文件名称:PW
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电子自洽计算工具pw.x,完整代码,包含makefile-Self-consistent calculation of electronic tools pw.x, complete code, including makefile
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下载文件列表
PW/
PW/a2fmod.f90
PW/add_bfield.f90
PW/add_efield.f90
PW/add_paw_to_deeq.f90
PW/add_vuspsi.f90
PW/addusdens.f90
PW/addusforce.f90
PW/addusstress.f90
PW/allocate_bp_efield.f90
PW/allocate_fft.f90
PW/allocate_locpot.f90
PW/allocate_nlpot.f90
PW/allocate_wfc.f90
PW/atomic_rho.f90
PW/atomic_wfc.f90
PW/average_pp.f90
PW/becmod.f90
PW/bp_c_phase.f90
PW/bp_calc_btq.f90
PW/bp_qvan3.f90
PW/bp_strings.f90
PW/buffers.f90
PW/c_bands.f90
PW/c_phase_field.f90
PW/ccgdiagg.f90
PW/cdiagh.f90
PW/cdiaghg.f90
PW/cegterg.f90
PW/clean_pw.f90
PW/close_files.f90
PW/commutator_Hx_psi.f90
PW/compute_becsum.f90
PW/compute_deff.f90
PW/compute_dip.f90
PW/compute_qdipol.f90
PW/compute_qdipol_so.f90
PW/compute_rho.f90
PW/compute_ux.f90
PW/coset.f90
PW/d_matrix.f90
PW/data_structure.f90
PW/deriv_drhoc.f90
PW/divide.f90
PW/divide_class.f90
PW/divide_class_so.f90
PW/divide_et_impera.f90
PW/dqvan2.f90
PW/drhoc.f90
PW/dvloc_of_g.f90
PW/dynamics_module.f90
PW/efermig.f90
PW/efermit.f90
PW/electrons.f90
PW/eqvect.f90
PW/ewald.f90
PW/ewald_dipole.f90
PW/exx.f90
PW/find_group.f90
PW/force_cc.f90
PW/force_corr.f90
PW/force_ew.f90
PW/force_hub.f90
PW/force_lc.f90
PW/force_us.f90
PW/forces.f90
PW/forces_bp_efield.f90
PW/g2_kin.f90
PW/g_psi.f90
PW/g_psi_mod.f90
PW/gen_at_dj.f90
PW/gen_at_dy.f90
PW/gen_us_dj.f90
PW/gen_us_dy.f90
PW/generate_vdW_kernel_table.f90
PW/get_locals.f90
PW/gk_sort.f90
PW/gradcorr.f90
PW/gweights.f90
PW/h_1psi.f90
PW/h_epsi_her_apply.f90
PW/h_epsi_her_set.f90
PW/h_psi.f90
PW/h_psi_meta.f90
PW/hinit0.f90
PW/hinit1.f90
PW/init_at_1.f90
PW/init_ns.f90
PW/init_run.f90
PW/init_us_1.f90
PW/init_us_2.f90
PW/init_vloc.f90
PW/input.f90
PW/interpolate.f90
PW/io_rho_xml.f90
PW/irrek.f90
PW/iweights.f90
PW/kernel_table.f90
PW/kpoint_grid.f90
PW/lchk_tauxk.f90
PW/make.depend
PW/make_pointlists.f90
PW/Makefile
PW/makov_payne.f90
PW/martyna_tuckerman.f90
PW/memory_report.f90
PW/mix_pot.f90
PW/mix_rho.f90
PW/move_ions.f90
PW/ms2.f90
PW/multable.f90
PW/n_plane_waves.f90
PW/new_ns.f90
PW/new_occ.f90
PW/newd.f90
PW/non_scf.f90
PW/noncol.f90
PW/ns_adj.f90
PW/offset_atom_wfc.f90
PW/openfil.f90
PW/ortho_wfc.f90
PW/orthoatwfc.f90
PW/output_tau.f90
PW/para.f90
PW/paw_init.f90
PW/paw_onecenter.f90
PW/paw_symmetry.f90
PW/plugin_forces.f90
PW/plugin_initialization.f90
PW/potinit.f90
PW/print_clock_pw.f90
PW/print_ks_energies.f90
PW/punch.f90
PW/pw2blip.f90
PW/pw2casino.f90
PW/pw2casino_write.f90
PW/pw_restart.f90
PW/pwcom.f90
PW/pwscf.f90
