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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@ -1,5 +1,4 @@
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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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@ -31,7 +30,6 @@ set(sources
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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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@ -58,20 +56,14 @@ set(sources
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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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powell.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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@ -79,22 +71,14 @@ set(sources
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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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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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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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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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@ -122,8 +106,9 @@ set(sources
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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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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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@ -144,7 +129,6 @@ set(sources
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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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@ -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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@ -19,6 +19,7 @@ set(sources
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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_calc_btq.f90
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@ -84,6 +85,7 @@ set(sources
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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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@ -104,6 +106,9 @@ set(sources
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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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@ -118,6 +123,8 @@ set(sources
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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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@ -232,7 +239,7 @@ set(sources
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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/hs_psi.f90)
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)
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qe_add_library(qe_pw ${sources})
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add_library(QE::PW ALIAS qe_pw)
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@ -247,6 +254,8 @@ target_link_libraries(qe_pw
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QE::KS_Solvers::CG
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QE::KS_Solvers::PPCG
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QE::KS_Solvers::ParO
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QE::upflib # TODO turn to vendorized library from MaX gitrepo ?
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QE::libbeef # FIXME will go together with libxc
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QE::Modules
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QE::FFTX
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QE::DFTD3
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@ -9,5 +9,5 @@ URL: https://gitlab.com/QEF/q-e.git
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Version: 6.5.0
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Requires: @PKGCONF_REQ_PUB@
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Cflags: -I"${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"${includedir}"/qe_xspectra_gipaw
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Cflags: -I"${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
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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
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@ -0,0 +1,50 @@
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set(sources
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atom.f90
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atomic_number.f90
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emend_upf.f90
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upf_erf.f90
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upf_utils.f90
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gth.f90
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pseudo_types.f90
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radial_grids.f90
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read_cpmd.f90
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read_fhi.f90
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read_ncpp.f90
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read_upf_new.f90
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read_upf_schema.f90
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read_upf_v1.f90
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read_upf_v2.f90
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read_uspp.f90
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splinelib.f90
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simpsn.f90
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upf.f90
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upf_auxtools.f90
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upf_const.f90
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upf_error.f90
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upf_free_unit.f90
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upf_invmat.f90
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upf_io.f90
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upf_kinds.f90
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upf_params.f90
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upf_parallel_include.f90
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upf_to_internal.f90
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uspp.f90
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write_upf.f90
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write_upf_new.f90
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write_upf_schema.f90
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write_upf_v2.f90
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xmltools.f90
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)
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qe_add_library(qe_upflib ${sources})
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add_library(QE::upflib ALIAS qe_upflib)
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target_link_libraries(qe_upflib
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PRIVATE
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QE::MPI_Fortran
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PUBLIC
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QE::FOX
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)
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###########################################################
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qe_install_targets(qe_upflib)
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@ -1,243 +0,0 @@
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###########################################################
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# extract_core.x
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###########################################################
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set(sources extract_core.f90)
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qe_add_executable(qe_upftools_extractcore_exe ${sources})
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set_target_properties(qe_upftools_extractcore_exe PROPERTIES OUTPUT_NAME extract_core.x)
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target_link_libraries(qe_upftools_extractcore_exe
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PRIVATE
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QE::Modules)
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|
||||
###########################################################
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# casino2upf.x
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###########################################################
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set(sources
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casino2upf.f90
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casino_pp.f90
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)
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qe_add_executable(qe_upftools_casino2upf_exe ${sources})
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set_target_properties(qe_upftools_casino2upf_exe PROPERTIES OUTPUT_NAME casino2upf.x)
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target_link_libraries(qe_upftools_casino2upf_exe
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PRIVATE
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QE::Modules)
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||||
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||||
###########################################################
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# upf2upf2.x
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###########################################################
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set(sources upf2upf2.f90)
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qe_add_executable(qe_upftools_upf2upf2_exe ${sources})
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set_target_properties(qe_upftools_upf2upf2_exe PROPERTIES OUTPUT_NAME upf2upf2.x)
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target_link_libraries(qe_upftools_upf2upf2_exe
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PRIVATE
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QE::Modules)
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||||
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||||
###########################################################
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# cpmd2upf.x
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###########################################################
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set(sources cpmd2upf.f90)
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qe_add_executable(qe_upftools_cpmd2upf_exe ${sources})
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set_target_properties(qe_upftools_cpmd2upf_exe PROPERTIES OUTPUT_NAME cpmd2upf.x)
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target_link_libraries(qe_upftools_cpmd2upf_exe
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PRIVATE
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QE::Modules)
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###########################################################
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# fhi2upf.x
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###########################################################
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set(sources fhi2upf.f90)
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qe_add_executable(qe_upftools_fhi2upf_exe ${sources})
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set_target_properties(qe_upftools_fhi2upf_exe PROPERTIES OUTPUT_NAME fhi2upf.x)
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target_link_libraries(qe_upftools_fhi2upf_exe
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PRIVATE
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QE::Modules)
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||||
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||||
###########################################################
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||||
# fpmd2upf.x
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||||
###########################################################
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set(sources
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fpmd2upf.f90
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||||
vanderbilt.f90
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||||
write_upf.f90
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||||
read_upf.f90
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||||
casino_pp.f90
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||||
)
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qe_add_executable(qe_upftools_fpmd2upf_exe ${sources})
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||||
set_target_properties(qe_upftools_fpmd2upf_exe PROPERTIES OUTPUT_NAME fpmd2upf.x)
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||||
target_link_libraries(qe_upftools_fpmd2upf_exe
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PRIVATE
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||||
QE::Modules)
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||||
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||||
###########################################################
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||||
# ncpp2upf.x
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||||
###########################################################
|
||||
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