mirror of https://gitlab.com/QEF/q-e.git
adapting Cmakelist.txt files to recent changes
and adding more files. upflib and libbeef added as directories for now
This commit is contained in:
Pietro Delugas
Federico Ficarelli
parent
6477bd9fb9
commit
65567619a1
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@ -18,6 +18,7 @@ project(qe
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# Build helpers
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###########################################################
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set(CMAKE_MODULE_PATH "${CMAKE_CURRENT_SOURCE_DIR}/cmake" ${CMAKE_MODULE_PATH})
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include_directories("${CMAKE_CURRENT_SOURCE_DIR}/include")
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include(cmake/qeHelpers.cmake)
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###########################################################
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@ -388,6 +389,8 @@ add_subdirectory(dft-d3)
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add_subdirectory(PW)
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add_subdirectory(CPV)
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add_subdirectory(atomic)
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add_subdirectory(upflib)
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add_subdirectory(LIBBEEF)
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add_subdirectory(COUPLE)
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add_subdirectory(LR_Modules)
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add_subdirectory(PHonon)
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@ -400,7 +403,6 @@ add_subdirectory(PlotPhon)
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add_subdirectory(PWCOND)
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add_subdirectory(QHA)
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add_subdirectory(TDDFPT)
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add_subdirectory(upftools)
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add_subdirectory(XSpectra)
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if(QE_ENABLE_DOC)
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add_subdirectory(Doc)
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@ -0,0 +1,16 @@
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set(sources
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pbecor.c
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beefun.c
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)
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qe_add_library(qe_libbeef ${sources})
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add_library(QE::libbeef ALIAS qe_libbeef)
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if(CMAKE_C_COMPILER_ID STREQUAL "PGI")
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target_compile_options(qe_libbeef PUBLIC "-c11")
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endif()
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###########################################################
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qe_install_targets(qe_libbeef)
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@ -1,160 +1,144 @@
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set(sources
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atom.f90
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autopilot.f90
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basic_algebra_routines.f90
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becmod.f90
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bfgs_module.f90
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bspline.f90
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bz_form.f90
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cell_base.f90
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check_stop.f90
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command_line_options.f90
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compute_dipole.f90
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constants.f90
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constraints_module.f90
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control_flags.f90
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correlation_lda_lsda.f90
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correlation_gga.f90
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coulomb_vcut.f90
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dgcxc_drivers.f90
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dist.f90
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dmxc_drivers.f90
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dgcxc_drivers.f90
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electrons_base.f90
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environment.f90
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exchange_lda_lsda.f90
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exchange_gga.f90
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fcp_variables.f90
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fd_gradient.f90
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fft_base.f90
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fft_rho.f90
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fsockets.f90
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funct.f90
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generate_function.f90
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gth.f90
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gradutils.f90
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gvecw.f90
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input_parameters.f90
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invmat.f90
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io_files.f90
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io_global.f90
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ions_base.f90
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kind.f90
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libxc.f90
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mdiis.f90
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mm_dispersion.f90
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mp_bands.f90
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mp_exx.f90
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mp_global.f90
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mp_images.f90
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mp_pools.f90
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mp_wave.f90
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mp_world.f90
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noncol.f90
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open_close_input_file.f90
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parameters.f90
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parser.f90
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paw_variables.f90
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plugin_flags.f90
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plugin_arguments.f90
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plugin_variables.f90
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pseudo_types.f90
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pw_dot.f90
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qmmm.f90
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radial_grids.f90
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random_numbers.f90
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read_cards.f90
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read_input.f90
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read_namelists.f90
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read_ncpp.f90
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read_pseudo.f90
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read_upf_v1.f90
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read_upf_v2.f90
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read_upf_schema.f90
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read_uspp.f90
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recvec.f90
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recvec_subs.f90
