diff --git a/src/Makefile.in b/src/Makefile.in index 076b62d..0ff3236 100644 --- a/src/Makefile.in +++ b/src/Makefile.in @@ -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 @@ -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: diff --git a/src/apply_efield.f90 b/src/apply_efield.f90 index 4074809..bb51008 100644 --- a/src/apply_efield.f90 +++ b/src/apply_efield.f90 @@ -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 diff --git a/src/make.depend b/src/make.depend index d77908b..575f5cd 100644 --- a/src/make.depend +++ b/src/make.depend @@ -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 diff --git a/src/molecule_optical_absorption.f90 b/src/molecule_optical_absorption.f90 index cc60d21..9aa9028 100644 --- a/src/molecule_optical_absorption.f90 +++ b/src/molecule_optical_absorption.f90 @@ -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 diff --git a/src/tddft_version.f90 b/src/tddft_version.f90 index 2c244c6..176de4d 100644 --- a/src/tddft_version.f90 +++ b/src/tddft_version.f90 @@ -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