2020-04-26 03:13:15 +08:00
|
|
|
atom_weight.o : kind.o
|
2017-07-26 19:15:20 +08:00
|
|
|
autopilot.o : ../UtilXlib/mp.o
|
2006-09-22 01:49:53 +08:00
|
|
|
autopilot.o : io_global.o
|
|
|
|
autopilot.o : kind.o
|
2013-10-07 03:09:46 +08:00
|
|
|
autopilot.o : mp_world.o
|
2006-09-22 01:49:53 +08:00
|
|
|
autopilot.o : parser.o
|
|
|
|
basic_algebra_routines.o : kind.o
|
2017-07-26 19:15:20 +08:00
|
|
|
becmod.o : ../UtilXlib/mp.o
|
2012-07-26 23:35:10 +08:00
|
|
|
becmod.o : control_flags.o
|
|
|
|
becmod.o : kind.o
|
2013-10-13 21:36:46 +08:00
|
|
|
becmod.o : mp_bands.o
|
2012-07-26 23:35:10 +08:00
|
|
|
becmod.o : noncol.o
|
|
|
|
becmod.o : recvec.o
|
2020-08-07 19:57:03 +08:00
|
|
|
becmod_gpu.o : becmod.o
|
|
|
|
becmod_gpu.o : control_flags.o
|
|
|
|
becmod_gpu.o : kind.o
|
|
|
|
becmod_subs_gpu.o : ../UtilXlib/device_util.o
|
|
|
|
becmod_subs_gpu.o : ../UtilXlib/mp.o
|
|
|
|
becmod_subs_gpu.o : becmod.o
|
|
|
|
becmod_subs_gpu.o : becmod_gpu.o
|
|
|
|
becmod_subs_gpu.o : control_flags.o
|
|
|
|
becmod_subs_gpu.o : kind.o
|
|
|
|
becmod_subs_gpu.o : mp_bands.o
|
|
|
|
becmod_subs_gpu.o : noncol.o
|
|
|
|
becmod_subs_gpu.o : recvec.o
|
2006-09-22 01:49:53 +08:00
|
|
|
bfgs_module.o : basic_algebra_routines.o
|
2010-04-21 01:12:42 +08:00
|
|
|
bfgs_module.o : cell_base.o
|
2006-09-22 01:49:53 +08:00
|
|
|
bfgs_module.o : constants.o
|
2016-01-20 18:34:27 +08:00
|
|
|
bfgs_module.o : invmat.o
|
2006-09-22 01:49:53 +08:00
|
|
|
bfgs_module.o : io_files.o
|
|
|
|
bfgs_module.o : kind.o
|
2013-02-26 18:03:47 +08:00
|
|
|
bspline.o : kind.o
|
2014-07-08 18:57:02 +08:00
|
|
|
bz_form.o : constants.o
|
|
|
|
bz_form.o : io_global.o
|
2013-09-23 19:37:08 +08:00
|
|
|
bz_form.o : kind.o
|
2006-09-22 01:49:53 +08:00
|
|
|
cell_base.o : constants.o
|
|
|
|
cell_base.o : control_flags.o
|
2016-01-20 18:34:27 +08:00
|
|
|
cell_base.o : invmat.o
|
2006-09-22 01:49:53 +08:00
|
|
|
cell_base.o : io_global.o
|
|
|
|
cell_base.o : kind.o
|
2017-07-28 04:29:08 +08:00
|
|
|
check_stop.o : ../UtilXlib/clocks_handler.o
|
2017-07-26 19:15:20 +08:00
|
|
|
check_stop.o : ../UtilXlib/mp.o
|
2006-09-22 01:49:53 +08:00
|
|
|
check_stop.o : io_files.o
|
|
|
|
check_stop.o : io_global.o
|
|
|
|
check_stop.o : kind.o
|
2013-10-13 21:36:46 +08:00
|
|
|
check_stop.o : mp_images.o
|
2010-02-09 03:25:34 +08:00
|
|
|
check_stop.o : set_signal.o
|
2017-07-26 19:15:20 +08:00
|
|
|
command_line_options.o : ../UtilXlib/mp.o
|
2013-01-28 17:21:12 +08:00
|
|
|
command_line_options.o : io_global.o
|
|
|
|
command_line_options.o : mp_world.o
|
2020-01-05 15:56:38 +08:00
|
|
|
compute_dipole.o : ../FFTXlib/fft_types.o
|
2017-07-26 19:15:20 +08:00
|
|
|
compute_dipole.o : ../UtilXlib/mp.o
|
2012-02-22 00:33:59 +08:00
|
|
|
compute_dipole.o : cell_base.o
|
|
|
|
compute_dipole.o : fft_base.o
|
|
|
|
compute_dipole.o : kind.o
|
2013-10-13 21:36:46 +08:00
|
|
|
compute_dipole.o : mp_bands.o
|
2006-09-22 01:49:53 +08:00
|
|
|
constants.o : kind.o
|
|
|
|
constraints_module.o : basic_algebra_routines.o
|
|
|
|
constraints_module.o : cell_base.o
|
|
|
|
constraints_module.o : constants.o
|
|
|
|
constraints_module.o : input_parameters.o
|
|
|
|
constraints_module.o : io_global.o
|
|
|
|
constraints_module.o : ions_base.o
|
|
|
|
constraints_module.o : kind.o
|
|
|
|
control_flags.o : kind.o
|
|
|
|
control_flags.o : parameters.o
|
2019-11-19 21:30:26 +08:00
|
|
|
correlation_gga.o : correlation_lda_lsda.o
|
2019-06-04 21:19:55 +08:00
|
|
|
correlation_gga.o : kind.o
|
2020-08-07 19:57:03 +08:00
|
|
|
correlation_gga_gpu.o : correlation_lda_lsda_gpu.o
|
|
|
|
correlation_gga_gpu.o : kind.o
|
2019-02-21 21:47:18 +08:00
|
|
|
correlation_lda_lsda.o : kind.o
|
2020-08-07 19:57:03 +08:00
|
|
|
correlation_lda_lsda_gpu.o : kind.o
|
2016-01-26 20:51:02 +08:00
|
|
|
cryst_to_car.o : kind.o
|
|
|
|
deviatoric.o : io_global.o
|
|
|
|
deviatoric.o : kind.o
|
Calculate vdW kernel on the fly: fourth commit
In this commit, the entire Quantum Espresso environment is updated so
that "make all" succeeds and produces functional codes. The resulting
codes were tested with the test-suite and all related tests passed. In
addition, I did some more extensive testing with van der Waals systems,
using the option "verbosity = 'high'" so that the non-local corr. energy
is written out explicitly; in all cases, results were identical to
qe-6.4.1 (also tested in parallel).
