mirror of
https://github.com/TREX-CoE/irpjast.git
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Added CHAMP vmc CMakeLists.txt
This commit is contained in:
Panadestein
parent
5bb7336871
commit
5349158d84
237
CMakeLists.txt
Normal file
237
CMakeLists.txt
Normal file
@ -0,0 +1,237 @@
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if (MPI_Fortran_FOUND)
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# Source files
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file(GLOB VMC_SOURCE *.f)
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file(GLOB VMC90_SOURCE optgeo_coords_int.f90 optgeo_hessian.f90 optgeo_convcartzmat.f90 regterg.f90 olbfgs.f90 davidson_wrap.f90)
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set(DAVIDSON_SOURCE array_utils.f90 numeric_kinds.f90 lapack_wrapper.f90 jacobi_davidson.f90)
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set_source_files_properties(VMC90_SOURCE PROPERTIES COMPILE_FLAGS "-check bounds -g -traceback")
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if (NOT ENABLE_QMMM)
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message(STATUS "QMMM is NOT enabled!")
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endif()
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if (NOT ENABLE_PERIODIC)
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message(STATUS "PERIODIC is NOT enabled!")
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list(REMOVE_ITEM VMC_SOURCE
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${CMAKE_CURRENT_SOURCE_DIR}/pw_find_image.f
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${CMAKE_CURRENT_SOURCE_DIR}/pw_ewald.f
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${CMAKE_CURRENT_SOURCE_DIR}/pw_orbitals.f
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${CMAKE_CURRENT_SOURCE_DIR}/pw_orbitals_e.f
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${CMAKE_CURRENT_SOURCE_DIR}/pw_read.f)
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endif()
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include(${CMAKE_MODULE_PATH}/FortranFormat.cmake)
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formatFortran("${VMC_SOURCE}") # Set Fixed format property
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# --------------------------------------------
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# creates object library shared for all binaries
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# --------------------------------------------
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set(SHARED_SOURCE
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${CMAKE_CURRENT_SOURCE_DIR}/pot_local.f
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${CMAKE_CURRENT_SOURCE_DIR}/pcm_3dgrid.f
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${CMAKE_CURRENT_SOURCE_DIR}/strech.f
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${CMAKE_CURRENT_SOURCE_DIR}/slm.f
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${CMAKE_CURRENT_SOURCE_DIR}/jastrow.f
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${CMAKE_CURRENT_SOURCE_DIR}/jassav.f
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${CMAKE_CURRENT_SOURCE_DIR}/gammai.f
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${CMAKE_CURRENT_SOURCE_DIR}/sites.f
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${CMAKE_CURRENT_SOURCE_DIR}/deriv_nonloc.f
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${CMAKE_CURRENT_SOURCE_DIR}/splfit.f
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${CMAKE_CURRENT_SOURCE_DIR}/readps.f
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${CMAKE_CURRENT_SOURCE_DIR}/nonloc.f
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${CMAKE_CURRENT_SOURCE_DIR}/deriv_jastrow4.f
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${CMAKE_CURRENT_SOURCE_DIR}/qmmm_placeholder.f
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${CMAKE_CURRENT_SOURCE_DIR}/efield.f
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${CMAKE_CURRENT_SOURCE_DIR}/nodes_distance.f
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${CMAKE_CURRENT_SOURCE_DIR}/hpsie.f
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${CMAKE_CURRENT_SOURCE_DIR}/verify_orbitals.f
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${CMAKE_CURRENT_SOURCE_DIR}/properties.f
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${CMAKE_CURRENT_SOURCE_DIR}/multideterminante.f
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${CMAKE_CURRENT_SOURCE_DIR}/multideterminant.f
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${CMAKE_CURRENT_SOURCE_DIR}/pcm.f
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${CMAKE_CURRENT_SOURCE_DIR}/jastrowe.f
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${CMAKE_CURRENT_SOURCE_DIR}/write_orb_loc.f
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${CMAKE_CURRENT_SOURCE_DIR}/cuspexact4.f
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${CMAKE_CURRENT_SOURCE_DIR}/optwf_matrix_corsamp.f
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${CMAKE_CURRENT_SOURCE_DIR}/optwf_lin_matrix.f
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${CMAKE_CURRENT_SOURCE_DIR}/optwf_lib.f
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${CMAKE_CURRENT_SOURCE_DIR}/matinv.f
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${CMAKE_CURRENT_SOURCE_DIR}/scale_dist.f
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${CMAKE_CURRENT_SOURCE_DIR}/orbitals.f
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${CMAKE_CURRENT_SOURCE_DIR}/readps_gauss.f
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${CMAKE_CURRENT_SOURCE_DIR}/determinante_psit.f
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${CMAKE_CURRENT_SOURCE_DIR}/readps_tm.f
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${CMAKE_CURRENT_SOURCE_DIR}/pot.f
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${CMAKE_CURRENT_SOURCE_DIR}/cuspinit4.f
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${CMAKE_CURRENT_SOURCE_DIR}/mmpol.f
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${CMAKE_CURRENT_SOURCE_DIR}/p2prog.f
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${CMAKE_CURRENT_SOURCE_DIR}/basis_fnse_vgl.f
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${CMAKE_CURRENT_SOURCE_DIR}/determinant_psit.f
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${CMAKE_CURRENT_SOURCE_DIR}/determinant.f
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${CMAKE_CURRENT_SOURCE_DIR}/determinante.f
