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official 6.3
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@dceresoli
dceresoli committed Nov 26, 2018
1 parent 16aa945 commit 7046dac
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Showing 5 changed files with 115 additions and 111 deletions.
5 changes: 3 additions & 2 deletions src/Makefile.in
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Expand Up @@ -20,10 +20,11 @@ LIBOBJS = $(QE_SOURCE)/clib/clib.a $(QE_SOURCE)/iotk/src/libiotk.a
QEMODS = $(QE_SOURCE)/Modules/libqemod.a \
$(QE_SOURCE)/KS_Solvers/Davidson/libdavid.a \
$(QE_SOURCE)/KS_Solvers/CG/libcg.a \
$(QE_SOURCE)/KS_Solvers/PPCG/libppcg.a \
$(QE_SOURCE)/FFTXlib/libqefft.a \
$(QE_SOURCE)/LAXlib/libqela.a \
$(QE_SOURCE)/UtilXlib/libutil.a
# $(QE_SOURCE)/KS_Solvers/PPCG/libppcg.a

PWOBJS = $(QE_SOURCE)/PW/src/libpw.a

all: version tddft.x
Expand All @@ -35,7 +36,7 @@ tddft_version.f90: version


tddft.x: $(TDDFT_OBJS) $(PWOBJS) $(QEMODS) $(LIBOBJS)
$(LD) $(LDFLAGS) -o $@ $(TDDFT_OBJS) $(PWOBJS) $(QEMODS) $(LIBOBJS) $(QELIBS)
$(LD) $(LDFLAGS) -o $@ $(TDDFT_OBJS) $(PWOBJS) $(QEMODS) $(LIBOBJS) $(LIBS)
(cd ../bin; ln -sf ../src/tddft.x .)

clean:
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2 changes: 1 addition & 1 deletion src/apply_efield.f90
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Expand Up @@ -23,7 +23,7 @@ SUBROUTINE apply_electric_field(tddft_psi)
USE klist, ONLY : igk_k, ngk
USE io_files, ONLY : nwordwfc, iunwfc
USE buffers, ONLY : save_buffer
USE wavefunctions, ONLY : evc
USE wavefunctions_module, ONLY : evc
USE fft_base, ONLY : dffts
USE fft_interfaces, ONLY : invfft, fwfft
USE tddft_module
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215 changes: 109 additions & 106 deletions src/make.depend
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@@ -1,115 +1,118 @@
apply_efield.o : /home/ceresoli/Codes/q-e/FFTXlib/fft_interfaces.o
apply_efield.o : /home/ceresoli/Codes/q-e/Modules/cell_base.o
apply_efield.o : /home/ceresoli/Codes/q-e/Modules/fft_base.o
apply_efield.o : /home/ceresoli/Codes/q-e/Modules/io_files.o
apply_efield.o : /home/ceresoli/Codes/q-e/Modules/ions_base.o
apply_efield.o : /home/ceresoli/Codes/q-e/Modules/kind.o
apply_efield.o : /home/ceresoli/Codes/q-e/Modules/mp_global.o
apply_efield.o : /home/ceresoli/Codes/q-e/Modules/wavefunctions.o
apply_efield.o : /home/ceresoli/Codes/q-e/PW/src/buffers.o
apply_efield.o : /home/ceresoli/Codes/q-e/PW/src/pwcom.o
apply_efield.o : /home/ceresoli/Codes/q-e/UtilXlib/mp.o
apply_efield.o : /home/ceresoli/Codes/qe-6.3/FFTXlib/fft_interfaces.o
apply_efield.o : /home/ceresoli/Codes/qe-6.3/Modules/cell_base.o
apply_efield.o : /home/ceresoli/Codes/qe-6.3/Modules/fft_base.o
apply_efield.o : /home/ceresoli/Codes/qe-6.3/Modules/io_files.o
apply_efield.o : /home/ceresoli/Codes/qe-6.3/Modules/ions_base.o