Overall, I updated 21 Fortran source files, mostly related to the
handling of the kernel file name(s). Modules/xc_rVV10.f90 saw more
substantial changes and now also computes the kernel on the fly. The
two routines PW/src/generate_rVV10_kernel_table.f90 and
PW/src/generate_vdW_kernel_table.f90 are now removed.
In addition, I updated the developer manual and the PW user guide. I
edited two Makefiles and ran "make depend", resulting in 6 changed
make.depend files. I updated 5 scripts and one README file, mostly
related to examples.
Finally, some of the reference files in the test suite and in some
examples had a rather old format and a "diff" after running those cases
shows unnecessarily many differences. I thus created new reference data
for the vdW cases in the test suite (running "make create-reference-pw")
and I updated the PHonon/examples/example16 and
PW/examples/vdwDF_example references (23 files updated, 11 files
deleted, and 6 files added; the file and directory structure of the
delta-scf calculations needed some more substantial updating). I also
updated PP/examples/ACF_example/reference_vdw-df-cx/atoms.out.
At this point I will do some final testing and cleaning-up of the code.
The next commit fill be the final commit.
2019-09-24 02:50:52 +08:00
|
|
|
dgcxc_drivers.o : constants.o
|
|
|
|
dgcxc_drivers.o : funct.o
|
2019-06-04 21:19:55 +08:00
|
|
|
dgcxc_drivers.o : kind.o
|
|
|
|
dgcxc_drivers.o : xc_gga_drivers.o
|
2017-03-22 22:16:08 +08:00
|
|
|
dist.o : cell_base.o
|
|
|
|
dist.o : constants.o
|
|
|
|
dist.o : io_global.o
|
|
|
|
dist.o : ions_base.o
|
|
|
|
dist.o : kind.o
|
2019-06-04 21:19:55 +08:00
|
|
|
dmxc_drivers.o : constants.o
|
2019-12-02 18:35:54 +08:00
|
|
|
dmxc_drivers.o : correlation_lda_lsda.o
|
|
|
|
dmxc_drivers.o : exchange_lda_lsda.o
|
2019-06-25 20:44:26 +08:00
|
|
|
dmxc_drivers.o : funct.o
|
2019-05-12 15:14:14 +08:00
|
|
|
dmxc_drivers.o : kind.o
|
2019-03-11 19:55:50 +08:00
|
|
|
dmxc_drivers.o : xc_lda_lsda_drivers.o
|
2016-01-26 20:51:02 +08:00
|
|
|
dylmr2.o : kind.o
|
2020-08-07 19:57:03 +08:00
|
|
|
dylmr2_gpu.o : kind.o
|
2006-09-22 01:49:53 +08:00
|
|
|
electrons_base.o : constants.o
|
|
|
|
electrons_base.o : io_global.o
|
|
|
|
electrons_base.o : kind.o
|
2020-03-29 22:43:46 +08:00
|
|
|
environment.o : command_line_options.o
|
2018-02-26 22:11:13 +08:00
|
|
|
environment.o : fox_init_module.o
|
2009-11-07 01:28:19 +08:00
|
|
|
environment.o : io_files.o
|
|
|
|
environment.o : io_global.o
|
|
|
|
environment.o : kind.o
|
2013-10-13 21:36:46 +08:00
|
|
|
environment.o : mp_bands.o
|
|
|
|
environment.o : mp_images.o
|
|
|
|
environment.o : mp_pools.o
|
|
|
|
environment.o : mp_world.o
|
2017-06-05 01:42:17 +08:00
|
|
|
environment.o : qeh5_module.o
|
2009-11-07 01:28:19 +08:00
|
|
|
environment.o : version.o
|
2016-01-26 20:51:02 +08:00
|
|
|
erf.o : kind.o
|
2019-06-04 15:26:24 +08:00
|
|
|
exchange_gga.o : kind.o
|
2020-08-07 19:57:03 +08:00
|
|
|
exchange_gga_gpu.o : kind.o
|
2019-02-21 21:47:18 +08:00
|
|
|
exchange_lda_lsda.o : constants.o
|
|
|
|
exchange_lda_lsda.o : kind.o
|
2020-08-07 19:57:03 +08:00
|
|
|
exchange_lda_lsda_gpu.o : constants.o
|
|
|
|
exchange_lda_lsda_gpu.o : kind.o
|
2016-01-26 20:51:02 +08:00
|
|
|
expint.o : kind.o
|
2015-07-30 19:48:07 +08:00
|
|
|
fcp_variables.o : kind.o
|
2020-01-05 15:56:38 +08:00
|
|
|
fd_gradient.o : ../FFTXlib/fft_types.o
|
2015-11-21 18:37:48 +08:00
|
|
|
fd_gradient.o : ../FFTXlib/scatter_mod.o
|
2017-07-26 19:15:20 +08:00
|
|
|
fd_gradient.o : ../UtilXlib/mp.o
|
2012-02-15 00:13:18 +08:00
|
|
|
fd_gradient.o : cell_base.o
|
|
|
|
fd_gradient.o : fft_base.o
|
|
|
|
fd_gradient.o : kind.o
|
2013-10-23 00:35:17 +08:00
|
|
|
fd_gradient.o : mp_bands.o
|
2016-08-06 17:09:42 +08:00
|
|
|
fft_base.o : ../FFTXlib/fft_smallbox_type.o
|
2015-11-21 18:37:48 +08:00
|
|
|
fft_base.o : ../FFTXlib/fft_types.o