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run_info.f90
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space_group.f90
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set_signal.f90
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set_vdw_corr.f90
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setqf.f90
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splinelib.f90
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autopilot.f90
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basic_algebra_routines.f90
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becmod.f90
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bfgs_module.f90
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bspline.f90
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bz_form.f90
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cell_base.f90
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check_stop.f90
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command_line_options.f90
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compute_dipole.f90
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constants.f90
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constraints_module.f90
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control_flags.f90
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correlation_lda_lsda.f90
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correlation_gga.f90
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coulomb_vcut.f90
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dgcxc_drivers.f90
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dist.f90
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dmxc_drivers.f90
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dgcxc_drivers.f90
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electrons_base.f90
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environment.f90
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exchange_lda_lsda.f90
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exchange_gga.f90
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fcp_variables.f90
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fd_gradient.f90
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fft_base.f90
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fft_rho.f90
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fsockets.f90
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funct.f90
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generate_function.f90
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gradutils.f90
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gvecw.f90
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input_parameters.f90
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invmat.f90
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io_files.f90
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io_global.f90
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ions_base.f90
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kind.f90
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libxc.f90
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mdiis.f90
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mm_dispersion.f90
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mp_bands.f90
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mp_exx.f90
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mp_global.f90
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mp_images.f90
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mp_pools.f90
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mp_wave.f90
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mp_world.f90
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noncol.f90
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open_close_input_file.f90
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parameters.f90
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parser.f90
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paw_variables.f90
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plugin_flags.f90
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plugin_arguments.f90
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plugin_variables.f90
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powell.f90
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pw_dot.f90
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qmmm.f90
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random_numbers.f90
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read_cards.f90
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read_input.f90
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read_namelists.f90
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read_pseudo.f90
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recvec.f90
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recvec_subs.f90
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run_info.f90
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space_group.f90
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set_signal.f90
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set_vdw_corr.f90
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setqf.f90
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timestep.f90
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tsvdw.f90
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emend_upf.f90
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upf.f90
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upf_to_internal.f90
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uspp.f90
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version.f90
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version.f90
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wannier_gw.f90
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wannier_new.f90
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wave_base.f90
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wavefunctions.f90
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wannier_new.f90
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wave_base.f90
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wavefunctions.f90
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wrappers.f90
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write_upf.f90
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write_upf_v2.f90
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write_upf_schema.f90
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ws_base.f90
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xc_vdW_DF.f90
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xc_rVV10.f90
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xc_lda_lsda_drivers.f90
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xc_gga_drivers.f90
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xc_mgga_drivers.f90
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io_base.f90
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qes_types_module.f90
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qes_libs_module.f90
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qes_write_module.f90
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qes_read_module.f90
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qes_reset_module.f90
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qes_init_module.f90
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qes_read_module.f90
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qes_bcast_module.f90
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qexsd.f90
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qexsd_copy.f90
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qexsd_init.f90
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qexsd_input.f90
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ws_base.f90
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xc_vdW_DF.f90
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xc_rVV10.f90
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xc_lda_lsda_drivers.f90
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xc_gga_drivers.f90
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xc_mgga_drivers.f90
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io_base.f90
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qes_types_module.f90
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qes_libs_module.f90