apply_efield.o : /home/ceresoli/Codes/qe-6.3/Modules/kind.o
apply_efield.o : /home/ceresoli/Codes/qe-6.3/Modules/mp_global.o
apply_efield.o : /home/ceresoli/Codes/qe-6.3/Modules/wavefunctions.o
apply_efield.o : /home/ceresoli/Codes/qe-6.3/PW/src/buffers.o
apply_efield.o : /home/ceresoli/Codes/qe-6.3/PW/src/pwcom.o
apply_efield.o : /home/ceresoli/Codes/qe-6.3/UtilXlib/mp.o
apply_efield.o : tddft_module.o
molecule_operators.o : /home/ceresoli/Codes/q-e/Modules/cell_base.o
molecule_operators.o : /home/ceresoli/Codes/q-e/Modules/fft_base.o
molecule_operators.o : /home/ceresoli/Codes/q-e/Modules/ions_base.o
molecule_operators.o : /home/ceresoli/Codes/q-e/Modules/kind.o
molecule_operators.o : /home/ceresoli/Codes/q-e/Modules/mp_bands.o
molecule_operators.o : /home/ceresoli/Codes/q-e/Modules/mp_global.o
molecule_operators.o : /home/ceresoli/Codes/q-e/PW/src/pwcom.o
molecule_operators.o : /home/ceresoli/Codes/q-e/PW/src/scf_mod.o
molecule_operators.o : /home/ceresoli/Codes/q-e/UtilXlib/mp.o
molecule_operators.o : /home/ceresoli/Codes/qe-6.3/Modules/cell_base.o
molecule_operators.o : /home/ceresoli/Codes/qe-6.3/Modules/fft_base.o
molecule_operators.o : /home/ceresoli/Codes/qe-6.3/Modules/ions_base.o
molecule_operators.o : /home/ceresoli/Codes/qe-6.3/Modules/kind.o
molecule_operators.o : /home/ceresoli/Codes/qe-6.3/Modules/mp_bands.o
molecule_operators.o : /home/ceresoli/Codes/qe-6.3/Modules/mp_global.o
molecule_operators.o : /home/ceresoli/Codes/qe-6.3/PW/src/pwcom.o
molecule_operators.o : /home/ceresoli/Codes/qe-6.3/PW/src/scf_mod.o
molecule_operators.o : /home/ceresoli/Codes/qe-6.3/UtilXlib/mp.o
molecule_operators.o : tddft_module.o
molecule_optical_absorption.o : /home/ceresoli/Codes/q-e/FFTXlib/fft_interfaces.o
molecule_optical_absorption.o : /home/ceresoli/Codes/q-e/Modules/becmod.o
molecule_optical_absorption.o : /home/ceresoli/Codes/q-e/Modules/cell_base.o
molecule_optical_absorption.o : /home/ceresoli/Codes/q-e/Modules/control_flags.o
molecule_optical_absorption.o : /home/ceresoli/Codes/q-e/Modules/fft_base.o
molecule_optical_absorption.o : /home/ceresoli/Codes/q-e/Modules/io_files.o
molecule_optical_absorption.o : /home/ceresoli/Codes/q-e/Modules/io_global.o
molecule_optical_absorption.o : /home/ceresoli/Codes/q-e/Modules/ions_base.o
molecule_optical_absorption.o : /home/ceresoli/Codes/q-e/Modules/kind.o
molecule_optical_absorption.o : /home/ceresoli/Codes/q-e/Modules/mp_global.o
molecule_optical_absorption.o : /home/ceresoli/Codes/q-e/Modules/mp_pools.o
molecule_optical_absorption.o : /home/ceresoli/Codes/q-e/Modules/recvec.o
molecule_optical_absorption.o : /home/ceresoli/Codes/q-e/Modules/uspp.o
molecule_optical_absorption.o : /home/ceresoli/Codes/q-e/Modules/wavefunctions.o
molecule_optical_absorption.o : /home/ceresoli/Codes/q-e/PW/src/buffers.o