|
2016-08-18 06:46:37 +08:00
|
|
|
fft_base.o : ../FFTXlib/stick_base.o
|
2017-07-26 19:15:20 +08:00
|
|
|
fft_base.o : ../UtilXlib/parallel_include.o
|
2018-01-03 16:23:48 +08:00
|
|
|
fft_rho.o : ../FFTXlib/fft_helper_subroutines.o
|
2017-05-16 23:00:18 +08:00
|
|
|
fft_rho.o : ../FFTXlib/fft_interfaces.o
|
2018-01-04 02:23:22 +08:00
|
|
|
fft_rho.o : ../FFTXlib/fft_types.o
|
2017-05-16 23:00:18 +08:00
|
|
|
fft_rho.o : control_flags.o
|
|
|
|
fft_rho.o : kind.o
|
2018-02-26 22:11:13 +08:00
|
|
|
fox_init_module.o : ../UtilXlib/mp.o
|
|
|
|
fox_init_module.o : io_global.o
|
|
|
|
fox_init_module.o : mp_images.o
|
2020-07-07 01:46:29 +08:00
|
|
|
funct.o : beef_interface.o
|
2010-03-17 20:01:22 +08:00
|
|
|
funct.o : io_global.o
|
|
|
|
funct.o : kind.o
|
2013-11-08 19:12:17 +08:00
|
|
|
funct.o : xc_rVV10.o
|
2011-04-27 23:18:18 +08:00
|
|
|
funct.o : xc_vdW_DF.o
|
2020-01-05 15:56:38 +08:00
|
|
|
generate_function.o : ../FFTXlib/fft_types.o
|
2017-07-26 19:15:20 +08:00
|
|
|
generate_function.o : ../UtilXlib/mp.o
|
2012-02-15 00:13:18 +08:00
|
|
|
generate_function.o : cell_base.o
|
|
|
|
generate_function.o : constants.o
|
|
|
|
generate_function.o : fft_base.o
|
2014-01-24 18:24:20 +08:00
|
|
|
generate_function.o : io_global.o
|
2012-02-15 00:13:18 +08:00
|
|
|
generate_function.o : kind.o
|
2013-10-13 21:36:46 +08:00
|
|
|
generate_function.o : mp_bands.o
|
2016-01-26 20:51:02 +08:00
|
|
|
generate_k_along_lines.o : kind.o
|
2018-02-14 20:48:37 +08:00
|
|
|
gradutils.o : ../FFTXlib/fft_helper_subroutines.o
|
2018-01-15 01:56:26 +08:00
|
|
|
gradutils.o : ../FFTXlib/fft_interfaces.o
|
|
|
|
gradutils.o : ../FFTXlib/fft_types.o
|
|
|
|
gradutils.o : cell_base.o
|
|
|
|
gradutils.o : fft_base.o
|
|
|
|
gradutils.o : kind.o
|
|
|
|
gradutils.o : recvec.o
|
2017-07-26 19:15:20 +08:00
|
|
|
gvecw.o : ../UtilXlib/mp.o
|
2016-01-14 02:33:08 +08:00
|
|
|
gvecw.o : kind.o
|
2017-07-26 19:15:20 +08:00
|
|
|
hdf5_qe.o : ../UtilXlib/mp.o
|
|
|
|
hdf5_qe.o : ../UtilXlib/parallel_include.o
|
2016-08-27 22:30:50 +08:00
|
|
|
hdf5_qe.o : io_files.o
|
|
|
|
hdf5_qe.o : kind.o
|
|
|
|
hdf5_qe.o : mp_world.o
|
2020-08-18 01:04:40 +08:00
|
|
|
inpfile.o : open_close_input_file.o
|
2006-09-22 01:49:53 +08:00
|
|
|
input_parameters.o : kind.o
|
|
|
|
input_parameters.o : parameters.o
|
2009-02-12 16:07:11 +08:00
|
|
|
input_parameters.o : wannier_new.o
|
2016-01-20 18:34:27 +08:00
|
|
|
invmat.o : kind.o
|
2017-07-26 19:15:20 +08:00
|
|
|
io_base.o : ../UtilXlib/mp.o
|
2018-06-30 16:17:10 +08:00
|
|
|
io_base.o : io_global.o
|
2016-08-25 15:13:40 +08:00
|
|
|
io_base.o : kind.o
|
|
|
|
io_base.o : mp_wave.o
|
2017-06-05 01:42:17 +08:00
|
|
|
io_base.o : qeh5_module.o
|
2018-06-30 16:17:10 +08:00
|
|
|
io_base.o : recvec.o
|
2018-03-15 04:23:26 +08:00
|
|
|
io_files.o : ../UtilXlib/mp.o
|
2006-09-22 01:49:53 +08:00
|
|
|
io_files.o : io_global.o
|
2010-06-13 19:29:12 +08:00
|
|
|
io_files.o : kind.o
|
2018-03-15 04:23:26 +08:00
|
|
|
io_files.o : mp_images.o
|
2006-09-22 01:49:53 +08:00
|
|
|
io_files.o : parameters.o
|
2018-03-15 04:23:26 +08:00
|
|
|
io_files.o : wrappers.o
|
2006-09-22 01:49:53 +08:00
|
|
|
ions_base.o : cell_base.o
|
|
|
|
ions_base.o : constants.o
|
|
|
|
ions_base.o : io_global.o
|
|
|
|
ions_base.o : kind.o
|
|
|
|
ions_base.o : parameters.o
|
|
|
|
ions_base.o : random_numbers.o
|
2017-06-30 16:43:06 +08:00
|
|
|
latgen.o : constants.o
|
2019-01-23 04:22:13 +08:00
|
|
|
latgen.o : io_global.o
|
2016-01-26 20:51:02 +08:00
|
|
|
latgen.o : kind.o
|
|
|
|
linpack.o : kind.o
|
2017-08-19 20:59:26 +08:00
|
|
|
mdiis.o : ../UtilXlib/mp.o
|
|
|
|
mdiis.o : kind.o
|
2016-01-26 20:51:02 +08:00
|
|
|
metagga.o : constants.o
|
2019-11-19 21:30:26 +08:00
|
|
|
metagga.o : correlation_gga.o
|
2019-12-02 18:35:54 +08:00
|
|
|
metagga.o : correlation_lda_lsda.o
|
|
|
|
