------------------- /tests/08_EXX/10_KP_HF/STRU: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/deepmodeling/abacus-develop/HEAD/tests/08_EXX/10_KP_HF/STRU -------------------------------------------------------------------------------- /tests/08_EXX/11_KP_PBE0/KPT: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/deepmodeling/abacus-develop/HEAD/tests/08_EXX/11_KP_PBE0/KPT -------------------------------------------------------------------------------- /tests/08_EXX/11_KP_PBE0/README: -------------------------------------------------------------------------------- 1 | PBE0 calculation on Si, multiple k-points 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