PW/qvan2.f90
PW/rcgdiagg.f90
PW/rdiagh.f90
PW/rdiaghg.f90
PW/read_conf_from_file.f90
PW/read_file.f90
PW/read_pseudo.f90
PW/realus.f90
PW/regterg.f90
PW/remove_atomic_rho.f90
PW/report_mag.f90
PW/reset_k_points.f90
PW/restart_from_file.f90
PW/restart_in_electrons.f90
PW/restart_in_ions.f90
PW/rho2zeta.f90
PW/rotate_wfc.f90
PW/rotate_wfc_gamma.f90
PW/rotate_wfc_k.f90
PW/ruotaijk.f90
PW/s_1psi.f90
PW/s_psi.f90
PW/save_in_cbands.f90
PW/save_in_electrons.f90
PW/save_in_ions.f90
PW/scale_h.f90
PW/scf_mod.f90
PW/seqopn.f90
PW/set_hubbard_l.f90
PW/set_kplusq.f90
PW/set_kup_and_kdw.f90
PW/set_rhoc.f90
PW/set_vrs.f90
PW/setlocal.f90
PW/setqf.f90
PW/setup.f90
PW/sph_ind.f90
PW/spinor.f90
PW/stop_run.f90
PW/stres_cc.f90
PW/stres_ewa.f90
PW/stres_gradcorr.f90
PW/stres_har.f90
PW/stres_hub.f90
PW/stres_knl.f90
PW/stres_loc.f90
PW/stres_nonloc_dft.f90
PW/stres_us.f90
PW/stress.f90
PW/struct_fact.f90
PW/sum_band.f90
PW/sumkg.f90
PW/sumkt.f90
PW/summary.f90
PW/symm_base.f90
PW/symme.f90
PW/symmetrize_at.f90
PW/tabd.f90
PW/transform_becsum_nc.f90
PW/transform_becsum_so.f90
PW/trnvecc.f90
PW/tweights.f90
PW/update_pot.f90
PW/usnldiag.f90
PW/v_of_rho.f90
PW/vcsmd.f90
PW/vcsubs.f90
PW/vhpsi.f90
PW/vloc_of_g.f90
PW/vloc_psi.f90
PW/wannier_check.f90
PW/wannier_clean.f90
PW/wannier_enrg.f90
PW/wannier_init.f90
PW/wannier_occ.f90
PW/wannier_proj.f90
PW/weights.f90
PW/wfcinit.f90
PW/write_ns.f90
PW/wsweight.f90
PW/xc_vdW_DF.f90
PW/a2fmod.f90
PW/add_bfield.f90
PW/add_efield.f90
PW/add_paw_to_deeq.f90
PW/add_vuspsi.f90
PW/addusdens.f90
PW/addusforce.f90
PW/addusstress.f90
PW/allocate_bp_efield.f90
PW/allocate_fft.f90
PW/allocate_locpot.f90
PW/allocate_nlpot.f90
PW/allocate_wfc.f90
PW/atomic_rho.f90
PW/atomic_wfc.f90
PW/average_pp.f90
PW/becmod.f90
PW/bp_c_phase.f90
PW/bp_calc_btq.f90
PW/bp_qvan3.f90
PW/bp_strings.f90
PW/buffers.f90
PW/c_bands.f90
PW/c_phase_field.f90
PW/ccgdiagg.f90
PW/cdiagh.f90
PW/cdiaghg.f90
PW/cegterg.f90
PW/clean_pw.f90
PW/close_files.f90
PW/commutator_Hx_psi.f90
PW/compute_becsum.f90
PW/compute_deff.f90
PW/compute_dip.f90
PW/compute_qdipol.f90
PW/compute_qdipol_so.f90
PW/compute_rho.f90
PW/compute_ux.f90
PW/coset.f90
PW/d_matrix.f90
PW/data_structure.f90
PW/deriv_drhoc.f90
PW/divide.f90
PW/divide_class.f90
PW/divide_class_so.f90
PW/divide_et_impera.f90
PW/dqvan2.f90
PW/drhoc.f90
PW/dvloc_of_g.f90
PW/dynamics_module.f90
PW/efermig.f90
PW/efermit.f90
PW/electrons.f90
PW/eqvect.f90
PW/ewald.f90
PW/ewald_dipole.f90
PW/exx.f90
PW/find_group.f90
PW/force_cc.f90
PW/force_corr.f90
PW/force_ew.f90
PW/force_hub.f90
PW/force_lc.f90
PW/force_us.f90
PW/forces.f90
PW/forces_bp_efield.f90
PW/g2_kin.f90
PW/g_psi.f90
PW/g_psi_mod.f90