metagga.o : exchange_lda_lsda.o
|
2016-01-26 20:51:02 +08:00
|
|
|
metagga.o : kind.o
|
2020-08-07 19:57:03 +08:00
|
|
|
metagga_gpu.o : constants.o
|
|
|
|
metagga_gpu.o : correlation_gga_gpu.o
|
|
|
|
metagga_gpu.o : correlation_lda_lsda_gpu.o
|
|
|
|
metagga_gpu.o : exchange_lda_lsda_gpu.o
|
|
|
|
metagga_gpu.o : kind.o
|
2017-07-26 19:15:20 +08:00
|
|
|
mm_dispersion.o : ../UtilXlib/mp.o
|
2009-06-15 03:05:55 +08:00
|
|
|
mm_dispersion.o : cell_base.o
|
2017-10-04 13:33:56 +08:00
|
|
|
mm_dispersion.o : constants.o
|
2009-06-15 03:05:55 +08:00
|
|
|
mm_dispersion.o : io_global.o
|
|
|
|
mm_dispersion.o : ions_base.o
|
|
|
|
mm_dispersion.o : kind.o
|
2013-10-13 21:36:46 +08:00
|
|
|
mm_dispersion.o : mp_images.o
|
2015-07-30 19:48:07 +08:00
|
|
|
mm_dispersion.o : parameters.o
|
2016-01-26 20:51:02 +08:00
|
|
|
more_functionals.o : constants.o
|
2019-11-19 21:30:26 +08:00
|
|
|
more_functionals.o : correlation_gga.o
|
2016-01-26 20:51:02 +08:00
|
|
|
more_functionals.o : kind.o
|
2017-07-26 19:15:20 +08:00
|
|
|
mp_bands.o : ../UtilXlib/mp.o
|
|
|
|
mp_bands.o : ../UtilXlib/parallel_include.o
|
|
|
|
mp_exx.o : ../UtilXlib/mp.o
|
|
|
|
mp_exx.o : ../UtilXlib/parallel_include.o
|
2020-08-07 19:57:03 +08:00
|
|
|
mp_exx.o : control_flags.o
|
2017-03-14 16:11:44 +08:00
|
|
|
mp_exx.o : io_global.o
|
2017-02-08 01:39:25 +08:00
|
|
|
mp_exx.o : mp_bands.o
|
2017-07-26 19:15:20 +08:00
|
|
|
mp_global.o : ../UtilXlib/mp.o
|
|
|
|
mp_global.o : ../UtilXlib/parallel_include.o
|
2013-01-28 17:21:12 +08:00
|
|
|
mp_global.o : command_line_options.o
|
|
|
|
mp_global.o : mp_bands.o
|
2017-03-14 16:11:44 +08:00
|
|
|
mp_global.o : mp_exx.o
|
2013-01-28 17:21:12 +08:00
|
|
|
mp_global.o : mp_images.o
|
|
|
|
mp_global.o : mp_pools.o
|
|
|
|
mp_global.o : mp_world.o
|
2017-07-26 19:15:20 +08:00
|
|
|
mp_images.o : ../UtilXlib/mp.o
|
|
|
|
mp_images.o : ../UtilXlib/parallel_include.o
|
2013-01-28 17:21:12 +08:00
|
|
|
mp_images.o : io_global.o
|
2017-07-26 19:15:20 +08:00
|
|
|
mp_pools.o : ../UtilXlib/mp.o
|
|
|
|
mp_pools.o : ../UtilXlib/parallel_include.o
|
|
|
|
mp_wave.o : ../UtilXlib/parallel_include.o
|
2006-09-22 01:49:53 +08:00
|
|
|
mp_wave.o : kind.o
|
2017-07-26 19:15:20 +08:00
|
|
|
mp_world.o : ../UtilXlib/mp.o
|
|
|
|
mp_world.o : ../UtilXlib/parallel_include.o
|
2013-01-28 17:21:12 +08:00
|
|
|
mp_world.o : io_global.o
|
2012-07-26 23:35:10 +08:00
|
|
|
noncol.o : kind.o
|
|
|
|
noncol.o : parameters.o
|
2010-09-28 22:27:15 +08:00
|
|
|
open_close_input_file.o : io_global.o
|
2017-07-26 19:15:20 +08:00
|
|
|
parser.o : ../UtilXlib/mp.o
|
2006-09-22 01:49:53 +08:00
|
|
|
parser.o : io_global.o
|
|
|
|
parser.o : kind.o
|
2013-02-03 05:21:34 +08:00
|
|
|
parser.o : mp_images.o
|
2007-11-12 22:49:09 +08:00
|
|
|
paw_variables.o : kind.o
|
2016-01-26 20:51:02 +08:00
|
|
|
plot_io.o : io_global.o
|
|
|
|
plot_io.o : kind.o
|
2017-07-26 19:15:20 +08:00
|
|
|
plugin_arguments.o : ../UtilXlib/mp.o
|
2010-11-29 23:59:30 +08:00
|
|
|
plugin_arguments.o : io_global.o
|
|
|
|
plugin_arguments.o : kind.o
|
|
|
|
plugin_arguments.o : plugin_flags.o
|
|
|
|
plugin_flags.o : kind.o
|
|
|
|
plugin_flags.o : parameters.o
|
2014-02-26 20:18:28 +08:00
|
|
|
plugin_variables.o : kind.o
|
|
|
|
plugin_variables.o : parameters.o
|
2020-04-01 00:04:08 +08:00
|
|
|
powell.o : kind.o
|
2017-07-26 19:15:20 +08:00
|
|
|
pw_dot.o : ../UtilXlib/mp.o
|
2016-03-26 06:29:49 +08:00
|
|
|
pw_dot.o : kind.o
|
Cleanup of parallel modules:
- mp_world and world_comm should be used only in MPI initialization,
not directly in codes - replaced by mp_images and intra_image_comm
(except in a few cases whose usage is unclear to me)
- mp_global should be used only to provide initialization routines
mp_startup, mp_global_end
- specific mp_* modules should be used for parallelization level on *
(* = images, pools, bands, orhtoh, ...)