molecule_optical_absorption.o : /home/ceresoli/Codes/q-e/PW/src/ldaU.o
molecule_optical_absorption.o : /home/ceresoli/Codes/q-e/PW/src/pwcom.o
molecule_optical_absorption.o : /home/ceresoli/Codes/q-e/PW/src/scf_mod.o
molecule_optical_absorption.o : /home/ceresoli/Codes/q-e/UtilXlib/mp.o
molecule_optical_absorption.o : /home/ceresoli/Codes/qe-6.3/FFTXlib/fft_interfaces.o
molecule_optical_absorption.o : /home/ceresoli/Codes/qe-6.3/Modules/becmod.o
molecule_optical_absorption.o : /home/ceresoli/Codes/qe-6.3/Modules/cell_base.o
molecule_optical_absorption.o : /home/ceresoli/Codes/qe-6.3/Modules/control_flags.o
molecule_optical_absorption.o : /home/ceresoli/Codes/qe-6.3/Modules/fft_base.o
molecule_optical_absorption.o : /home/ceresoli/Codes/qe-6.3/Modules/io_files.o
molecule_optical_absorption.o : /home/ceresoli/Codes/qe-6.3/Modules/io_global.o
molecule_optical_absorption.o : /home/ceresoli/Codes/qe-6.3/Modules/ions_base.o
molecule_optical_absorption.o : /home/ceresoli/Codes/qe-6.3/Modules/kind.o
molecule_optical_absorption.o : /home/ceresoli/Codes/qe-6.3/Modules/mp_global.o
molecule_optical_absorption.o : /home/ceresoli/Codes/qe-6.3/Modules/mp_pools.o
molecule_optical_absorption.o : /home/ceresoli/Codes/qe-6.3/Modules/recvec.o
molecule_optical_absorption.o : /home/ceresoli/Codes/qe-6.3/Modules/uspp.o
molecule_optical_absorption.o : /home/ceresoli/Codes/qe-6.3/Modules/wavefunctions.o
molecule_optical_absorption.o : /home/ceresoli/Codes/qe-6.3/PW/src/buffers.o
molecule_optical_absorption.o : /home/ceresoli/Codes/qe-6.3/PW/src/ldaU.o
molecule_optical_absorption.o : /home/ceresoli/Codes/qe-6.3/PW/src/pwcom.o
molecule_optical_absorption.o : /home/ceresoli/Codes/qe-6.3/PW/src/scf_mod.o
molecule_optical_absorption.o : /home/ceresoli/Codes/qe-6.3/UtilXlib/mp.o
molecule_optical_absorption.o : tddft_module.o
tddft_cgsolver.o : /home/ceresoli/Codes/q-e/Modules/kind.o
tddft_cgsolver.o : /home/ceresoli/Codes/q-e/Modules/mp_pools.o
tddft_cgsolver.o : /home/ceresoli/Codes/q-e/UtilXlib/mp.o
tddft_ch_psi_all.o : /home/ceresoli/Codes/q-e/Modules/becmod.o
tddft_ch_psi_all.o : /home/ceresoli/Codes/q-e/Modules/kind.o
tddft_ch_psi_all.o : /home/ceresoli/Codes/q-e/Modules/mp_bands.o
tddft_ch_psi_all.o : /home/ceresoli/Codes/q-e/Modules/mp_pools.o
tddft_ch_psi_all.o : /home/ceresoli/Codes/q-e/Modules/uspp.o
tddft_ch_psi_all.o : /home/ceresoli/Codes/q-e/PW/src/pwcom.o
tddft_ch_psi_all.o : /home/ceresoli/Codes/q-e/UtilXlib/mp.o
stop_code.o : /home/ceresoli/Codes/qe-6.3/Modules/kind.o
stop_code.o : /home/ceresoli/Codes/qe-6.3/Modules/mp_global.o
stop_code.o : /home/ceresoli/Codes/qe-6.3/UtilXlib/parallel_include.o
tddft_cgsolver.o : /home/ceresoli/Codes/qe-6.3/Modules/kind.o
tddft_cgsolver.o : /home/ceresoli/Codes/qe-6.3/Modules/mp_pools.o
tddft_cgsolver.o : /home/ceresoli/Codes/qe-6.3/UtilXlib/mp.o
tddft_ch_psi_all.o : /home/ceresoli/Codes/qe-6.3/Modules/becmod.o
