quantum-espresso/Modules/make.depend

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atom.o : radial_grids.o
atomic_number.o : kind.o
autopilot.o : ../UtilXlib/mp.o
autopilot.o : io_global.o
autopilot.o : kind.o
autopilot.o : mp_world.o
autopilot.o : parser.o
basic_algebra_routines.o : kind.o
becmod.o : ../UtilXlib/mp.o
becmod.o : control_flags.o
becmod.o : kind.o
becmod.o : mp_bands.o
becmod.o : noncol.o
becmod.o : recvec.o
bfgs_module.o : basic_algebra_routines.o
bfgs_module.o : cell_base.o
bfgs_module.o : constants.o
bfgs_module.o : invmat.o
bfgs_module.o : io_files.o
bfgs_module.o : kind.o
bspline.o : kind.o
bz_form.o : constants.o
bz_form.o : io_global.o
bz_form.o : kind.o
cell_base.o : constants.o
cell_base.o : control_flags.o
cell_base.o : invmat.o
cell_base.o : io_global.o
cell_base.o : kind.o
check_stop.o : ../UtilXlib/clocks_handler.o
check_stop.o : ../UtilXlib/mp.o
check_stop.o : io_files.o
check_stop.o : io_global.o
check_stop.o : kind.o
check_stop.o : mp_images.o
check_stop.o : set_signal.o
command_line_options.o : ../UtilXlib/mp.o
command_line_options.o : io_global.o
command_line_options.o : mp_world.o
compute_dipole.o : ../UtilXlib/mp.o
compute_dipole.o : cell_base.o
compute_dipole.o : fft_base.o
compute_dipole.o : kind.o
compute_dipole.o : mp_bands.o
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
cryst_to_car.o : kind.o
deviatoric.o : io_global.o
deviatoric.o : kind.o
dist.o : cell_base.o
dist.o : constants.o
dist.o : io_global.o
dist.o : ions_base.o
dist.o : kind.o
dylmr2.o : kind.o
electrons_base.o : constants.o
electrons_base.o : io_global.o
electrons_base.o : kind.o
2018-02-26 22:11:13 +08:00
environment.o : fox_init_module.o
environment.o : io_files.o
environment.o : io_global.o
environment.o : kind.o
environment.o : mp_bands.o
environment.o : mp_images.o
environment.o : mp_pools.o
environment.o : mp_world.o
environment.o : qeh5_module.o
environment.o : version.o
erf.o : kind.o
expint.o : kind.o
fcp_variables.o : kind.o
fd_gradient.o : ../FFTXlib/scatter_mod.o
fd_gradient.o : ../UtilXlib/mp.o
fd_gradient.o : cell_base.o
fd_gradient.o : fft_base.o
fd_gradient.o : kind.o
fd_gradient.o : mp_bands.o
fft_base.o : ../FFTXlib/fft_smallbox_type.o
fft_base.o : ../FFTXlib/fft_types.o
fft_base.o : ../FFTXlib/stick_base.o
fft_base.o : ../UtilXlib/parallel_include.o
fft_rho.o : ../FFTXlib/fft_helper_subroutines.o
fft_rho.o : ../FFTXlib/fft_interfaces.o
fft_rho.o : ../FFTXlib/fft_types.o
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
funct.o : io_global.o
funct.o : kind.o
funct.o : xc_rVV10.o
funct.o : xc_vdW_DF.o
functionals.o : constants.o
functionals.o : kind.o
functionals.o : libxc.o
generate_function.o : ../UtilXlib/mp.o
generate_function.o : cell_base.o
generate_function.o : constants.o
generate_function.o : fft_base.o
generate_function.o : io_global.o
generate_function.o : kind.o
generate_function.o : mp_bands.o
generate_k_along_lines.o : kind.o
gradutils.o : ../FFTXlib/fft_helper_subroutines.o
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
gth.o : cell_base.o
gth.o : constants.o
gth.o : funct.o
gth.o : kind.o
gth.o : parameters.o
gth.o : pseudo_types.o
gvecw.o : ../UtilXlib/mp.o
gvecw.o : kind.o
hdf5_qe.o : ../UtilXlib/mp.o
hdf5_qe.o : ../UtilXlib/parallel_include.o
hdf5_qe.o : io_files.o
hdf5_qe.o : kind.o
hdf5_qe.o : mp_world.o
input_parameters.o : kind.o
input_parameters.o : parameters.o
input_parameters.o : wannier_new.o
invmat.o : kind.o
io_base.o : ../UtilXlib/mp.o
io_base.o : kind.o
io_base.o : mp_wave.o
io_base.o : qeh5_module.o
io_files.o : io_global.o
io_files.o : kind.o
io_files.o : parameters.o
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
kernel_table.o : constants.o
kernel_table.o : io_files.o
kernel_table.o : kind.o
kernel_table.o : wrappers.o
latgen.o : constants.o
latgen.o : kind.o
linpack.o : kind.o
lsda_functionals.o : constants.o
lsda_functionals.o : kind.o
mdiis.o : ../UtilXlib/mp.o
mdiis.o : kind.o
metagga.o : constants.o
metagga.o : kind.o
metagga.o : libxc.o
mm_dispersion.o : ../UtilXlib/mp.o
mm_dispersion.o : cell_base.o
mm_dispersion.o : constants.o
mm_dispersion.o : io_global.o
mm_dispersion.o : ions_base.o
mm_dispersion.o : kind.o
mm_dispersion.o : mp_images.o
mm_dispersion.o : parameters.o
more_functionals.o : constants.o
more_functionals.o : kind.o