PW/gen_at_dj.f90
PW/gen_at_dy.f90
PW/gen_us_dj.f90
PW/gen_us_dy.f90
PW/generate_vdW_kernel_table.f90
PW/get_locals.f90
PW/gk_sort.f90
PW/gradcorr.f90
PW/gweights.f90
PW/h_1psi.f90
PW/h_epsi_her_apply.f90
PW/h_epsi_her_set.f90
PW/h_psi.f90
PW/h_psi_meta.f90
PW/hinit0.f90
PW/hinit1.f90
PW/init_at_1.f90
PW/init_ns.f90
PW/init_run.f90
PW/init_us_1.f90
PW/init_us_2.f90
PW/init_vloc.f90
PW/input.f90
PW/interpolate.f90
PW/io_rho_xml.f90
PW/irrek.f90
PW/iweights.f90
PW/kernel_table.f90
PW/kpoint_grid.f90
PW/lchk_tauxk.f90
PW/make.depend
PW/make_pointlists.f90
PW/Makefile
PW/makov_payne.f90
PW/martyna_tuckerman.f90
PW/memory_report.f90
PW/mix_pot.f90
PW/mix_rho.f90
PW/move_ions.f90
PW/ms2.f90
PW/multable.f90
PW/n_plane_waves.f90
PW/new_ns.f90
PW/new_occ.f90
PW/newd.f90
PW/non_scf.f90
PW/noncol.f90
PW/ns_adj.f90
PW/offset_atom_wfc.f90
PW/openfil.f90
PW/ortho_wfc.f90
PW/orthoatwfc.f90
PW/output_tau.f90
PW/para.f90
PW/paw_init.f90
PW/paw_onecenter.f90
PW/paw_symmetry.f90
PW/plugin_forces.f90
PW/plugin_initialization.f90
PW/potinit.f90
PW/print_clock_pw.f90
PW/print_ks_energies.f90
PW/punch.f90
PW/pw2blip.f90
PW/pw2casino.f90
PW/pw2casino_write.f90
PW/pw_restart.f90
PW/pwcom.f90
PW/pwscf.f90
PW/qvan2.f90
PW/rcgdiagg.f90
PW/rdiagh.f90
PW/rdiaghg.f90
PW/read_conf_from_file.f90
PW/read_file.f90
PW/read_pseudo.f90
PW/realus.f90
PW/regterg.f90
PW/remove_atomic_rho.f90
PW/report_mag.f90
PW/reset_k_points.f90
PW/restart_from_file.f90
PW/restart_in_electrons.f90
PW/restart_in_ions.f90
PW/rho2zeta.f90
PW/rotate_wfc.f90
PW/rotate_wfc_gamma.f90
PW/rotate_wfc_k.f90
PW/ruotaijk.f90
PW/s_1psi.f90
PW/s_psi.f90
PW/save_in_cbands.f90
PW/save_in_electrons.f90
PW/save_in_ions.f90
PW/scale_h.f90
PW/scf_mod.f90
PW/seqopn.f90
PW/set_hubbard_l.f90
PW/set_kplusq.f90
PW/set_kup_and_kdw.f90
PW/set_rhoc.f90
PW/set_vrs.f90
PW/setlocal.f90
PW/setqf.f90
PW/setup.f90
PW/sph_ind.f90
PW/spinor.f90
PW/stop_run.f90
PW/stres_cc.f90
PW/stres_ewa.f90
PW/stres_gradcorr.f90
PW/stres_har.f90
PW/stres_hub.f90
PW/stres_knl.f90
PW/stres_loc.f90
PW/stres_nonloc_dft.f90
PW/stres_us.f90
PW/stress.f90
PW/struct_fact.f90
PW/sum_band.f90
PW/sumkg.f90
PW/sumkt.f90
PW/summary.f90
PW/symm_base.f90
PW/symme.f90
PW/symmetrize_at.f90
PW/tabd.f90
PW/transform_becsum_nc.f90
PW/transform_becsum_so.f90
PW/trnvecc.f90
PW/tweights.f90
PW/update_pot.f90
PW/usnldiag.f90
PW/v_of_rho.f90
PW/vcsmd.f90
PW/vcsubs.f90
PW/vhpsi.f90
PW/vloc_of_g.f90
PW/vloc_psi.f90
PW/wannier_check.f90
PW/wannier_clean.f90
PW/wannier_enrg.f90
PW/wannier_init.f90
PW/wannier_occ.f90
PW/wannier_proj.f90
PW/weights.f90
PW/wfcinit.f90
PW/write_ns.f90
PW/wsweight.f90
PW/xc_vdW_DF.f90
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