tddft_ch_psi_all.o : /home/ceresoli/Codes/qe-6.3/Modules/kind.o
tddft_ch_psi_all.o : /home/ceresoli/Codes/qe-6.3/Modules/mp_bands.o
tddft_ch_psi_all.o : /home/ceresoli/Codes/qe-6.3/Modules/mp_pools.o
tddft_ch_psi_all.o : /home/ceresoli/Codes/qe-6.3/Modules/uspp.o
tddft_ch_psi_all.o : /home/ceresoli/Codes/qe-6.3/PW/src/pwcom.o
tddft_ch_psi_all.o : /home/ceresoli/Codes/qe-6.3/UtilXlib/mp.o
tddft_ch_psi_all.o : tddft_module.o
tddft_main.o : /home/ceresoli/Codes/q-e/Modules/cell_base.o
tddft_main.o : /home/ceresoli/Codes/q-e/Modules/check_stop.o
tddft_main.o : /home/ceresoli/Codes/q-e/Modules/control_flags.o
tddft_main.o : /home/ceresoli/Codes/q-e/Modules/environment.o
tddft_main.o : /home/ceresoli/Codes/q-e/Modules/input_parameters.o
tddft_main.o : /home/ceresoli/Codes/q-e/Modules/io_files.o
tddft_main.o : /home/ceresoli/Codes/q-e/Modules/io_global.o
tddft_main.o : /home/ceresoli/Codes/q-e/Modules/ions_base.o
tddft_main.o : /home/ceresoli/Codes/q-e/Modules/kind.o
tddft_main.o : /home/ceresoli/Codes/q-e/Modules/mp_bands.o
tddft_main.o : /home/ceresoli/Codes/q-e/Modules/mp_global.o
tddft_main.o : /home/ceresoli/Codes/q-e/Modules/mp_pools.o
tddft_main.o : /home/ceresoli/Codes/q-e/Modules/mp_world.o
tddft_main.o : /home/ceresoli/Codes/q-e/Modules/noncol.o
tddft_main.o : /home/ceresoli/Codes/q-e/Modules/uspp.o
tddft_main.o : /home/ceresoli/Codes/q-e/PW/src/pwcom.o
tddft_main.o : /home/ceresoli/Codes/q-e/UtilXlib/mp.o
tddft_main.o : /home/ceresoli/Codes/q-e/iotk/src/iotk_module.o
tddft_main.o : /home/ceresoli/Codes/qe-6.3/Modules/cell_base.o
tddft_main.o : /home/ceresoli/Codes/qe-6.3/Modules/check_stop.o
tddft_main.o : /home/ceresoli/Codes/qe-6.3/Modules/control_flags.o
tddft_main.o : /home/ceresoli/Codes/qe-6.3/Modules/environment.o
tddft_main.o : /home/ceresoli/Codes/qe-6.3/Modules/input_parameters.o
tddft_main.o : /home/ceresoli/Codes/qe-6.3/Modules/io_files.o
tddft_main.o : /home/ceresoli/Codes/qe-6.3/Modules/io_global.o
tddft_main.o : /home/ceresoli/Codes/qe-6.3/Modules/ions_base.o
tddft_main.o : /home/ceresoli/Codes/qe-6.3/Modules/kind.o
tddft_main.o : /home/ceresoli/Codes/qe-6.3/Modules/mp_bands.o
tddft_main.o : /home/ceresoli/Codes/qe-6.3/Modules/mp_global.o
tddft_main.o : /home/ceresoli/Codes/qe-6.3/Modules/mp_pools.o
tddft_main.o : /home/ceresoli/Codes/qe-6.3/Modules/mp_world.o
tddft_main.o : /home/ceresoli/Codes/qe-6.3/Modules/noncol.o
tddft_main.o : /home/ceresoli/Codes/qe-6.3/Modules/uspp.o
tddft_main.o : /home/ceresoli/Codes/qe-6.3/PW/src/pwcom.o
tddft_main.o : /home/ceresoli/Codes/qe-6.3/UtilXlib/mp.o
tddft_main.o : /home/ceresoli/Codes/qe-6.3/iotk/src/iotk_module.o
tddft_main.o : tddft_module.o
tddft_main.o : tddft_version.o
tddft_module.o : /home/ceresoli/Codes/q-e/Modules/kind.o
tddft_routines.o : /home/ceresoli/Codes/q-e/Modules/constants.o
tddft_routines.o : /home/ceresoli/Codes/q-e/Modules/control_flags.o