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qes_write_module.f90
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qes_read_module.f90
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qes_reset_module.f90
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qes_init_module.f90
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qes_read_module.f90
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qes_bcast_module.f90
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qexsd.f90
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qexsd_copy.f90
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qexsd_init.f90
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qexsd_input.f90
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hdf5_qe.f90
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qeh5_module.f90
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fox_init_module.f90
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xsf.f90
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wyckoff.f90
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wypos.f90
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zvscal.f90
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fox_init_module.f90
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xsf.f90
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wyckoff.f90
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wypos.f90
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zvscal.f90
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# list of subroutines and functions (not modules) previously found in flib/
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atomic_number.f90
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capital.f90
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cryst_to_car.f90
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erf.f90
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exchange_gga.f90
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expint.f90
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generate_k_along_lines.f90
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more_functionals.f90
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has_xml.f90
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inpfile.f90
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int_to_char.f90
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latgen.f90
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linpack.f90
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metagga.f90
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matches.f90
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plot_io.f90
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radial_gradients.f90
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rgen.f90
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recips.f90
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atom_weight.f90
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capital.f90
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correlation_gga.f90
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cryst_to_car.f90
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erf.f90
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exchange_gga.f90
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expint.f90
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generate_k_along_lines.f90
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more_functionals.f90
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has_xml.f90
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inpfile.f90
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int_to_char.f90
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latgen.f90
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linpack.f90
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metagga.f90
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matches.f90
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plot_io.f90
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radial_gradients.f90
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rgen.f90
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recips.f90
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remove_tot_torque.f90
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set_hubbard_l.f90
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set_hubbard_n.f90
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simpsn.f90
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sort.f90
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sph_bes.f90
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sph_dbes.f90
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trimcheck.f90
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test_input_file.f90
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date_and_tim.f90
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volume.f90
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dylmr2.f90
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ylmr2.f90
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wgauss.f90
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set_hubbard_l.f90
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set_hubbard_n.f90
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sort.f90
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sph_bes.f90
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sph_dbes.f90
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trimcheck.f90
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test_input_file.f90
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date_and_tim.f90
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volume.f90
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dylmr2.f90
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ylmr2.f90
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wgauss.f90
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w0gauss.f90
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w1gauss.f90
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deviatoric.f90
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@ -168,6 +152,7 @@ target_link_libraries(qe_modules
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QE::OpenMP_Fortran
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QE::FFTX
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QE::LAX
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QE::upflib
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QE::CLIB # this is needed only by wrappers.f90
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QE::MPI_Fortran
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PUBLIC
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@ -298,31 +298,31 @@ target_link_libraries(qe_phonon_q2r_exe
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###########################################################
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# q2trans.x
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###########################################################
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set(sources PH/q2trans.f90)
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qe_add_executable(qe_phonon_q2trans_exe ${sources})
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set_target_properties(qe_phonon_q2trans_exe PROPERTIES OUTPUT_NAME q2trans.x)
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target_link_libraries(qe_phonon_q2trans_exe
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PRIVATE
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QE::FFTX
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QE::Modules
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QE::IOTK
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QE::UTILX
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QE::PHonon::PH
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)
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#set(sources PH/q2trans.f90)
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#qe_add_executable(qe_phonon_q2trans_exe ${sources})
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#set_target_properties(qe_phonon_q2trans_exe PROPERTIES OUTPUT_NAME q2trans.x)
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#target_link_libraries(qe_phonon_q2trans_exe
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# PRIVATE
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# QE::FFTX
