mirror of https://gitlab.com/QEF/q-e.git
83 lines
2.2 KiB
CMake
83 lines
2.2 KiB
CMake
set(src_neb
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src/bcast_file.f90
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src/compute_scf.f90
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src/engine_to_path_pos.f90
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src/engine_to_path_alat.f90
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src/engine_to_path_nat.f90
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src/engine_to_path_fix_atom_pos.f90
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src/engine_to_path_tot_charge.f90
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src/fcp_opt_routines.f90
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src/fcp_variables.f90
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src/gcscf_variables.f90
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src/neb_input.f90
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src/path_base.f90
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src/path_formats.f90
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src/path_gen_inputs.f90
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src/path_input_parameters_module.f90
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src/path_io_routines.f90
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src/path_io_tools.f90
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src/path_io_units_module.f90
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src/path_opt_routines.f90
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src/path_reparametrisation.f90
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src/path_read_cards_module.f90
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src/path_read_namelists_module.f90
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src/path_to_engine_fix_atom_pos.f90
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src/path_variables.f90
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src/set_defaults.f90
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src/stop_run_path.f90)
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qe_add_library(qe_neb ${src_neb})
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target_link_libraries(qe_neb
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PRIVATE
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qe_pw
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qe_modules
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qe_upflib
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qe_fftx
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qe_xclib)
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###########################################################
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# neb.x
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###########################################################
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set(src_neb_x src/neb.f90)
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qe_enable_cuda_fortran("${src_neb_x}")
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qe_add_executable(qe_neb_exe ${src_neb_x})
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set_target_properties(qe_neb_exe
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PROPERTIES
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OUTPUT_NAME neb.x)
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target_link_libraries(qe_neb_exe
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PRIVATE
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qe_pw
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qe_lax
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qe_modules
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qe_neb)
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###########################################################
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# path_interpolation.x
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###########################################################
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set(src_path_interpolation_x src/path_interpolation.f90)
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qe_add_executable(qe_neb_pathinterpolation_exe ${src_path_interpolation_x})
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set_target_properties(qe_neb_pathinterpolation_exe
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PROPERTIES
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OUTPUT_NAME path_interpolation.x)
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target_link_libraries(qe_neb_pathinterpolation_exe
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PRIVATE
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qe_modules
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qe_neb
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qe_upflib)
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###########################################################
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qe_install_targets(
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# Libraries
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qe_neb
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# Executables
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qe_neb_exe
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qe_neb_pathinterpolation_exe)
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add_custom_target(neb
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DEPENDS
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qe_neb_exe
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qe_neb_pathinterpolation_exe
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COMMENT
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"code for Nudged Elastic Band method")
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