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CMakeLists.txt
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CMakeLists.txt
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set(src_d3q
src/allocate_d3.f90
src/cmdline_param.f90
src/d2mxc.f90
src/d3_basis.f90
src/d3com.f90
src/d3_debug.f90
src/d3_exc.f90
src/d3_exc_gc.f90
src/d3_grid.f90
src/d3_h_psi.f90
src/d3_init.f90
src/d3_iofiles.f90
src/d3ionq.f90
src/d3matrix.f90
src/d3matrix_io2.f90
src/d3_nlcc.f90
src/d3_open.f90
src/d3_readin.f90
src/d3_recover.f90
src/d3_reset.f90
src/d3_restart.f90
src/d3_setlocq.f90
src/d3_setup.f90
src/d3_shuffle.f90
src/d3_symmetry.f90
src/d3_valence.f90
src/dpsi1dpsi2dv3.f90
src/dpsi1dv2dpsi3.f90
src/dq1rhodq23v.f90
src/dq_vscf.f90
src/drho_add_phase.f90
src/dvdpsi.f90
src/efermi_shift.f90
src/gen_dpdvp.f90
src/h_psiq.f90
src/incdrhoscf2.f90
src/print_clock_d3.f90
src/qstar_d3.f90
src/rhodq123v.f90
src/rotate_d3.f90
src/run_nscf_d3.f90
src/set_kplus3q.f90
src/setup_d3gc.f90
src/solve_linter_d3q.f90
src/stop_d3.f90
src/w_1gauss.f90
src/write_d3dyn.f90)
qe_add_library(qe_d3q ${src_d3q})
target_link_libraries(
qe_d3q
PRIVATE qe_modules
qe_lr_modules
qe_phonon_ph
qe_pw
qe_mpi_fortran
qe_upflib
qe_xclib
qe_fftx)
###########################################################
# d3q.x
###########################################################
set(src_d3q_x src/d3q.f90)
qe_add_executable(qe_d3q_exe ${src_d3q_x})
set_target_properties(qe_d3q_exe PROPERTIES OUTPUT_NAME d3q.x)
target_link_libraries(qe_d3q_exe
PRIVATE
qe_modules
qe_lr_modules
qe_phonon_ph
qe_pw
qe_lax
qe_xclib
qe_fftx
qe_d3q)
qe_install_targets(
# Libraries
qe_d3q
# Executables
qe_d3q_exe)
set (src_thermal2
thermal2/asr2.f90
thermal2/casimir.f90
thermal2/code_input.f90
thermal2/decompose_d2.f90
thermal2/decompose_zstar.f90
thermal2/dynbubble.f90
thermal2/eos.f90
thermal2/f3_bwfft.f90
thermal2/fc2_interp.f90
thermal2/fc3_interp.f90
thermal2/final_state.f90
thermal2/functions.f90
thermal2/gruneisen.f90
thermal2/harmonic.f90
thermal2/input_fc.f90
thermal2/isotopes.f90
thermal2/lebedev.f90
thermal2/linewidth.f90
thermal2/lmdif_p.f90
thermal2/mc_grids.f90
thermal2/merge_degenerate.f90
thermal2/more_constants.f90
thermal2/mpi_thermal.f90
thermal2/nanoclock.f90
thermal2/neutrons.f90
thermal2/nist_isotopes_db.f90
thermal2/overlap.f90
thermal2/ph_dos.f90
thermal2/ph_system.f90
thermal2/ph_velocity.f90
thermal2/posix_signal.f90
thermal2/q_grids.f90
thermal2/quter.f90
thermal2/read_md.f90
thermal2/rigid_d3.f90
thermal2/timers.f90
thermal2/variational_tk_symq.f90
thermal2/variational_tk.f90
thermal2/nanosec.c)
set (src_lmdif_lapack
minpack/lapackified/chkder.c
minpack/lapackified/dogleg.c
minpack/lapackified/enorm.c
minpack/lapackified/fdjac1.c
minpack/lapackified/fdjac2.c
minpack/lapackified/hybrbase.c
minpack/lapackified/hybrd1.c
minpack/lapackified/hybrd.c
minpack/lapackified/hybrj1.c
minpack/lapackified/hybrj.c
minpack/lapackified/lmbase.c
minpack/lapackified/lmder1.c
minpack/lapackified/lmder.c
minpack/lapackified/lmdif1.c
minpack/lapackified/lmdif.c
minpack/lapackified/lmpar.c
minpack/lapackified/qrsolv.c
minpack/lapackified/r1mpyq.c
minpack/lapackified/r1updt.c)
#qe_add_library(qe_lmdif_lapack ${src_lmdif_lapack})
qe_add_library(qe_thermal2 ${src_lmdif_lapack} ${src_thermal2})
target_link_libraries(
qe_thermal2
PRIVATE qe_modules
qe_lr_modules
qe_phonon_ph
qe_pw
qe_mpi_fortran
qe_upflib
qe_xclib
qe_fftx
qe_d3q)
#set_target_properties(qe_thermal2)
#library
qe_install_targets( qe_thermal2 )
##########################################################
# thermal2 list of binaries:
##########################################################
set(qe_thermal2_exe
lw
tk
qha
asr3
sqom
sparse
q2r
r2q
qq2rr
import_shengbte
recenter
interpolate2
db
rmzeu)
# tdph
# I do not understand how to get tdph to link correctly with lapackified
add_custom_target(qe_d3_thermal2
COMMENT
"phonon-phonon interactions")
foreach(exe IN ITEMS ${qe_thermal2_exe})
add_dependencies(qe_d3_thermal2 qe_d3_${exe}_exe)
set(d3_${exe}_x thermal2/PROGRAM_${exe}.f90)
qe_add_executable(qe_d3_${exe}_exe ${d3_${exe}_x})
set_target_properties(qe_d3_${exe}_exe PROPERTIES OUTPUT_NAME d3_${exe}.x)
target_link_libraries(qe_d3_${exe}_exe
PRIVATE
qe_thermal2
qe_modules
qe_lr_modules
qe_phonon_ph
qe_pw
qe_lax
qe_fftx
qe_d3q)
#library
qe_install_targets(qe_d3_${exe}_exe)
endforeach()
##########################################################
add_custom_target(d3q
DEPENDS
qe_d3q_exe
qe_d3_thermal2
COMMENT
"D3Q code to compute third derivative of total energy, and tools to compute phonon linewidth and thermal conductivity")