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# QE::Modules
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# QE::IOTK
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# QE::UTILX
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# QE::PHonon::PH
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#)
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###########################################################
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# q2trans_fd.x
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###########################################################
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set(sources PH/q2trans_fd.f90)
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qe_add_executable(qe_phonon_q2transfd_exe ${sources})
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set_target_properties(qe_phonon_q2transfd_exe PROPERTIES OUTPUT_NAME q2trans_fd.x)
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target_link_libraries(qe_phonon_q2transfd_exe
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PRIVATE
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QE::Modules
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QE::IOTK
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QE::UTILX
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QE::PHonon::PH
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)
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#set(sources PH/q2trans_fd.f90)
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#qe_add_executable(qe_phonon_q2transfd_exe ${sources})
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#set_target_properties(qe_phonon_q2transfd_exe PROPERTIES OUTPUT_NAME q2trans_fd.x)
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#target_link_libraries(qe_phonon_q2transfd_exe
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# PRIVATE
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# QE::Modules
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# QE::IOTK
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# QE::UTILX
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# QE::PHonon::PH
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#)
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###########################################################
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# q2qstar.x
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@ -448,8 +448,8 @@ qe_install_targets(
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qe_phonon_ph_exe
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qe_phonon_dynmat_exe
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qe_phonon_q2r_exe
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qe_phonon_q2trans_exe
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qe_phonon_q2transfd_exe
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# qe_phonon_q2trans_exe
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# qe_phonon_q2transfd_exe
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qe_phonon_q2qstar_exe
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qe_phonon_lambda_exe
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qe_phonon_alpha2f_exe
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|
|
@ -458,4 +458,4 @@ qe_install_targets(
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qe_phonon_fd_exe
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||||
qe_phonon_fdef_exe
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qe_phonon_fdifc_exe
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||||
)
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||||
)
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||||
|
|
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|
@ -1,238 +1,245 @@
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set(sources
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src/a2fmod.f90
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src/add_bfield.f90
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||||
src/add_efield.f90
|
||||
src/add_vuspsi.f90
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||||
src/add_gatefield.f90
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||||
src/add_paw_to_deeq.f90
|
||||
src/add_vhub_to_deeq.f90
|
||||
src/addusdens.f90
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||||
src/addusforce.f90
|
||||
src/addusstress.f90
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||||
src/allocate_fft.f90
|
||||
src/allocate_locpot.f90
|
||||
src/allocate_nlpot.f90
|
||||
src/allocate_wfc.f90
|
||||
src/atomic_rho.f90
|
||||
src/atomic_wfc.f90
|
||||
src/atomic_wfc_mod.f90
|
||||
src/average_pp.f90
|
||||
src/acfdt_in_pw.f90
|
||||
src/newd.f90
|
||||
src/bp_mod.f90
|
||||
src/bp_c_phase.f90
|
||||
src/bp_calc_btq.f90
|
||||
src/bp_qvan3.f90
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||||
src/bp_strings.f90
|
||||
src/buffers.f90
|
||||
src/c_bands.f90
|
||||
src/c_phase_field.f90
|
||||
src/orbm_kubo.f90
|
||||
src/cdiagh.f90
|
||||
src/clean_pw.f90
|
||||
src/close_files.f90
|
||||
src/compute_becsum.f90
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||||
src/compute_deff.f90
|
||||
src/compute_dip.f90
|
||||
src/compute_rho.f90
|
||||
src/compute_qdipol.f90
|
||||
src/compute_qdipol_so.f90
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||||
src/compute_ux.f90
|
||||
src/coset.f90
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||||
src/Coul_cut_2D.f90
|
||||
src/d_matrix.f90
|
||||
src/data_structure.f90
|
||||
src/deriv_drhoc.f90
|
||||
src/divide_class.f90
|
||||
src/divide_class_so.f90
|
||||
src/divide_et_impera.f90
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||||
src/dqvan2.f90
|
||||
src/drhoc.f90
|
||||
src/rotate_wfc.f90
|
||||
src/run_driver.f90
|
||||
src/dvloc_of_g.f90
|
||||
src/dynamics_module.f90
|
||||
src/efermig.f90
|
||||
src/efermit.f90
|
||||
src/electrons.f90
|
||||
src/eqvect.f90
|
||||
src/esm.f90
|
||||
src/ewald.f90
|
||||
src/ewald_dipole.f90
|
||||
src/extfield.f90
|
||||
src/exx_base.f90
|
||||
src/exx_band.f90
|
||||
src/exx.f90
|
||||
src/fcp.f90
|
||||
src/find_group.f90
|
||||
src/forces_bp_efield.f90
|
||||
src/force_cc.f90
|
||||
src/force_corr.f90
|
||||
src/force_ew.f90
|
||||
src/force_hub.f90
|
||||
src/force_lc.f90
|
||||
src/force_us.f90
|
||||
src/forces.f90
|
||||
src/g_psi.f90
|
||||
src/g_psi_mod.f90
|
||||
src/gen_at_dj.f90
|
||||
src/gen_at_dy.f90
|
||||
src/gen_us_dj.f90
|
||||
src/gen_us_dy.f90
|
||||
src/get_locals.f90
|
||||
src/gk_sort.f90
|
||||
src/gradcorr.f90
|
||||
src/gweights.f90
|
||||
src/g2_kin.f90
|
||||
src/hs_1psi.f90
|
||||
src/h_epsi_her_apply.f90
|
||||
src/h_epsi_her_set.f90
|
||||
src/h_psi.f90
|
||||
src/h_psi_meta.f90
|
||||
src/hinit0.f90
|
||||
src/hinit1.f90
|
||||
src/init_ns.f90
|
||||
src/init_q_aeps.f90
|
||||
src/init_run.f90
|
||||
src/init_us_0.f90
|
||||
src/init_us_b0.f90
|
||||
src/init_us_1.f90
|
||||
src/init_us_2.f90
|
||||
src/init_at_1.f90
|
||||
src/init_vloc.f90
|
||||
src/input.f90
|
||||
src/io_rho_xml.f90
|
||||
src/irrek.f90
|
||||
src/iweights.f90
|
||||
src/start_k.f90
|
||||
src/kpoint_grid.f90
|
||||
src/lchk_tauxk.f90
|
||||
src/ldaU.f90
|
||||
src/make_pointlists.f90
|
||||
src/makov_payne.f90
|
||||
src/manypw.f90
|
||||
src/martyna_tuckerman.f90
|
||||
src/memory_report.f90
|
||||
src/mix_rho.f90
|
||||
src/move_ions.f90
|
||||
src/multable.f90
|
||||
src/n_plane_waves.f90
|
||||
src/new_ns.f90
|
||||
src/new_occ.f90
|
||||
src/ns_adj.f90
|
||||
src/non_scf.f90
|
||||
src/offset_atom_wfc.f90
|
||||
src/openfil.f90
|
||||
src/orthoatwfc.f90
|
||||
src/output_tau.f90
|
||||
src/para.f90
|
||||
src/paw_exx.f90
|
||||
src/paw_init.f90
|
||||
src/paw_onecenter.f90
|
||||
src/paw_symmetry.f90
|
||||
src/plugin_print_energies.f90
|
||||
src/plugin_scf_energy.f90
|
||||
src/plugin_scf_potential.f90
|
||||
src/plugin_init_ions.f90
|
||||
src/plugin_init_cell.f90
|
||||
src/plugin_init_potential.f90
|
||||
src/plugin_initbase.f90
|
||||
src/plugin_clean.f90
|
||||
src/plugin_check.f90
|
||||
src/plugin_clock.f90
|
||||
src/plugin_summary.f90
|
||||
src/plugin_initialization.f90
|
||||
src/plugin_ext_forces.f90
|
||||
src/plugin_int_forces.f90
|
||||
src/plugin_read_input.f90
|
||||
src/plus_u_full.f90
|
||||
src/potinit.f90
|
||||
src/print_clock_pw.f90
|
||||
src/print_ks_energies.f90
|
||||
src/punch.f90
|
||||
src/pw_restart_new.f90
|
||||
src/add_qexsd_step.f90
|
||||
src/pw_init_qexsd_input.f90