tddft_routines.o : /home/ceresoli/Codes/q-e/Modules/fft_base.o
tddft_routines.o : /home/ceresoli/Codes/q-e/Modules/io_files.o
tddft_routines.o : /home/ceresoli/Codes/q-e/Modules/io_global.o
tddft_routines.o : /home/ceresoli/Codes/q-e/Modules/mp_global.o
tddft_routines.o : /home/ceresoli/Codes/q-e/Modules/mp_images.o
tddft_routines.o : /home/ceresoli/Codes/q-e/Modules/mp_world.o
tddft_routines.o : /home/ceresoli/Codes/q-e/Modules/noncol.o
tddft_routines.o : /home/ceresoli/Codes/q-e/Modules/uspp.o
tddft_routines.o : /home/ceresoli/Codes/q-e/PW/src/buffers.o
tddft_routines.o : /home/ceresoli/Codes/q-e/PW/src/ldaU.o
tddft_routines.o : /home/ceresoli/Codes/q-e/PW/src/pwcom.o
tddft_routines.o : /home/ceresoli/Codes/q-e/UtilXlib/mp.o
tddft_module.o : /home/ceresoli/Codes/qe-6.3/Modules/kind.o
tddft_routines.o : /home/ceresoli/Codes/qe-6.3/Modules/constants.o
tddft_routines.o : /home/ceresoli/Codes/qe-6.3/Modules/control_flags.o
tddft_routines.o : /home/ceresoli/Codes/qe-6.3/Modules/fft_base.o
tddft_routines.o : /home/ceresoli/Codes/qe-6.3/Modules/io_files.o
tddft_routines.o : /home/ceresoli/Codes/qe-6.3/Modules/io_global.o
tddft_routines.o : /home/ceresoli/Codes/qe-6.3/Modules/mp_global.o
tddft_routines.o : /home/ceresoli/Codes/qe-6.3/Modules/mp_images.o
tddft_routines.o : /home/ceresoli/Codes/qe-6.3/Modules/mp_world.o
tddft_routines.o : /home/ceresoli/Codes/qe-6.3/Modules/noncol.o
tddft_routines.o : /home/ceresoli/Codes/qe-6.3/Modules/uspp.o
tddft_routines.o : /home/ceresoli/Codes/qe-6.3/PW/src/buffers.o
tddft_routines.o : /home/ceresoli/Codes/qe-6.3/PW/src/ldaU.o
tddft_routines.o : /home/ceresoli/Codes/qe-6.3/PW/src/pwcom.o
tddft_routines.o : /home/ceresoli/Codes/qe-6.3/UtilXlib/mp.o
tddft_routines.o : tddft_module.o
tddft_setup.o : /home/ceresoli/Codes/q-e/Modules/atom.o
tddft_setup.o : /home/ceresoli/Codes/q-e/Modules/constants.o
tddft_setup.o : /home/ceresoli/Codes/q-e/Modules/fft_base.o
tddft_setup.o : /home/ceresoli/Codes/q-e/Modules/io_global.o
tddft_setup.o : /home/ceresoli/Codes/q-e/Modules/ions_base.o
tddft_setup.o : /home/ceresoli/Codes/q-e/Modules/kind.o
tddft_setup.o : /home/ceresoli/Codes/q-e/Modules/mp_pools.o
tddft_setup.o : /home/ceresoli/Codes/q-e/Modules/noncol.o
tddft_setup.o : /home/ceresoli/Codes/q-e/Modules/recvec.o
tddft_setup.o : /home/ceresoli/Codes/q-e/PW/src/newd.o
tddft_setup.o : /home/ceresoli/Codes/q-e/PW/src/pwcom.o
tddft_setup.o : /home/ceresoli/Codes/q-e/PW/src/scf_mod.o
tddft_setup.o : /home/ceresoli/Codes/q-e/PW/src/symm_base.o
tddft_setup.o : /home/ceresoli/Codes/q-e/UtilXlib/mp.o
tddft_setup.o : /home/ceresoli/Codes/qe-6.3/Modules/atom.o
tddft_setup.o : /home/ceresoli/Codes/qe-6.3/Modules/constants.o
tddft_setup.o : /home/ceresoli/Codes/qe-6.3/Modules/fft_base.o
tddft_setup.o : /home/ceresoli/Codes/qe-6.3/Modules/io_global.o