Nothing actually changes (I hope) but things will look cleaner if the module
for the required parallelization level is USEd instead of a generic one that
does too meny things at the same time. The final goal of this operation is to
better disentangle the various parallelization levels and to have a better
organized, more granular MPI initialization that does not introduces artificial
and meaningless dependencies. Not done for: PHonon, CPV, TDDFPT, GWW, EPW
2019-01-31 22:51:00 +08:00
|
|
|
pw_dot.o : mp_pools.o
|
2016-03-26 06:29:49 +08:00
|
|
|
pw_dot.o : recvec.o
|
2017-06-05 01:42:17 +08:00
|
|
|
qeh5_module.o : kind.o
|
2019-02-13 02:07:17 +08:00
|
|
|
qes_bcast_module.o : ../UtilXlib/mp.o
|
|
|
|
qes_bcast_module.o : io_global.o
|
|
|
|
qes_bcast_module.o : qes_types_module.o
|
|
|
|
qes_init_module.o : kind.o
|
|
|
|
qes_init_module.o : qes_types_module.o
|
|
|
|
qes_libs_module.o : qes_bcast_module.o
|
|
|
|
qes_libs_module.o : qes_init_module.o
|
|
|
|
qes_libs_module.o : qes_read_module.o
|
|
|
|
qes_libs_module.o : qes_reset_module.o
|
|
|
|
qes_libs_module.o : qes_write_module.o
|
|
|
|
qes_read_module.o : qes_types_module.o
|
|
|
|
qes_reset_module.o : qes_types_module.o
|
|
|
|
qes_types_module.o : kind.o
|
|
|
|
qes_write_module.o : qes_types_module.o
|
2017-07-26 19:15:20 +08:00
|
|
|
qexsd.o : ../UtilXlib/clocks_handler.o
|
2016-04-30 01:19:28 +08:00
|
|
|
qexsd.o : input_parameters.o
|
|
|
|
qexsd.o : kind.o
|
|
|
|
qexsd.o : mp_bands.o
|
|
|
|
qexsd.o : mp_images.o
|
|
|
|
qexsd.o : mp_pools.o
|
|
|
|
qexsd.o : mp_world.o
|
2019-02-13 02:07:17 +08:00
|
|
|
qexsd.o : qes_init_module.o
|
|
|
|
qexsd.o : qes_libs_module.o
|
2019-08-13 17:48:51 +08:00
|
|
|
qexsd.o : qes_read_module.o
|
2019-02-13 02:07:17 +08:00
|
|
|
qexsd.o : qes_reset_module.o
|
|
|
|
qexsd.o : qes_types_module.o
|
|
|
|
qexsd.o : qes_write_module.o
|
2019-08-12 18:39:12 +08:00
|
|
|
qexsd.o : qexsd_init.o
|
2019-08-12 21:17:25 +08:00
|
|
|
qexsd.o : qexsd_input.o
|
2016-04-30 01:19:28 +08:00
|
|
|
qexsd.o : version.o
|
2019-06-11 03:35:55 +08:00
|
|
|
qexsd_copy.o : io_files.o
|
|
|
|
qexsd_copy.o : kind.o
|
|
|
|
qexsd_copy.o : qes_types_module.o
|
2019-08-12 18:39:12 +08:00
|
|
|
qexsd_init.o : cell_base.o
|
|
|
|
qexsd_init.o : constants.o
|
|
|
|
qexsd_init.o : ions_base.o
|
|
|
|
qexsd_init.o : kind.o
|
|
|
|
qexsd_init.o : mp_bands.o
|
|
|
|
qexsd_init.o : mp_images.o
|
|
|
|
qexsd_init.o : mp_pools.o
|
|
|
|
qexsd_init.o : mp_world.o
|
|
|
|
qexsd_init.o : noncol.o
|
|
|
|
qexsd_init.o : qes_init_module.o
|
|
|
|
qexsd_init.o : qes_libs_module.o
|
|
|
|
qexsd_init.o : qes_reset_module.o
|
|
|
|
qexsd_init.o : qes_types_module.o
|
2016-04-30 01:19:28 +08:00
|
|
|
qexsd_input.o : kind.o
|
2019-02-13 02:07:17 +08:00
|
|
|
qexsd_input.o : qes_libs_module.o
|
|
|
|
qexsd_input.o : qes_types_module.o
|
2016-03-23 22:55:51 +08:00
|
|
|
qmmm.o : ../FFTXlib/fft_types.o
|
2017-07-26 19:15:20 +08:00
|
|
|
qmmm.o : ../UtilXlib/mp.o
|
|
|
|
qmmm.o : ../UtilXlib/parallel_include.o
|
2013-10-13 06:28:12 +08:00
|
|
|
qmmm.o : cell_base.o
|
|
|
|
qmmm.o : constants.o
|
2016-03-23 22:55:51 +08:00
|
|
|
qmmm.o : constraints_module.o
|
2013-10-13 06:28:12 +08:00
|
|
|
qmmm.o : input_parameters.o
|
|
|
|
qmmm.o : io_global.o
|
|
|
|
qmmm.o : ions_base.o
|
|
|
|
qmmm.o : kind.o
|
Cleanup of parallel modules:
- mp_world and world_comm should be used only in MPI initialization,
not directly in codes - replaced by mp_images and intra_image_comm
(except in a few cases whose usage is unclear to me)
- mp_global should be used only to provide initialization routines
mp_startup, mp_global_end
- specific mp_* modules should be used for parallelization level on *
(* = images, pools, bands, orhtoh, ...)
