mirror of https://gitlab.com/QEF/q-e.git
436 lines
11 KiB
CMake
436 lines
11 KiB
CMake
set(src_pw
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src/a2fmod.f90
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src/add_bfield.f90
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src/add_efield.f90
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src/add_dmft_occ.f90
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src/add_vuspsi.f90
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src/add_gatefield.f90
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src/add_paw_to_deeq.f90
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src/add_vhub_to_deeq.f90
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src/addusdens.f90
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src/addusforce.f90
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src/addusstress.f90
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src/allocate_fft.f90
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src/allocate_locpot.f90
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src/allocate_wfc.f90
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src/atomic_rho.f90
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src/atomic_wfc.f90
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src/atomic_wfc_mod.f90
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src/average_pp.f90
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src/acfdt_in_pw.f90
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src/newd.f90
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src/beef.f90
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src/bp_mod.f90
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src/bp_c_phase.f90
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src/bp_strings.f90
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src/buffers.f90
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src/c_bands.f90
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src/c_phase_field.f90
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src/orbm_kubo.f90
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src/cdiagh.f90
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src/clean_pw.f90
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src/close_files.f90
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src/commutator_Hx_psi.f90
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src/commutator_Vhubx_psi.f90
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src/compute_becsum.f90
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src/compute_deff.f90
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src/compute_dip.f90
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src/compute_rho.f90
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src/compute_qdipol.f90
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src/compute_qdipol_so.f90
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src/compute_ux.f90
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src/coset.f90
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src/Coul_cut_2D.f90
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src/d_matrix.f90
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src/data_structure.f90
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src/divide_class.f90
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src/divide_class_so.f90
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src/divide_et_impera.f90
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src/rotate_wfc.f90
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src/run_driver.f90
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src/dynamics_module.f90
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src/efermig.f90
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src/efermit.f90
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src/electrons.f90
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src/environ_pw_module.f90
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src/eqvect.f90
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src/esm.f90
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src/esm_common_mod.f90
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src/esm_ewald_mod.f90
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src/esm_force_mod.f90
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src/esm_hartree_mod.f90
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src/esm_local_mod.f90
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src/esm_stres_mod.f90
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src/ewald.f90
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src/ewald_dipole.f90
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src/extfield.f90
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src/exx_base.f90
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src/exx_band.f90
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src/exx.f90
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src/fcp_capacitance.f90
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src/fcp_dyn_calcavg.f90
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src/fcp_dyn_printavg.f90
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src/fcp_dynamics.f90
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src/fcp_hessian.f90
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src/fcp_input.f90
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src/fcp_module.f90
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src/fcp_relaxation.f90
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src/find_group.f90
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src/forces_bp_efield.f90
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src/force_cc.f90
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src/force_corr.f90
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src/force_ew.f90
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src/force_hub.f90
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src/force_lc.f90
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src/force_us.f90
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src/forces.f90
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src/g_psi.f90
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src/g_psi_mod.f90
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src/gcscf_input.f90
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src/gcscf_module.f90
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src/gen_at_dj.f90
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src/gen_at_dy.f90
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src/get_locals.f90
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src/gk_sort.f90
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src/gradcorr.f90
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src/gweights.f90
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src/g2_kin.f90
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src/hs_psi.f90
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src/hs_1psi.f90
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src/h_epsi_her_apply.f90
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src/h_epsi_her_set.f90
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src/h_psi.f90
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src/h_psi_meta.f90
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src/hinit0.f90
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src/hinit1.f90
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src/hubbard.f90
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src/init_ns.f90
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src/init_q_aeps.f90
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src/init_run.f90
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src/init_us_2.f90
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src/init_vloc.f90
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src/input.f90
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src/io_rho_xml.f90
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src/irrek.f90
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src/iweights.f90
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src/intersite_V.f90
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src/init_nsg.f90
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src/nsg_adj.f90
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src/start_k.f90
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src/kpoint_grid.f90
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src/lchk_tauxk.f90
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src/ldaU.f90
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src/make_pointlists.f90
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src/manypw.f90
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src/martyna_tuckerman.f90
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src/memory_report.f90
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src/mix_rho.f90
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src/move_ions.f90
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src/multable.f90
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src/n_plane_waves.f90
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src/new_ns.f90
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src/new_nsb.f90
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src/new_nsg.f90
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src/new_occ.f90
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src/ns_adj.f90
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src/non_scf.f90
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src/offset_atom_wfc.f90
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src/openfil.f90
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src/orthoatwfc.f90
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src/output_tau.f90
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src/para.f90
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src/paw_exx.f90
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src/paw_init.f90
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src/paw_onecenter.f90
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src/paw_symmetry.f90
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src/plugin_print_energies.f90
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src/plugin_scf_energy.f90
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src/plugin_scf_potential.f90
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src/plugin_init_ions.f90
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src/plugin_init_cell.f90
