diff --git a/CMakeLists.txt b/CMakeLists.txt index 71fba0809..6049b9a99 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -492,6 +492,7 @@ add_subdirectory(PWCOND) add_subdirectory(QHA) add_subdirectory(TDDFPT) add_subdirectory(XSpectra) +add_subdirectory(QEHeat) if(QE_ENABLE_DOC) add_subdirectory(Doc) endif() @@ -705,3 +706,8 @@ add_custom_target(epw qe_epw_exe COMMENT "electron-Phonon Coupling with wannier functions") +add_custom_target(all_currents + DEPENDS + qe_qeheat_exe + COMMENT + "QEHeat code to compute energy and electronic density currents") diff --git a/QEHeat/CMakeLists.txt b/QEHeat/CMakeLists.txt new file mode 100644 index 000000000..365df64d4 --- /dev/null +++ b/QEHeat/CMakeLists.txt @@ -0,0 +1,46 @@ +set(src_qeheat + src/traj_object.f90 + src/cpv_traj.f90 + src/test_h_psi_s_psi_commutator_Hx_psi.f90 + src/hartree_xc_mod.f90 + src/kohn_sham_mod.f90 + src/zero_mod.f90 + src/ionic_mod.f90 + src/project.f90 + src/init_us_3.f90 + src/ec_functionals.f90 + src/compute_charge.f90 + src/averages.f90 + src/scf_result.f90 +) + +qe_add_library(qe_qeheat ${src_qeheat}) +target_link_libraries(qe_qeheat + PRIVATE + qe_phonon_ph + qe_modules + qe_pw + qe_lr_modules + qe_hdf5_fortran + qe_openmp_fortran + qe_upflib + qe_fftx + qe_fox + qe_xclib +) + +set(src_all_currents_x src/all_currents.f90) +qe_enable_cuda_fortran("${src_all_currents_x}") +qe_add_executable(qe_qeheat_exe ${src_all_currents_x}) +set_target_properties(qe_qeheat_exe PROPERTIES OUTPUT_NAME all_currents.x) +target_link_libraries(qe_qeheat_exe + PRIVATE + qe_pw + qe_lax + qe_modules + qe_phonon_ph + qe_qeheat) + +qe_install_targets( + qe_qeheat_exe + )