Nothing actually changes (I hope) but things will look cleaner if the module
for the required parallelization level is USEd instead of a generic one that
does too meny things at the same time. The final goal of this operation is to
better disentangle the various parallelization levels and to have a better
organized, more granular MPI initialization that does not introduces artificial
and meaningless dependencies. Not done for: PHonon, CPV, TDDFPT, GWW, EPW
2019-01-31 22:51:00 +08:00
|
|
|
qmmm.o : mp_pools.o
|
2013-10-13 06:28:12 +08:00
|
|
|
qmmm.o : mp_world.o
|
2016-01-26 20:51:02 +08:00
|
|
|
radial_gradients.o : kind.o
|
2006-09-22 01:49:53 +08:00
|
|
|
random_numbers.o : kind.o
|
2020-08-07 19:57:03 +08:00
|
|
|
random_numbers_gpu.o : kind.o
|
|
|
|
random_numbers_gpu.o : random_numbers.o
|
2006-09-22 01:49:53 +08:00
|
|
|
read_cards.o : autopilot.o
|
2013-09-23 19:37:08 +08:00
|
|
|
read_cards.o : bz_form.o
|
2014-08-05 00:26:03 +08:00
|
|
|
read_cards.o : cell_base.o
|
2006-09-22 01:49:53 +08:00
|
|
|
read_cards.o : input_parameters.o
|
|
|
|
read_cards.o : io_global.o
|
|
|
|
read_cards.o : kind.o
|
|
|
|
read_cards.o : parser.o
|
2009-02-12 16:07:11 +08:00
|
|
|
read_cards.o : wannier_new.o
|
2009-04-05 15:45:39 +08:00
|
|
|
read_cards.o : wrappers.o
|
2014-08-28 17:08:29 +08:00
|
|
|
read_cards.o : wypos.o
|
2017-07-26 19:15:20 +08:00
|
|
|
read_input.o : ../UtilXlib/mp.o
|
2013-02-26 18:03:47 +08:00
|
|
|
read_input.o : input_parameters.o
|
2011-08-11 22:59:43 +08:00
|
|
|
read_input.o : io_global.o
|
|
|
|
read_input.o : kind.o
|
2013-10-07 16:10:00 +08:00
|
|
|
read_input.o : mp_images.o
|
2012-02-11 18:54:34 +08:00
|
|
|
read_input.o : open_close_input_file.o
|
2011-08-11 22:59:43 +08:00
|
|
|
read_input.o : read_cards.o
|
|
|
|
read_input.o : read_namelists.o
|
2017-07-26 19:15:20 +08:00
|
|
|
read_namelists.o : ../UtilXlib/mp.o
|
2006-09-22 01:49:53 +08:00
|
|
|
read_namelists.o : constants.o
|
|
|
|
read_namelists.o : input_parameters.o
|
|
|
|
read_namelists.o : io_global.o
|
|
|
|
read_namelists.o : kind.o
|
2013-02-03 05:21:34 +08:00
|
|
|
read_namelists.o : mp_images.o
|
2017-07-26 19:15:20 +08:00
|
|
|
read_pseudo.o : ../UtilXlib/mp.o
|
2020-04-26 03:13:15 +08:00
|
|
|
read_pseudo.o : ../upflib/atom.o
|
|
|
|
read_pseudo.o : ../upflib/emend_upf.o
|
|
|
|
read_pseudo.o : ../upflib/gth.o
|
|
|
|
read_pseudo.o : ../upflib/pseudo_types.o
|
|
|
|
read_pseudo.o : ../upflib/radial_grids.o
|
2020-04-30 21:36:51 +08:00
|
|
|
read_pseudo.o : ../upflib/read_upf_v1.o
|
2020-04-26 03:13:15 +08:00
|
|
|
read_pseudo.o : ../upflib/read_uspp.o
|
|
|
|
read_pseudo.o : ../upflib/upf.o
|
|
|
|
read_pseudo.o : ../upflib/upf_auxtools.o
|
|
|
|
read_pseudo.o : ../upflib/upf_to_internal.o
|
|
|
|
read_pseudo.o : ../upflib/uspp.o
|
2011-08-08 03:37:01 +08:00
|
|
|
read_pseudo.o : funct.o
|
|
|
|
read_pseudo.o : io_files.o
|
|
|
|
read_pseudo.o : io_global.o
|
|
|
|
read_pseudo.o : ions_base.o
|
|
|
|
read_pseudo.o : kind.o
|
2014-01-23 20:06:22 +08:00
|
|
|
read_pseudo.o : mp_images.o
|
2011-08-08 03:37:01 +08:00
|
|
|
read_pseudo.o : wrappers.o
|
2016-01-26 20:51:02 +08:00
|
|
|
recips.o : kind.o
|
2017-07-26 19:15:20 +08:00
|
|
|
recvec.o : ../UtilXlib/mp.o
|
2019-02-25 14:37:25 +08:00
|
|
|
recvec.o : constants.o
|
2020-08-07 19:57:03 +08:00
|
|
|
recvec.o : control_flags.o
|
2006-09-22 01:49:53 +08:00
|
|
|
recvec.o : kind.o
|
2020-08-07 19:57:03 +08:00
|
|
|
recvec_gpu.o : control_flags.o
|
|
|
|
recvec_gpu.o : kind.o
|
|
|
|
recvec_gpu.o : recvec.o
|
2017-12-27 02:42:09 +08:00
|
|
|
recvec_subs.o : ../FFTXlib/fft_ggen.o
|
2018-01-03 16:23:48 +08:00
|
|
|
recvec_subs.o : ../FFTXlib/fft_types.o
|
2017-07-26 19:15:20 +08:00
|
|
|
recvec_subs.o : ../UtilXlib/mp.o
|
2011-01-06 00:04:54 +08:00
|
|
|
recvec_subs.o : constants.o
|
|
|
|
recvec_subs.o : kind.o
|
2016-01-26 20:51:02 +08:00
|
|
|
remove_tot_torque.o : kind.o
|
|
|
|
rgen.o : kind.o
|
|
|
|
set_hubbard_l.o : io_global.o
|
2016-04-30 23:25:47 +08:00
|
|
|
set_hubbard_n.o : io_global.o
|
2017-07-26 19:15:20 +08:00
|
|
|
set_signal.o : ../UtilXlib/mp.o
|
2010-02-09 03:25:34 +08:00
|
|
|
set_signal.o : io_global.o
|
2013-10-07 16:10:00 +08:00
|
|
|
set_signal.o : mp_world.o
|
2019-08-12 18:39:12 +08:00
|
|
|
set_vdw_corr.o : io_global.o
|
2016-07-20 19:42:37 +08:00
|
|
|
setqf.o : kind.o
|
2016-01-26 20:51:02 +08:00
|
|
|
sort.o : kind.o
|
2014-08-04 17:59:04 +08:00
|
|
|
space_group.o : kind.o
|
2016-01-26 20:51:02 +08:00
|
|
|
sph_bes.o : constants.o
|
|
|
|
sph_bes.o : kind.o
|
2020-08-07 19:57:03 +08:00
|
|
|
sph_bes_gpu.o : constants.o
|
|
|
|
sph_bes_gpu.o : kind.o
|
2016-01-26 20:51:02 +08:00
|
|
|
sph_dbes.o : constants.o
|
|
|
|
sph_dbes.o : kind.o
|
2006-09-22 01:49:53 +08:00
|
|
|
timestep.o : kind.o
|