|
||||
src/pwcom.f90
|
||||
src/pw2blip.f90
|
||||
src/pw2casino.f90
|
||||
src/pw2casino_write.f90
|
||||
src/qvan2.f90
|
||||
src/rdiagh.f90
|
||||
src/read_conf_from_file.f90
|
||||
src/read_file_new.f90
|
||||
src/realus.f90
|
||||
src/remove_atomic_rho.f90
|
||||
src/report_mag.f90
|
||||
src/restart_in_electrons.f90
|
||||
src/rho2zeta.f90
|
||||
src/ruotaijk.f90
|
||||
src/run_pwscf.f90
|
||||
src/s_1psi.f90
|
||||
src/s_psi.f90
|
||||
src/save_in_cbands.f90
|
||||
src/save_in_electrons.f90
|
||||
src/scale_h.f90
|
||||
src/loc_scdm.f90
|
||||
src/loc_scdm_k.f90
|
||||
src/scf_mod.f90
|
||||
src/set_kplusq.f90
|
||||
src/set_kup_and_kdw.f90
|
||||
src/set_occupations.f90
|
||||
src/set_rhoc.f90
|
||||
src/set_spin_vars.f90
|
||||
src/set_vrs.f90
|
||||
src/setlocal.f90
|
||||
src/setup.f90
|
||||
src/spinor.f90
|
||||
src/sph_ind.f90
|
||||
src/stop_run.f90
|
||||
src/stres_cc.f90
|
||||
src/stres_ewa.f90
|
||||
src/stres_gradcorr.f90
|
||||
src/stres_har.f90
|
||||
src/stres_hub.f90
|
||||
src/stres_knl.f90
|
||||
src/stres_loc.f90
|
||||
src/stres_us.f90
|
||||
src/stres_nonloc_dft.f90
|
||||
src/stres_mgga.f90
|
||||
src/stress.f90
|
||||
src/struct_fact.f90
|
||||
src/sum_band.f90
|
||||
src/sumkg.f90
|
||||
src/sumkt.f90
|
||||
src/summary.f90
|
||||
src/symme.f90
|
||||
src/symm_base.f90
|
||||
src/symmetrize_at.f90
|
||||
src/tabd.f90
|
||||
src/tetra.f90
|
||||
src/transform_becsum_so.f90
|
||||
src/transform_becsum_nc.f90
|
||||
src/transform_qq_so.f90
|
||||
src/trnvecc.f90
|
||||
src/update_pot.f90
|
||||
src/us_exx.f90
|
||||
src/usnldiag.f90
|
||||
src/v_of_rho.f90
|
||||
src/vcsmd.f90
|
||||
src/vcsubs.f90
|
||||
src/vhpsi.f90
|
||||
src/vloc_of_g.f90
|
||||
src/vloc_psi.f90
|
||||
src/utils.f90
|
||||
src/xdm_dispersion.f90
|
||||
src/wfcinit.f90
|
||||
src/write_ns.f90
|
||||
src/wsweight.f90
|
||||
src/weights.f90
|
||||
src/ortho_wfc.f90
|
||||
src/wannier_init.f90
|
||||
src/wannier_check.f90
|
||||
src/wannier_clean.f90
|
||||
src/wannier_occ.f90
|
||||
src/hs_psi.f90)
|
||||
src/a2fmod.f90
|
||||
src/add_bfield.f90
|
||||
src/add_efield.f90
|
||||
src/add_vuspsi.f90
|
||||
src/add_gatefield.f90
|
||||
src/add_paw_to_deeq.f90
|
||||
src/add_vhub_to_deeq.f90
|
||||
src/addusdens.f90
|
||||
src/addusforce.f90
|
||||
src/addusstress.f90
|
||||
src/allocate_fft.f90
|
||||
src/allocate_locpot.f90
|
||||
src/allocate_nlpot.f90
|
||||
src/allocate_wfc.f90
|
||||
src/atomic_rho.f90
|
||||
src/atomic_wfc.f90
|
||||
src/atomic_wfc_mod.f90
|
||||
src/average_pp.f90
|
||||
src/acfdt_in_pw.f90
|
||||
src/newd.f90
|
||||
src/beef.f90
|
||||
src/bp_mod.f90
|
||||
src/bp_c_phase.f90
|
||||
src/bp_calc_btq.f90
|
||||
src/bp_qvan3.f90
|
||||
src/bp_strings.f90
|
||||
src/buffers.f90
|
||||
src/c_bands.f90
|
||||
src/c_phase_field.f90
|
||||
src/orbm_kubo.f90
|
||||
src/cdiagh.f90
|
||||
src/clean_pw.f90
|
||||
src/close_files.f90
|
||||
src/compute_becsum.f90
|
||||
src/compute_deff.f90
|
||||
src/compute_dip.f90
|
||||
src/compute_rho.f90
|
||||
src/compute_qdipol.f90
|
||||
src/compute_qdipol_so.f90
|
||||
src/compute_ux.f90
|
||||
src/coset.f90
|
||||
src/Coul_cut_2D.f90
|
||||
src/d_matrix.f90
|
||||
src/data_structure.f90
|
||||
src/deriv_drhoc.f90
|
||||
src/divide_class.f90
|
||||
src/divide_class_so.f90
|
||||
src/divide_et_impera.f90
|
||||
src/dqvan2.f90
|
||||
src/drhoc.f90
|
||||
src/rotate_wfc.f90
|
||||
src/run_driver.f90
|
||||
src/dvloc_of_g.f90
|
||||
src/dynamics_module.f90
|
||||
src/efermig.f90
|
||||
src/efermit.f90
|
||||
src/electrons.f90
|
||||
src/eqvect.f90
|
||||
src/esm.f90
|
||||
src/ewald.f90
|
||||
src/ewald_dipole.f90
|
||||
src/extfield.f90
|
||||
src/exx_base.f90
|
||||
src/exx_band.f90
|
||||
src/exx.f90
|
||||
src/fcp.f90
|
||||
src/find_group.f90
|
||||
src/forces_bp_efield.f90
|
||||
src/force_cc.f90
|
||||
src/force_corr.f90
|
||||
src/force_ew.f90
|
||||
src/force_hub.f90
|
||||
src/force_lc.f90
|
||||
src/force_us.f90
|
||||
src/forces.f90
|
||||
src/g_psi.f90
|
||||
src/g_psi_mod.f90
|
||||
src/gen_at_dj.f90
|
||||
src/gen_at_dy.f90
|
||||
src/gen_us_dj.f90
|
||||
src/gen_us_dy.f90
|
||||
src/get_locals.f90
|
||||
src/gk_sort.f90
|
||||
src/gradcorr.f90
|
||||
src/gweights.f90
|
||||
src/g2_kin.f90
|
||||
src/hs_psi.f90
|
||||
src/hs_1psi.f90
|
||||
src/h_epsi_her_apply.f90
|
||||
src/h_epsi_her_set.f90
|
||||
src/h_psi.f90
|
||||
src/h_psi_meta.f90
|
||||
src/hinit0.f90
|
||||
src/hinit1.f90
|
||||
src/init_ns.f90
|
||||
src/init_q_aeps.f90
|
||||
src/init_run.f90
|
||||
src/init_us_0.f90
|
||||
src/init_us_b0.f90
|
||||
src/init_us_1.f90
|
||||
src/init_us_2.f90
|
||||
src/init_at_1.f90
|
||||
src/init_vloc.f90
|
||||
src/input.f90
|
||||
src/io_rho_xml.f90
|
||||
src/irrek.f90
|
||||
src/iweights.f90
|
||||
src/intersite_V.f90
|
||||
src/init_nsg.f90
|
||||
src/nsg_adj.f90
|
||||
src/start_k.f90
|
||||
src/kpoint_grid.f90
|
||||
src/lchk_tauxk.f90
|
||||
src/ldaU.f90
|
||||
src/make_pointlists.f90
|
||||
src/makov_payne.f90
|
||||
src/manypw.f90
|
||||
src/martyna_tuckerman.f90
|
||||
src/memory_report.f90
|
||||
src/mix_rho.f90
|
||||
src/move_ions.f90
|
||||
src/multable.f90
|
||||
src/n_plane_waves.f90
|
||||
src/new_ns.f90
|
||||
src/new_nsb.f90
|
||||
src/new_nsg.f90
|
||||
src/new_occ.f90
|
||||
src/ns_adj.f90
|
||||
src/non_scf.f90
|
||||
src/offset_atom_wfc.f90
|
||||
src/openfil.f90
|
||||
src/orthoatwfc.f90
|
||||
src/output_tau.f90
|
||||
src/para.f90
|
||||
src/paw_exx.f90
|
||||
src/paw_init.f90
|
||||
src/paw_onecenter.f90
|
||||
src/paw_symmetry.f90
|
||||
src/plugin_print_energies.f90
|
||||
src/plugin_scf_energy.f90
|
||||
src/plugin_scf_potential.f90
|
||||
src/plugin_init_ions.f90
|
||||
src/plugin_init_cell.f90
|
||||
src/plugin_init_potential.f90
|
||||
src/plugin_initbase.f90
|
||||
src/plugin_clean.f90
|
||||
src/plugin_check.f90
|
||||
src/plugin_clock.f90
|
||||
src/plugin_summary.f90
|
||||
src/plugin_initialization.f90
|
||||
src/plugin_ext_forces.f90
|
||||
src/plugin_int_forces.f90
|
||||
src/plugin_read_input.f90
|
||||
src/plus_u_full.f90
|
||||
src/potinit.f90
|
||||
src/print_clock_pw.f90
|
||||
src/print_ks_energies.f90
|
||||
src/punch.f90
|
||||
src/pw_restart_new.f90
|
||||
src/add_qexsd_step.f90
|
||||
src/pw_init_qexsd_input.f90
|
||||
src/pwcom.f90
|
||||
src/pw2blip.f90
|
||||
src/pw2casino.f90
|
||||
src/pw2casino_write.f90
|
||||
src/qvan2.f90
|
||||
src/rdiagh.f90
|
||||
src/read_conf_from_file.f90
|
||||
src/read_file_new.f90
|
||||
src/realus.f90
|
||||
src/remove_atomic_rho.f90
|
||||
src/report_mag.f90
|
||||
src/restart_in_electrons.f90
|
||||
src/rho2zeta.f90
|
||||
src/ruotaijk.f90
|
||||
src/run_pwscf.f90
|
||||
src/s_1psi.f90
|
||||
src/s_psi.f90
|
||||
src/save_in_cbands.f90
|
||||
src/save_in_electrons.f90
|
||||
src/scale_h.f90
|
||||
src/loc_scdm.f90
|
||||
src/loc_scdm_k.f90
|
||||
src/scf_mod.f90
|
||||
src/set_kplusq.f90
|
||||
src/set_kup_and_kdw.f90
|
||||
src/set_occupations.f90
|
||||
src/set_rhoc.f90
|
||||
src/set_spin_vars.f90
|
||||
src/set_vrs.f90
|
||||
src/setlocal.f90
|
||||
src/setup.f90
|
||||
src/spinor.f90
|
||||
src/sph_ind.f90
|
||||
src/stop_run.f90
|
||||
src/stres_cc.f90
|
||||
src/stres_ewa.f90
|
||||
src/stres_gradcorr.f90
|
||||
src/stres_har.f90
|
||||
src/stres_hub.f90
|
||||
src/stres_knl.f90
|
||||
src/stres_loc.f90
|
||||
src/stres_us.f90
|
||||
src/stres_nonloc_dft.f90
|
||||
src/stres_mgga.f90
|
||||
src/stress.f90
|
||||
src/struct_fact.f90
|
||||
src/sum_band.f90
|
||||
src/sumkg.f90
|
||||
src/sumkt.f90
|
||||
src/summary.f90
|
||||
src/symme.f90
|
||||
src/symm_base.f90
|
||||
src/symmetrize_at.f90
|
||||
src/tabd.f90
|
||||
src/tetra.f90
|
||||
src/transform_becsum_so.f90
|
||||
src/transform_becsum_nc.f90
|
||||
src/transform_qq_so.f90
|
||||
src/trnvecc.f90
|
||||
src/update_pot.f90
|
||||
src/us_exx.f90
|
||||
src/usnldiag.f90
|
||||
src/v_of_rho.f90
|
||||
src/vcsmd.f90
|
||||
src/vcsubs.f90
|
||||
src/vhpsi.f90
|
||||
src/vloc_of_g.f90
|
||||
src/vloc_psi.f90
|
||||
src/utils.f90
|
||||
src/xdm_dispersion.f90
|
||||
src/wfcinit.f90
|
||||
src/write_ns.f90
|
||||
src/wsweight.f90
|
||||
src/weights.f90
|
||||
src/ortho_wfc.f90
|
||||
src/wannier_init.f90
|
||||
src/wannier_check.f90
|
||||
src/wannier_clean.f90
|
||||
src/wannier_occ.f90
|
||||
)
|
||||
|
||||
qe_add_library(qe_pw ${sources})
|
||||
add_library(QE::PW ALIAS qe_pw)
|
||||
|
|
@ -247,6 +254,8 @@ target_link_libraries(qe_pw
|
|||
QE::KS_Solvers::CG
|
||||
QE::KS_Solvers::PPCG
|
||||
QE::KS_Solvers::ParO
|
||||
QE::upflib # TODO turn to vendorized library from MaX gitrepo ?