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src/plugin_init_potential.f90
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src/plugin_initbase.f90
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src/plugin_clean.f90
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src/plugin_check.f90
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src/plugin_clock.f90
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src/plugin_summary.f90
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src/plugin_initialization.f90
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src/plugin_ext_forces.f90
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src/plugin_int_forces.f90
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src/plugin_read_input.f90
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src/plus_u_full.f90
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src/potinit.f90
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src/print_clock_pw.f90
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src/print_ks_energies.f90
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src/punch.f90
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src/pw_restart_new.f90
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src/add_qexsd_step.f90
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src/pw_init_qexsd_input.f90
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src/pwcom.f90
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src/pw2blip.f90
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src/pw2casino.f90
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src/pw2casino_write.f90
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src/rdiagh.f90
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src/read_conf_from_file.f90
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src/read_file_new.f90
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src/realus.f90
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src/remove_atomic_rho.f90
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src/report_mag.f90
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src/restart_in_electrons.f90
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src/rho2zeta.f90
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src/rism_module.f90
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src/ruotaijk.f90
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src/run_pwscf.f90
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src/s_1psi.f90
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src/s_psi.f90
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src/s_psi_acc.f90
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src/save_in_cbands.f90
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src/save_in_electrons.f90
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src/scale_h.f90
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src/loc_scdm.f90
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src/loc_scdm_k.f90
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src/scf_mod.f90
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src/set_kplusq.f90
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src/set_kup_and_kdw.f90
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src/set_occupations.f90
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src/set_rhoc.f90
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src/set_spin_vars.f90
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src/set_vrs.f90
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src/setlocal.f90
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src/setup.f90
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src/starting_scf_mod.f90
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src/stop_run.f90
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src/stres_cc.f90
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src/stres_ewa.f90
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src/stres_gradcorr.f90
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src/stres_har.f90
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src/stres_hub.f90
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src/stres_knl.f90
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src/stres_loc.f90
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src/stres_us.f90
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src/stres_nonloc_dft.f90
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src/stres_mgga.f90
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src/stress.f90
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src/struct_fact.f90
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src/sum_band.f90
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src/sumkg.f90
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src/sumkt.f90
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src/summary.f90
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src/symme.f90
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src/symm_base.f90
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src/symmetrize_at.f90
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src/tetra.f90
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src/transform_becsum_so.f90
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src/transform_becsum_nc.f90
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src/trnvecc.f90
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src/two_chem.f90
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src/update_pot.f90
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src/us_exx.f90
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src/usnldiag.f90
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src/v_of_rho.f90
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src/vcsmd.f90
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src/vcsubs.f90
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src/vhpsi.f90
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src/vloc_psi.f90
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src/utils.f90
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src/xdm_dispersion.f90
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src/wfcinit.f90
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src/write_ns.f90
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src/wsweight.f90
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src/weights.f90
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src/ortho_wfc.f90
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src/wannier_init.f90
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src/wannier_check.f90
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src/wannier_clean.f90
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src/wannier_occ.f90
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src/d3hess_mod.f90
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# GPU
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src/g_psi_mod_gpu.f90
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src/newd_gpu.f90
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src/add_paw_to_deeq_gpu.f90
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src/rotate_wfc_gpu.f90
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src/usnldiag_gpu.f90
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src/add_vuspsi_gpu.f90
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src/hs_1psi_gpu.f90
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src/g_psi_gpu.f90
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src/add_vhub_to_deeq_gpu.f90
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src/s_1psi_gpu.f90
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src/h_psi_gpu.f90
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src/utils_gpu.f90
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src/vhpsi_gpu.f90
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src/vloc_psi_gpu.f90
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src/hs_psi_gpu.f90
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src/sic.f90
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src/scissor.f90)
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# OSCDFT
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if (QE_ENABLE_OSCDFT)
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list(APPEND src_pw
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src/oscdft_input.f90
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src/oscdft_context.f90
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src/oscdft_base.f90
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src/oscdft_enums.f90
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src/oscdft_indices.f90
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src/oscdft_wavefunction.f90
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src/oscdft_wavefunction_subs.f90
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src/oscdft_functions.f90
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src/oscdft_occupations.f90
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src/oscdft_wfcO.f90
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src/oscdft_forces.f90
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src/oscdft_forces_subs.f90
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# GPU
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src/oscdft_functions_gpu.f90)
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endif()
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qe_enable_cuda_fortran("${src_pw}")
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qe_add_library(qe_pw ${src_pw})
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target_link_libraries(qe_pw
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PRIVATE
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qe_device_lapack
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qe_hdf5_fortran
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qe_elpa
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qe_scalapack
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qe_lax
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qe_kssolver_davidson
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qe_kssolver_cg
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qe_kssolver_ppcg
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qe_kssolver_paro
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qe_kssolver_rmmdiis
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qe_kssolver_dense
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qe_upflib # TODO turn to vendorized library from MaX gitrepo ?