2017-07-26 19:15:20 +08:00
|
|
|
tsvdw.o : ../UtilXlib/mp.o
|
|
|
|
tsvdw.o : ../UtilXlib/parallel_include.o
|
2020-04-26 03:13:15 +08:00
|
|
|
tsvdw.o : ../upflib/uspp.o
|
2013-11-25 22:25:56 +08:00
|
|
|
tsvdw.o : cell_base.o
|
|
|
|
tsvdw.o : constants.o
|
|
|
|
tsvdw.o : fft_base.o
|
|
|
|
tsvdw.o : funct.o
|
|
|
|
tsvdw.o : io_global.o
|
|
|
|
tsvdw.o : ions_base.o
|
|
|
|
tsvdw.o : kind.o
|
2013-12-12 17:47:36 +08:00
|
|
|
tsvdw.o : mp_bands.o
|
2013-11-25 22:25:56 +08:00
|
|
|
tsvdw.o : mp_images.o
|
2016-01-26 20:51:02 +08:00
|
|
|
volume.o : kind.o
|
|
|
|
w0gauss.o : constants.o
|
|
|
|
w0gauss.o : kind.o
|
|
|
|
w1gauss.o : constants.o
|
|
|
|
w1gauss.o : kind.o
|
2014-03-01 00:20:13 +08:00
|
|
|
wannier_gw.o : cell_base.o
|
|
|
|
wannier_gw.o : io_global.o
|
|
|
|
wannier_gw.o : kind.o
|
|
|
|
wannier_gw.o : recvec.o
|
2009-02-12 16:07:11 +08:00
|
|
|
wannier_new.o : kind.o
|
2017-07-26 19:15:20 +08:00
|
|
|
wave_base.o : ../UtilXlib/mp.o
|
2006-09-22 01:49:53 +08:00
|
|
|
wave_base.o : kind.o
|
|
|
|
wave_base.o : random_numbers.o
|
|
|
|
wavefunctions.o : kind.o
|
2020-08-07 19:57:03 +08:00
|
|
|
wavefunctions_gpu.o : control_flags.o
|
|
|
|
wavefunctions_gpu.o : kind.o
|
|
|
|
wavefunctions_gpu.o : wavefunctions.o
|
2016-01-26 20:51:02 +08:00
|
|
|
wgauss.o : constants.o
|
|
|
|
wgauss.o : kind.o
|
2010-08-17 23:39:53 +08:00
|
|
|
wrappers.o : io_global.o
|
2009-04-05 15:45:39 +08:00
|
|
|
wrappers.o : kind.o
|
2016-01-20 18:34:27 +08:00
|
|
|
ws_base.o : invmat.o
|
2009-09-09 20:59:40 +08:00
|
|
|
ws_base.o : kind.o
|
2017-05-06 23:17:19 +08:00
|
|
|
wyckoff.o : kind.o
|
|
|
|
wyckoff.o : space_group.o
|
2014-08-28 17:08:29 +08:00
|
|
|
wypos.o : kind.o
|
2020-07-07 01:46:29 +08:00
|
|
|
xc_gga_drivers.o : beef_interface.o
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2019-12-02 18:35:54 +08:00
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xc_gga_drivers.o : correlation_gga.o
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xc_gga_drivers.o : exchange_gga.o
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2019-06-25 20:44:26 +08:00
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xc_gga_drivers.o : funct.o
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2019-06-04 15:26:24 +08:00
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xc_gga_drivers.o : kind.o
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2020-08-07 19:57:03 +08:00
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xc_gga_drivers.o : libxc.o
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xc_lda_lsda_drivers.o : control_flags.o
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2019-12-02 18:35:54 +08:00
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xc_lda_lsda_drivers.o : correlation_lda_lsda.o
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2020-08-07 19:57:03 +08:00
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xc_lda_lsda_drivers.o : correlation_lda_lsda_gpu.o
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2019-12-02 18:35:54 +08:00
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xc_lda_lsda_drivers.o : exchange_lda_lsda.o
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2020-08-07 19:57:03 +08:00
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xc_lda_lsda_drivers.o : exchange_lda_lsda_gpu.o
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2019-06-25 20:44:26 +08:00
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xc_lda_lsda_drivers.o : funct.o
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2019-06-04 21:19:55 +08:00
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xc_lda_lsda_drivers.o : kind.o
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2019-06-25 20:44:26 +08:00
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xc_mgga_drivers.o : funct.o
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2019-06-24 19:42:51 +08:00
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xc_mgga_drivers.o : kind.o
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2019-11-19 21:30:26 +08:00
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xc_mgga_drivers.o : metagga.o
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2015-11-21 18:37:48 +08:00
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xc_rVV10.o : ../FFTXlib/fft_interfaces.o
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2017-07-26 19:15:20 +08:00
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xc_rVV10.o : ../UtilXlib/mp.o
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2013-11-08 19:12:17 +08:00
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xc_rVV10.o : cell_base.o
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xc_rVV10.o : constants.o
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xc_rVV10.o : control_flags.o