|
||||
QE::libbeef # FIXME will go together with libxc
|
||||
QE::Modules
|
||||
QE::FFTX
|
||||
QE::DFTD3
|
||||
|
|
@ -325,4 +334,4 @@ qe_install_targets(
|
|||
qe_pw_tools_ev_exe
|
||||
qe_pw_tools_kpoints_exe
|
||||
qe_pw_tools_pwi2xsf_exe
|
||||
)
|
||||
)
|
||||
|
|
|
|||
|
|
@ -9,5 +9,5 @@ URL: https://gitlab.com/QEF/q-e.git
|
|||
Version: 6.5.0
|
||||
|
||||
Requires: @PKGCONF_REQ_PUB@
|
||||
Cflags: -I"${includedir}"/qe_fox -I"${includedir}"/qe_iotk -I"${includedir}"/qe_wannier90 -I"${includedir}"/qe_fftx -I"${includedir}"/qe_clib -I"${includedir}"/qe_utilx_tests -I"${includedir}"/qe_utilx -I"${includedir}"/qe_modules -I"${includedir}"/qe_lax -I"${includedir}"/qe_dftd3 -I"${includedir}"/qe_pw -I"${includedir}"/qe_cpv -I"${includedir}"/qe_atomic -I"${includedir}"/qe_couple -I"${includedir}"/qe_lr_modules -I"${includedir}"/qe_phonon_ph -I"${includedir}"/qe_pp -I"${includedir}"/qe_epw -I"${includedir}"/qe_hp -I"${includedir}"/qe_plotphon_kforbands_exe -I"${includedir}"/qe_neb -I"${includedir}"/qe_qha_atominfo_exe -I"${includedir}"/qe_pwcond_exe -I"${includedir}"/qe_tddfpt -I"${includedir}"/qe_kssolver_davidson -I"${includedir}"/qe_gww -I"${includedir}"/qe_upftools_extractcore_exe -I"${includedir}"/qe_xspectra_gipaw
|
||||
Libs: -lqe_clib -lFoX_fsys -lFoX_utils -lqe_utilx -lqe_utilx_tests -lqe_fftx -lFoX_common -lqe_iotk -lFoX_wxml -lqe_lax -lqe_kssolver_davidsonrci -lqe_kssolver_dense -lFoX_sax -lqe_kssolver_davidson -lqe_kssolver_cg -lqe_kssolver_paro -lqe_kssolver_ppcg -lFoX_dom -lqe_wannier90 -lqe_modules -lqe_gww_minpack -lqe_gww_simplebse -lqe_gww_simpleip -lqe_atomic -lqe_dftd3 -lqe_gww -lqe_cpv -lqe_couple -lqe_pw -lqe_xspectra_gipaw -lqe_gww_simple -lqe_neb -lqe_xspectra -lqe_lr_modules -lqe_phonon_fd -lqe_pp -lqe_phonon_phaux -lqe_phonon_gamma -lqe_hp -lqe_gww_pw4gww -lqe_tddfpt -lqe_gww_bse -lqe_phonon_ph -lqe_gww_head -lqe_epw
|
||||
Cflags: -I"${includedir}"/qe_fox -I"${includedir}"/qe_iotk -I"${includedir}"/qe_wannier90 -I"${includedir}"/qe_fftx -I"${includedir}"/qe_clib -I"${includedir}"/qe_utilx_tests -I"${includedir}"/qe_utilx -I"${includedir}"/qe_modules -I"${includedir}"/qe_lax -I"${includedir}"/qe_dftd3 -I"${includedir}"/qe_pw -I"${includedir}"/qe_cpv -I"${includedir}"/qe_atomic -I"${includedir}"/qe_couple -I"${includedir}"/qe_lr_modules -I"${includedir}"/qe_phonon_ph -I"${includedir}"/qe_pp -I"${includedir}"/qe_epw -I"${includedir}"/qe_hp -I"${includedir}"/qe_plotphon_kforbands_exe -I"${includedir}"/qe_neb -I"${includedir}"/qe_qha_atominfo_exe -I"${includedir}"/qe_pwcond_exe -I"${includedir}"/qe_tddfpt -I"${includedir}"/qe_kssolver_davidson -I"${includedir}"/qe_gww -I"${includedir}"/qe_upftools_extractcore_exe -I"${includedir}"/qe_xspectra_gipaw -I"${includedir}"/qe_upflib
|
||||
Libs: -lqe_clib -lFoX_fsys -lFoX_utils -lqe_utilx -lqe_utilx_tests -lqe_fftx -lFoX_common -lqe_iotk -lFoX_wxml -lqe_lax -lqe_kssolver_davidsonrci -lqe_kssolver_dense -lFoX_sax -lqe_kssolver_davidson -lqe_kssolver_cg -lqe_kssolver_paro -lqe_kssolver_ppcg -lFoX_dom -lqe_wannier90 -lqe_modules -lqe_gww_minpack -lqe_gww_simplebse -lqe_gww_simpleip -lqe_atomic -lqe_dftd3 -lqe_gww -lqe_cpv -lqe_couple -lqe_pw -lqe_xspectra_gipaw -lqe_gww_simple -lqe_neb -lqe_xspectra -lqe_lr_modules -lqe_phonon_fd -lqe_pp -lqe_phonon_phaux -lqe_phonon_gamma -lqe_hp -lqe_gww_pw4gww -lqe_tddfpt -lqe_gww_bse -lqe_phonon_ph -lqe_gww_head -lqe_epw
|
||||
|
|
|
|||
|
|
@ -0,0 +1,50 @@
|
|||
set(sources
|
||||
atom.f90
|
||||
atomic_number.f90
|
||||
emend_upf.f90
|
||||
upf_erf.f90
|
||||
upf_utils.f90
|
||||
gth.f90
|
||||
pseudo_types.f90
|
||||
radial_grids.f90
|
||||
read_cpmd.f90
|
||||
read_fhi.f90
|
||||
read_ncpp.f90
|
||||
read_upf_new.f90
|
||||
read_upf_schema.f90
|
||||
read_upf_v1.f90
|
||||
read_upf_v2.f90
|
||||
read_uspp.f90
|
||||
splinelib.f90
|
||||
simpsn.f90
|
||||
upf.f90
|
||||
upf_auxtools.f90
|
||||
upf_const.f90
|
||||
upf_error.f90
|
||||
upf_free_unit.f90
|
||||
upf_invmat.f90
|
||||
upf_io.f90
|
||||
upf_kinds.f90
|
||||
upf_params.f90
|
||||
upf_parallel_include.f90
|
||||
upf_to_internal.f90
|
||||
uspp.f90
|
||||
write_upf.f90
|
||||
write_upf_new.f90
|
||||
write_upf_schema.f90
|
||||
write_upf_v2.f90
|
||||
xmltools.f90
|
||||
)
|
||||
|
||||
qe_add_library(qe_upflib ${sources})
|
||||
add_library(QE::upflib ALIAS qe_upflib)
|
||||
target_link_libraries(qe_upflib
|
||||
PRIVATE
|
||||
QE::MPI_Fortran
|
||||
PUBLIC
|
||||
QE::FOX
|
||||
)
|
||||
|
||||
###########################################################
|
||||
|
||||
qe_install_targets(qe_upflib)
|
||||
|
|
@ -1,243 +0,0 @@
|
|||
###########################################################