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qe_modules
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qe_fftx
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qe_dftd3
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qe_openmp_fortran
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qe_mpi_fortran
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qe_xclib
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qe_devxlib
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qe_mbd
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PUBLIC
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qe_openacc_fortran)
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if(QE_ENABLE_CUDA)
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target_link_libraries(qe_pw
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PRIVATE
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CUDA::cublas)
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endif()
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if ("legacy" IN_LIST QE_ENABLE_PLUGINS)
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target_compile_definitions(qe_pw PUBLIC __LEGACY_PLUGINS)
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endif()
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###########################################################
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# pw.x
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###########################################################
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set(src_pw_x src/pwscf.f90)
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qe_enable_cuda_fortran("${src_pw_x}")
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qe_add_executable(qe_pw_exe ${src_pw_x})
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set_target_properties(qe_pw_exe
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PROPERTIES
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OUTPUT_NAME pw.x)
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target_link_libraries(qe_pw_exe
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PRIVATE
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qe_pw
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qe_modules
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qe_lax
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qe_upflib)
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###########################################################
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# ibrav2cell.x
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###########################################################
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set(src_ibrav2cell_X tools/ibrav2cell.f90)
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qe_add_executable(qe_pw_tools_ibrav2cell_exe ${src_ibrav2cell_X})
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set_target_properties(qe_pw_tools_ibrav2cell_exe
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PROPERTIES
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OUTPUT_NAME ibrav2cell.x)
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target_link_libraries(qe_pw_tools_ibrav2cell_exe
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PRIVATE
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qe_pw
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qe_modules)
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###########################################################
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# cell2ibrav.x
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###########################################################
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set(src_cell2ibrav_x tools/cell2ibrav.f90)
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qe_add_executable(qe_pw_tools_cell2ibrav_exe ${src_cell2ibrav_x})
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set_target_properties(qe_pw_tools_cell2ibrav_exe
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PROPERTIES
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OUTPUT_NAME cell2ibrav.x)
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target_link_libraries(qe_pw_tools_cell2ibrav_exe
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PRIVATE
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qe_pw
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qe_modules)
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###########################################################
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# ev.x
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###########################################################
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set(src_ev_x tools/ev.f90)
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qe_add_executable(qe_pw_tools_ev_exe ${src_ev_x})
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set_target_properties(qe_pw_tools_ev_exe
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PROPERTIES
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OUTPUT_NAME ev.x)
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target_link_libraries(qe_pw_tools_ev_exe
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PRIVATE
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qe_pw
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qe_modules)
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###########################################################
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# kpoints.x
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###########################################################
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set(src_kpoints_x tools/kpoints.f90)
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qe_add_executable(qe_pw_tools_kpoints_exe ${src_kpoints_x})
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set_target_properties(qe_pw_tools_kpoints_exe
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PROPERTIES
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OUTPUT_NAME kpoints.x)
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target_link_libraries(qe_pw_tools_kpoints_exe
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PRIVATE
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qe_pw
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qe_modules)
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###########################################################
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# pwi2xsf.x
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###########################################################
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set(src_pwi2xsf_x tools/pwi2xsf.f90)
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qe_add_executable(qe_pw_tools_pwi2xsf_exe ${src_pwi2xsf_x})
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set_target_properties(qe_pw_tools_pwi2xsf_exe
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PROPERTIES
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OUTPUT_NAME pwi2xsf.x)
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target_link_libraries(qe_pw_tools_pwi2xsf_exe
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PRIVATE
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qe_pw
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qe_modules)
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###########################################################
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# scan_ibrav.x
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###########################################################
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set(src_scan_ibrav_x tools/scan_ibrav.f90)
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qe_add_executable(qe_pw_tools_scan_ibrav_exe ${src_scan_ibrav_x})
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set_target_properties(qe_pw_tools_scan_ibrav_exe
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PROPERTIES
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OUTPUT_NAME scan_ibrav.x)
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target_link_libraries(qe_pw_tools_scan_ibrav_exe
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PRIVATE
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qe_pw
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qe_modules)
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###########################################################
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set(PW_EXE_TARGETS
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qe_pw_exe
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qe_pw_tools_ibrav2cell_exe
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qe_pw_tools_cell2ibrav_exe
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qe_pw_tools_ev_exe
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qe_pw_tools_kpoints_exe
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qe_pw_tools_pwi2xsf_exe
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qe_pw_tools_scan_ibrav_exe)
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qe_install_targets(
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# Libraries
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qe_pw
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# Executables
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${PW_EXE_TARGETS})
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add_custom_target(pw
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DEPENDS
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${PW_EXE_TARGETS}
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COMMENT
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"basic code for scf, structure optimization, MD")
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