tddft_setup.o : /home/ceresoli/Codes/qe-6.3/Modules/ions_base.o
tddft_setup.o : /home/ceresoli/Codes/qe-6.3/Modules/kind.o
tddft_setup.o : /home/ceresoli/Codes/qe-6.3/Modules/mp_pools.o
tddft_setup.o : /home/ceresoli/Codes/qe-6.3/Modules/noncol.o
tddft_setup.o : /home/ceresoli/Codes/qe-6.3/Modules/recvec.o
tddft_setup.o : /home/ceresoli/Codes/qe-6.3/PW/src/newd.o
tddft_setup.o : /home/ceresoli/Codes/qe-6.3/PW/src/pwcom.o
tddft_setup.o : /home/ceresoli/Codes/qe-6.3/PW/src/scf_mod.o
tddft_setup.o : /home/ceresoli/Codes/qe-6.3/PW/src/symm_base.o
tddft_setup.o : /home/ceresoli/Codes/qe-6.3/UtilXlib/mp.o
tddft_setup.o : tddft_module.o
update_ham.o : /home/ceresoli/Codes/q-e/Modules/becmod.o
update_ham.o : /home/ceresoli/Codes/q-e/Modules/fft_base.o
update_ham.o : /home/ceresoli/Codes/q-e/Modules/io_global.o
update_ham.o : /home/ceresoli/Codes/q-e/Modules/kind.o
update_ham.o : /home/ceresoli/Codes/q-e/Modules/recvec.o
update_ham.o : /home/ceresoli/Codes/q-e/Modules/uspp.o
update_ham.o : /home/ceresoli/Codes/q-e/PW/src/ldaU.o
update_ham.o : /home/ceresoli/Codes/q-e/PW/src/newd.o
update_ham.o : /home/ceresoli/Codes/q-e/PW/src/pwcom.o
update_ham.o : /home/ceresoli/Codes/q-e/PW/src/scf_mod.o
update_ham.o : /home/ceresoli/Codes/qe-6.3/Modules/becmod.o
update_ham.o : /home/ceresoli/Codes/qe-6.3/Modules/fft_base.o
update_ham.o : /home/ceresoli/Codes/qe-6.3/Modules/io_global.o
update_ham.o : /home/ceresoli/Codes/qe-6.3/Modules/kind.o
update_ham.o : /home/ceresoli/Codes/qe-6.3/Modules/recvec.o
update_ham.o : /home/ceresoli/Codes/qe-6.3/Modules/uspp.o
update_ham.o : /home/ceresoli/Codes/qe-6.3/PW/src/ldaU.o
update_ham.o : /home/ceresoli/Codes/qe-6.3/PW/src/newd.o
update_ham.o : /home/ceresoli/Codes/qe-6.3/PW/src/pwcom.o
update_ham.o : /home/ceresoli/Codes/qe-6.3/PW/src/scf_mod.o
update_ham.o : tddft_module.o
2 changes: 1 addition & 1 deletion src/molecule_optical_absorption.f90
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Expand Up @@ -20,7 +20,7 @@ subroutine molecule_optical_absorption
USE io_files, ONLY : nwordwfc, iunwfc
USE ions_base, ONLY : nat, ntyp => nsp, ityp
USE cell_base, ONLY : at, bg, omega, tpiba, tpiba2, alat
USE wavefunctions, ONLY : evc
USE wavefunctions_module, ONLY : evc
USE klist, ONLY : nks, nkstot, wk, xk, nelec, ngk, igk_k
USE wvfct, ONLY : nbnd, npwx, wg, g2kin, current_k
USE lsda_mod, ONLY : current_spin, lsda, isk, nspin
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2 changes: 1 addition & 1 deletion src/tddft_version.f90
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Expand Up @@ -15,6 +15,6 @@ MODULE tddft_version
!
SAVE
!
CHARACTER (LEN=40) :: tddft_git_revision = "b8dfc15f868fb711f7b8a87731402da51c028e1b"
CHARACTER (LEN=40) :: tddft_git_revision = "16aa945bc2d3acb4eea90c782f4017d3ece6c0c3"
!
END MODULE tddft_version

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