|
||||
# extract_core.x
|
||||
###########################################################
|
||||
set(sources extract_core.f90)
|
||||
qe_add_executable(qe_upftools_extractcore_exe ${sources})
|
||||
set_target_properties(qe_upftools_extractcore_exe PROPERTIES OUTPUT_NAME extract_core.x)
|
||||
target_link_libraries(qe_upftools_extractcore_exe
|
||||
PRIVATE
|
||||
QE::Modules)
|
||||
|
||||
###########################################################
|
||||
# casino2upf.x
|
||||
###########################################################
|
||||
set(sources
|
||||
casino2upf.f90
|
||||
casino_pp.f90
|
||||
)
|
||||
qe_add_executable(qe_upftools_casino2upf_exe ${sources})
|
||||
set_target_properties(qe_upftools_casino2upf_exe PROPERTIES OUTPUT_NAME casino2upf.x)
|
||||
target_link_libraries(qe_upftools_casino2upf_exe
|
||||
PRIVATE
|
||||
QE::Modules)
|
||||
|
||||
###########################################################
|
||||
# upf2upf2.x
|
||||
###########################################################
|
||||
set(sources upf2upf2.f90)
|
||||
qe_add_executable(qe_upftools_upf2upf2_exe ${sources})
|
||||
set_target_properties(qe_upftools_upf2upf2_exe PROPERTIES OUTPUT_NAME upf2upf2.x)
|
||||
target_link_libraries(qe_upftools_upf2upf2_exe
|
||||
PRIVATE
|
||||
QE::Modules)
|
||||
|
||||
###########################################################
|
||||
# cpmd2upf.x
|
||||
###########################################################
|
||||
set(sources cpmd2upf.f90)
|
||||
qe_add_executable(qe_upftools_cpmd2upf_exe ${sources})
|
||||
set_target_properties(qe_upftools_cpmd2upf_exe PROPERTIES OUTPUT_NAME cpmd2upf.x)
|
||||
target_link_libraries(qe_upftools_cpmd2upf_exe
|
||||
PRIVATE
|
||||
QE::Modules)
|
||||
|
||||
###########################################################
|
||||
# fhi2upf.x
|
||||
###########################################################
|
||||
set(sources fhi2upf.f90)
|
||||
qe_add_executable(qe_upftools_fhi2upf_exe ${sources})
|
||||
set_target_properties(qe_upftools_fhi2upf_exe PROPERTIES OUTPUT_NAME fhi2upf.x)
|
||||
target_link_libraries(qe_upftools_fhi2upf_exe
|
||||
PRIVATE
|
||||
QE::Modules)
|
||||
|
||||
###########################################################
|
||||
# fpmd2upf.x
|
||||
###########################################################
|
||||
set(sources
|
||||
fpmd2upf.f90
|
||||
vanderbilt.f90
|
||||
write_upf.f90
|
||||
read_upf.f90
|
||||
casino_pp.f90
|
||||
)
|
||||
qe_add_executable(qe_upftools_fpmd2upf_exe ${sources})
|
||||
set_target_properties(qe_upftools_fpmd2upf_exe PROPERTIES OUTPUT_NAME fpmd2upf.x)
|
||||
target_link_libraries(qe_upftools_fpmd2upf_exe
|
||||
PRIVATE
|
||||
QE::Modules)
|
||||
|
||||
###########################################################
|
||||
# ncpp2upf.x
|
||||
###########################################################
|
||||
set(sources
|
||||
ncpp2upf.f90
|
||||
write_upf.f90
|
||||
)
|
||||
qe_add_executable(qe_upftools_ncpp2upf_exe ${sources})
|
||||
set_target_properties(qe_upftools_ncpp2upf_exe PROPERTIES OUTPUT_NAME ncpp2upf.x)
|
||||
target_link_libraries(qe_upftools_ncpp2upf_exe
|
||||
PRIVATE
|
||||
QE::Modules)
|
||||
|
||||
###########################################################
|
||||
# oldcp2upf.x
|
||||
###########################################################
|
||||
set(sources
|
||||
oldcp2upf.f90
|
||||
write_upf.f90
|
||||
)
|
||||
qe_add_executable(qe_upftools_oldcp2upf_exe ${sources})
|
||||
set_target_properties(qe_upftools_oldcp2upf_exe PROPERTIES OUTPUT_NAME oldcp2upf.x)
|
||||
target_link_libraries(qe_upftools_oldcp2upf_exe
|
||||
PRIVATE
|
||||
QE::Modules)
|
||||
|
||||
###########################################################
|
||||
# read_upf.x
|
||||
###########################################################
|
||||
set(sources
|
||||
read_ps.f90
|
||||
read_upf.f90
|
||||
)
|
||||
qe_add_executable(qe_upftools_readupf_exe ${sources})
|
||||
set_target_properties(qe_upftools_readupf_exe PROPERTIES OUTPUT_NAME read_upf.x)
|
||||
target_link_libraries(qe_upftools_readupf_exe
|
||||
PRIVATE
|
||||
QE::Modules)
|
||||
|
||||
###########################################################
|
||||
# read_upf_tofile.x
|
||||
###########################################################
|
||||
set(sources read_upf_tofile.f90)
|
||||
qe_add_executable(qe_upftools_readupftofile_exe ${sources})
|
||||
set_target_properties(qe_upftools_readupftofile_exe PROPERTIES OUTPUT_NAME read_upf_tofile.x)
|
||||
target_link_libraries(qe_upftools_readupftofile_exe
|
||||
PRIVATE
|
||||
QE::Modules)
|
||||
|
||||