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xc_rVV10.o : fft_base.o
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xc_rVV10.o : io_global.o
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xc_rVV10.o : kind.o
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2015-11-20 01:09:35 +08:00
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xc_rVV10.o : mp_bands.o
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2013-11-08 19:12:17 +08:00
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xc_rVV10.o : recvec.o
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2015-11-21 18:37:48 +08:00
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xc_vdW_DF.o : ../FFTXlib/fft_interfaces.o
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2017-07-26 19:15:20 +08:00
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xc_vdW_DF.o : ../UtilXlib/mp.o
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2011-04-27 23:18:18 +08:00
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xc_vdW_DF.o : cell_base.o
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xc_vdW_DF.o : constants.o
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xc_vdW_DF.o : control_flags.o
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2019-12-02 18:35:54 +08:00
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xc_vdW_DF.o : correlation_lda_lsda.o
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2011-04-27 23:18:18 +08:00
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xc_vdW_DF.o : fft_base.o
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xc_vdW_DF.o : io_global.o
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xc_vdW_DF.o : kind.o
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2015-11-20 01:09:35 +08:00
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xc_vdW_DF.o : mp_bands.o
|
Calculate vdW kernel on the fly: fourth commit
In this commit, the entire Quantum Espresso environment is updated so
that "make all" succeeds and produces functional codes. The resulting
codes were tested with the test-suite and all related tests passed. In
addition, I did some more extensive testing with van der Waals systems,
using the option "verbosity = 'high'" so that the non-local corr. energy
is written out explicitly; in all cases, results were identical to
qe-6.4.1 (also tested in parallel).
Overall, I updated 21 Fortran source files, mostly related to the
handling of the kernel file name(s). Modules/xc_rVV10.f90 saw more
substantial changes and now also computes the kernel on the fly. The
two routines PW/src/generate_rVV10_kernel_table.f90 and
PW/src/generate_vdW_kernel_table.f90 are now removed.
In addition, I updated the developer manual and the PW user guide. I
edited two Makefiles and ran "make depend", resulting in 6 changed
make.depend files. I updated 5 scripts and one README file, mostly
related to examples.
Finally, some of the reference files in the test suite and in some
examples had a rather old format and a "diff" after running those cases
shows unnecessarily many differences. I thus created new reference data
for the vdW cases in the test suite (running "make create-reference-pw")
and I updated the PHonon/examples/example16 and
PW/examples/vdwDF_example references (23 files updated, 11 files
deleted, and 6 files added; the file and directory structure of the
delta-scf calculations needed some more substantial updating). I also
updated PP/examples/ACF_example/reference_vdw-df-cx/atoms.out.
At this point I will do some final testing and cleaning-up of the code.
The next commit fill be the final commit.
2019-09-24 02:50:52 +08:00
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xc_vdW_DF.o : mp_images.o
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2011-04-27 23:18:18 +08:00
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xc_vdW_DF.o : recvec.o
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2016-03-26 06:29:49 +08:00
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xsf.o : constants.o
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2016-03-26 21:05:19 +08:00
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xsf.o : kind.o
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2016-01-26 20:51:02 +08:00
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ylmr2.o : constants.o
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ylmr2.o : kind.o
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2016-05-26 01:49:25 +08:00
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environment.o : ../include/configure.h
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2020-08-12 15:19:29 +08:00
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version.o : ../include/qe_version.h
|