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${CMAKE_CURRENT_SOURCE_DIR}/nonloc_pot.f
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${CMAKE_CURRENT_SOURCE_DIR}/pw_placeholder.f
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${CMAKE_CURRENT_SOURCE_DIR}/basis_fns_vgl.f
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${CMAKE_CURRENT_SOURCE_DIR}/jastrow_num.f
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${CMAKE_CURRENT_SOURCE_DIR}/bxmatrices.f
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${CMAKE_CURRENT_SOURCE_DIR}/deriv_nonlpsi.f
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${CMAKE_CURRENT_SOURCE_DIR}/force_analytic.f
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${CMAKE_CURRENT_SOURCE_DIR}/nonlpsi.f
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${CMAKE_CURRENT_SOURCE_DIR}/basis_norm.f
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${CMAKE_CURRENT_SOURCE_DIR}/psi.f
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${CMAKE_CURRENT_SOURCE_DIR}/rotqua.f
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${CMAKE_CURRENT_SOURCE_DIR}/misc_grdnts.f
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${CMAKE_CURRENT_SOURCE_DIR}/spline.f
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${CMAKE_CURRENT_SOURCE_DIR}/spline2.f
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${CMAKE_CURRENT_SOURCE_DIR}/read_bas_num.f
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${CMAKE_CURRENT_SOURCE_DIR}/store_diag_hs.f
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${CMAKE_CURRENT_SOURCE_DIR}/rannyu.f
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${CMAKE_CURRENT_SOURCE_DIR}/3dgrid_orbitals.f
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${CMAKE_CURRENT_SOURCE_DIR}/readps_champ.f
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${CMAKE_CURRENT_SOURCE_DIR}/distances.f
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${CMAKE_CURRENT_SOURCE_DIR}/multiply_slmi_mderiv.f
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${CMAKE_CURRENT_SOURCE_DIR}/basis_fnse_vg.f
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${CMAKE_CURRENT_SOURCE_DIR}/read_input.f
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${CMAKE_CURRENT_SOURCE_DIR}/jastrow4.f
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${CMAKE_CURRENT_SOURCE_DIR}/hpsi.f
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${CMAKE_CURRENT_SOURCE_DIR}/jastrow4e.f
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${CMAKE_CURRENT_SOURCE_DIR}/3dgrid.f
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${CMAKE_CURRENT_SOURCE_DIR}/detsav.f
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${CMAKE_CURRENT_SOURCE_DIR}/basis_fnse_v.f
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${CMAKE_CURRENT_SOURCE_DIR}/optgeo_convcartzmat.f90
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${CMAKE_CURRENT_SOURCE_DIR}/optgeo_coords_int.f90
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${CMAKE_CURRENT_SOURCE_DIR}/optgeo_hessian.f90
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${CMAKE_CURRENT_SOURCE_DIR}/optgeo_lib.f
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${CMAKE_CURRENT_SOURCE_DIR}/optjas.f
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${CMAKE_CURRENT_SOURCE_DIR}/optorb.f
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${CMAKE_CURRENT_SOURCE_DIR}/optci.f
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${CMAKE_CURRENT_SOURCE_DIR}/optx_orb_ci.f
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${CMAKE_CURRENT_SOURCE_DIR}/optx_jas_ci.f
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${CMAKE_CURRENT_SOURCE_DIR}/optx_jas_orb.f
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${CMAKE_CURRENT_SOURCE_DIR}/optwf_handle_wf.f
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${CMAKE_CURRENT_SOURCE_DIR}/optwf_sr_more.f
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${CMAKE_CURRENT_SOURCE_DIR}/optx_jas_ci_reduce.f
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${CMAKE_CURRENT_SOURCE_DIR}/optx_jas_orb_reduce.f
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${CMAKE_CURRENT_SOURCE_DIR}/optx_orb_ci_reduce.f
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${CMAKE_CURRENT_SOURCE_DIR}/optci_reduce.f
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${CMAKE_CURRENT_SOURCE_DIR}/optjas_reduce.f
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${CMAKE_CURRENT_SOURCE_DIR}/optorb_reduce.f
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${CMAKE_CURRENT_SOURCE_DIR}/finwrt_more.f
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${CMAKE_CURRENT_SOURCE_DIR}/error.f
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${CMAKE_CURRENT_SOURCE_DIR}/jastrow_transirp.f
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${CMAKE_CURRENT_SOURCE_DIR}/irp_stack.irp.F90
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${CMAKE_CURRENT_SOURCE_DIR}/jastrow_jee.irp.module.F90
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${CMAKE_CURRENT_SOURCE_DIR}/jastrow.irp.module.F90
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${CMAKE_CURRENT_SOURCE_DIR}/jastrow_input.irp.module.F90
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${CMAKE_CURRENT_SOURCE_DIR}/jastrow_rescaledist.irp.module.F90
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${CMAKE_CURRENT_SOURCE_DIR}/jastrow_provider.irp.module.F90
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${CMAKE_CURRENT_SOURCE_DIR}/jastrow_jen.irp.module.F90
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${CMAKE_CURRENT_SOURCE_DIR}/jastrow_jen.irp.F90
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${CMAKE_CURRENT_SOURCE_DIR}/jastrow_jeen.irp.module.F90
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${CMAKE_CURRENT_SOURCE_DIR}/jastrow_jeen.irp.F90
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${CMAKE_CURRENT_SOURCE_DIR}/jastrow_jee.irp.F90
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${CMAKE_CURRENT_SOURCE_DIR}/jastrow_rescaledist.irp.F90
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${CMAKE_CURRENT_SOURCE_DIR}/jastrow.irp.F90
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${CMAKE_CURRENT_SOURCE_DIR}/jastrow_input.irp.F90
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${CMAKE_CURRENT_SOURCE_DIR}/jastrow_provider.irp.F90
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${CMAKE_CURRENT_SOURCE_DIR}/irp_touches.irp.F90
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${INPUT_DIR}/p2_defaults.f
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${INPUT_DIR}/p2etc.f