###########################################################
|
||||
# fix_upf.x
|
||||
###########################################################
|
||||
set(sources fix_upf.f90)
|
||||
qe_add_executable(qe_upftools_fixupf_exe ${sources})
|
||||
set_target_properties(qe_upftools_fixupf_exe PROPERTIES OUTPUT_NAME fix_upf.x)
|
||||
target_link_libraries(qe_upftools_fixupf_exe
|
||||
PRIVATE
|
||||
QE::Modules)
|
||||
|
||||
###########################################################
|
||||
# rrkj2upf.x
|
||||
###########################################################
|
||||
set(sources
|
||||
rrkj2upf.f90
|
||||
write_upf.f90
|
||||
)
|
||||
qe_add_executable(qe_upftools_rrkj2upf_exe ${sources})
|
||||
set_target_properties(qe_upftools_rrkj2upf_exe PROPERTIES OUTPUT_NAME rrkj2upf.x)
|
||||
target_link_libraries(qe_upftools_rrkj2upf_exe
|
||||
PRIVATE
|
||||
QE::Modules)
|
||||
|
||||
###########################################################
|
||||
# upf2casino.x
|
||||
###########################################################
|
||||
set(sources
|
||||
upf2casino.f90
|
||||
vanderbilt.f90
|
||||
write_upf.f90
|
||||
casino_pp.f90
|
||||
)
|
||||
qe_add_executable(qe_upftools_upf2casino_exe ${sources})
|
||||
set_target_properties(qe_upftools_upf2casino_exe PROPERTIES OUTPUT_NAME upf2casino.x)
|
||||
target_link_libraries(qe_upftools_upf2casino_exe
|
||||
PRIVATE
|
||||
QE::Modules)
|
||||
|
||||
###########################################################
|
||||
# uspp2upf.x
|
||||
###########################################################
|
||||
set(sources
|
||||
uspp2upf.f90
|
||||
vanderbilt.f90
|
||||
write_upf.f90
|
||||
)
|
||||
qe_add_executable(qe_upftools_uspp2upf_exe ${sources})
|
||||
set_target_properties(qe_upftools_uspp2upf_exe PROPERTIES OUTPUT_NAME uspp2upf.x)
|
||||
target_link_libraries(qe_upftools_uspp2upf_exe
|
||||
PRIVATE
|
||||
QE::Modules)
|
||||
|
||||
###########################################################
|
||||
# vdb2upf.x
|
||||
###########################################################
|
||||
set(sources
|
||||
vdb2upf.f90
|
||||
vanderbilt.f90
|
||||
write_upf.f90
|
||||
)
|
||||
qe_add_executable(qe_upftools_vdb2upf_exe ${sources})
|
||||
set_target_properties(qe_upftools_vdb2upf_exe PROPERTIES OUTPUT_NAME vdb2upf.x)
|
||||
target_link_libraries(qe_upftools_vdb2upf_exe
|
||||
PRIVATE
|
||||
QE::Modules)
|
||||
|
||||
###########################################################
|
||||
# virtual_v2.x
|
||||
###########################################################
|
||||
set(sources virtual_v2.f90)
|
||||
qe_add_executable(qe_upftools_virtualv2_exe ${sources})
|
||||
set_target_properties(qe_upftools_virtualv2_exe PROPERTIES OUTPUT_NAME virtual_v2.x)
|
||||
target_link_libraries(qe_upftools_virtualv2_exe
|
||||
PRIVATE
|
||||
QE::Modules)
|
||||
|
||||
###########################################################
|
||||
# interpolate.x
|
||||
###########################################################
|
||||
set(sources
|
||||
interpolate.f90
|
||||
vanderbilt.f90
|
||||
write_upf.f90
|
||||
)
|
||||
qe_add_executable(qe_upftools_interpolate_exe ${sources})
|
||||
set_target_properties(qe_upftools_interpolate_exe PROPERTIES OUTPUT_NAME interpolate.x)
|
||||
target_link_libraries(qe_upftools_interpolate_exe
|
||||
PRIVATE
|
||||
QE::Modules)
|
||||
|
||||
###########################################################
|
||||
# hgh2qe.x
|
||||
###########################################################
|
||||
set(sources
|
||||
HGH2QE/hgh2qe.f90
|
||||
HGH2QE/lininterpol.f90
|
||||
)
|
||||
qe_add_executable(qe_upftools_hgh2qelininterpol_gh2qe_exe ${sources})
|
||||
set_target_properties(qe_upftools_hgh2qelininterpol_gh2qe_exe PROPERTIES OUTPUT_NAME hgh2qe_lininterpol.x)
|
||||
target_link_libraries(qe_upftools_hgh2qelininterpol_gh2qe_exe
|
||||
PRIVATE
|
||||
QE::Modules)
|
||||
|
||||
###########################################################
|
||||
|
||||
qe_install_targets(
|
||||
qe_upftools_extractcore_exe
|
||||
qe_upftools_casino2upf_exe
|
||||
qe_upftools_upf2upf2_exe
|
||||
qe_upftools_cpmd2upf_exe
|
||||
qe_upftools_fhi2upf_exe
|
||||
qe_upftools_fpmd2upf_exe
|
||||
qe_upftools_ncpp2upf_exe
|
||||
qe_upftools_oldcp2upf_exe
|
||||
qe_upftools_readupf_exe
|
||||
qe_upftools_readupftofile_exe
|
||||
qe_upftools_fixupf_exe
|
||||
qe_upftools_rrkj2upf_exe
|
||||
qe_upftools_upf2casino_exe
|
||||
qe_upftools_uspp2upf_exe
|
||||
qe_upftools_vdb2upf_exe
|
||||
qe_upftools_virtualv2_exe
|
||||
qe_upftools_interpolate_exe
|
||||
qe_upftools_hgh2qelininterpol_gh2qe_exe
|
||||
)
|
||||
Loading…
Reference in New Issue