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${INPUT_DIR}/p2nmcheck.f)
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add_library(shared_objects OBJECT ${SHARED_SOURCE})
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target_include_directories(shared_objects
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PUBLIC
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${CMAKE_SOURCE_DIR}/src/include
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${CMAKE_SOURCE_DIR}/src/input)
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target_compile_options(shared_objects
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PRIVATE
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${Fortran_FLAGS}
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"$<$<CONFIG:Debug>:${Fortan_FLAGS_DEBUG}>")
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add_dependencies(shared_objects generate-p2)
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foreach(s ${SHARED_SOURCE})
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list(REMOVE_ITEM VMC_SOURCE ${s})
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endforeach(s)
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foreach(s ${SHARED_SOURCE})
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list(REMOVE_ITEM VMC90_SOURCE ${s})
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endforeach(s)
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# --------------------------------------------
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# Fortran Modules
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# --------------------------------------------
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add_library(vmc_modules optgeo_convcartzmat.f90 optgeo_coords_int.f90 optgeo_hessian.f90 olbfgs.f90)
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# --------------------------------------------
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# Compile and link executable
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# --------------------------------------------
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add_executable(vmc.mov1
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$<TARGET_OBJECTS:shared_objects>
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# source that is not already included in the objects
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${VMC_SOURCE}
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${DAVIDSON_SOURCE}
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${VMC90_SOURCE})
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# Add headers
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target_include_directories(vmc.mov1
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PUBLIC
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${CMAKE_SOURCE_DIR}/src/include)
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# compilation
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target_compile_options(vmc.mov1
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PRIVATE
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${Fortran_FLAGS}
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"$<$<CONFIG:Debug>:${Fortan_FLAGS_DEBUG}>"
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)
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target_link_libraries(vmc.mov1
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vmc_modules
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cyrus pspline
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${LINEAR_ALGEBRA})
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# --------------------------------------------
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# Everything related to miniparser p2
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# --------------------------------------------
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add_custom_command(
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OUTPUT
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${INPUT_DIR}/p2nmcheck.f
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OUTPUT
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${CMAKE_CURRENT_SOURCE_DIR}/p2prog.f
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WORKING_DIRECTORY
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${CMAKE_CURRENT_SOURCE_DIR}
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COMMAND
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${INPUT_DIR}/inpt.awk -v p2file=commands.p2 -v logf=${INPUT_DIR}/commands.log ${CMAKE_CURRENT_SOURCE_DIR}/read_input.f
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COMMAND
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cat commands.p2 ${INPUT_DIR}/end.p2 ${INPUT_DIR}/auto.p2 > all.p2
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COMMAND
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${INPUT_DIR}/genp2_defaults.awk -v ofile=${CMAKE_CURRENT_SOURCE_DIR}/p2prog.f all.p2 > genp2.log
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COMMAND
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${INPUT_DIR}/mkp2nmcheck.pl namelist.p2 > ${INPUT_DIR}/p2nmcheck.f
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VERBATIM
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)
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add_custom_target(
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generate-p2
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${CMAKE_COMMAND} -E echo "Generating p2 files."
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DEPENDS ${CMAKE_CURRENT_SOURCE_DIR}/p2prog.f
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DEPENDS ${INPUT_DIR}/p2nmcheck.f
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)
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set_source_files_properties(
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${INPUT_DIR}/p2nmcheck.f
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PROPERTIES GENERATED TRUE
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)
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set_source_files_properties(
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${CMAKE_CURRENT_SOURCE_DIR}/p2prog.f
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PROPERTIES GENERATED TRUE
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)
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endif()
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