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
mp_exx.o : io_global.o
mp_exx.o : mp_bands.o
mp_global.o : ../LAXlib/mp_diag.o
mp_global.o : ../UtilXlib/mp.o
mp_global.o : ../UtilXlib/parallel_include.o
mp_global.o : command_line_options.o
mp_global.o : mp_bands.o
mp_global.o : mp_exx.o
mp_global.o : mp_images.o
mp_global.o : mp_pools.o
mp_global.o : mp_world.o
mp_images.o : ../UtilXlib/mp.o
mp_images.o : ../UtilXlib/parallel_include.o
mp_images.o : io_global.o
mp_pools.o : ../UtilXlib/mp.o
mp_pools.o : ../UtilXlib/parallel_include.o
mp_wave.o : ../UtilXlib/parallel_include.o
mp_wave.o : kind.o
mp_world.o : ../UtilXlib/mp.o
mp_world.o : ../UtilXlib/parallel_include.o
mp_world.o : io_global.o
noncol.o : kind.o
noncol.o : parameters.o
open_close_input_file.o : ../iotk/src/iotk_module.o
open_close_input_file.o : io_global.o
parser.o : ../UtilXlib/mp.o
parser.o : io_global.o
parser.o : kind.o
parser.o : mp_images.o
paw_variables.o : kind.o
plot_io.o : io_global.o
plot_io.o : kind.o
plugin_arguments.o : ../UtilXlib/mp.o
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
plugin_variables.o : kind.o
plugin_variables.o : parameters.o
pseudo_types.o : kind.o
pseudo_types.o : radial_grids.o
pw_dot.o : ../UtilXlib/mp.o
pw_dot.o : kind.o
pw_dot.o : mp_global.o
pw_dot.o : recvec.o
qeh5_module.o : kind.o
qes_libs.o : qes_types.o
qes_module.o : ../iotk/src/iotk_module.o
qes_module.o : qes_libs.o
qes_module.o : qes_types.o
qes_read_module.o : kind.o
qes_read_module.o : qes_types.o
qes_types.o : kind.o
qexml.o : ../iotk/src/iotk_module.o
qexml.o : hdf5_qe.o
qexml.o : io_files.o
qexml.o : kind.o
qexml.o : mp_pools.o
qexml.o : mp_world.o
qexml.o : wrappers.o
qexsd.o : ../UtilXlib/clocks_handler.o
qexsd.o : cell_base.o
qexsd.o : constants.o
qexsd.o : input_parameters.o
qexsd.o : ions_base.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
qexsd.o : noncol.o
qexsd.o : parameters.o
qexsd.o : qes_libs.o
qexsd.o : qes_module.o
qexsd.o : qes_types.o
qexsd.o : version.o
qexsd_input.o : ../iotk/src/iotk_base.o
qexsd_input.o : ../iotk/src/iotk_module.o
qexsd_input.o : constants.o
qexsd_input.o : input_parameters.o
qexsd_input.o : kind.o
qexsd_input.o : qes_module.o
qmmm.o : ../FFTXlib/fft_types.o
qmmm.o : ../UtilXlib/mp.o
qmmm.o : ../UtilXlib/parallel_include.o
qmmm.o : cell_base.o
qmmm.o : constants.o
qmmm.o : constraints_module.o
qmmm.o : input_parameters.o
qmmm.o : io_global.o
qmmm.o : ions_base.o
qmmm.o : kind.o
qmmm.o : mp_global.o
qmmm.o : mp_world.o
radial_gradients.o : kind.o
radial_grids.o : constants.o
radial_grids.o : kind.o
random_numbers.o : kind.o
read_cards.o : autopilot.o
read_cards.o : bz_form.o
read_cards.o : cell_base.o
read_cards.o : input_parameters.o
read_cards.o : io_global.o
read_cards.o : kind.o
read_cards.o : parser.o
read_cards.o : wannier_new.o
read_cards.o : wrappers.o
read_cards.o : wypos.o
read_input.o : ../UtilXlib/mp.o
read_input.o : ../iotk/src/iotk_module.o
read_input.o : input_parameters.o
read_input.o : io_global.o
read_input.o : kind.o
read_input.o : mp_images.o
read_input.o : open_close_input_file.o
read_input.o : read_cards.o
read_input.o : read_namelists.o
read_input.o : xml_input.o
read_namelists.o : ../UtilXlib/mp.o
read_namelists.o : constants.o
read_namelists.o : input_parameters.o
read_namelists.o : io_global.o
read_namelists.o : kind.o
read_namelists.o : mp_images.o
read_ncpp.o : constants.o
read_ncpp.o : funct.o
This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
read_ncpp.o : kind.o
read_ncpp.o : parameters.o
read_ncpp.o : pseudo_types.o
read_pseudo.o : ../UtilXlib/mp.o
read_pseudo.o : atom.o
read_pseudo.o : constants.o
read_pseudo.o : funct.o
read_pseudo.o : gth.o
read_pseudo.o : io_files.o
read_pseudo.o : io_global.o
read_pseudo.o : ions_base.o
read_pseudo.o : kind.o
read_pseudo.o : mp_images.o
read_pseudo.o : pseudo_types.o
read_pseudo.o : radial_grids.o
read_pseudo.o : read_uspp.o
read_pseudo.o : upf.o
read_pseudo.o : upf_to_internal.o
read_pseudo.o : uspp.o
read_pseudo.o : wrappers.o
read_upf_schema.o : kind.o
read_upf_schema.o : parser.o
read_upf_schema.o : pseudo_types.o
read_upf_schema.o : radial_grids.o
This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
read_upf_v1.o : kind.o
read_upf_v1.o : pseudo_types.o
read_upf_v1.o : radial_grids.o
read_upf_v2.o : kind.o
read_upf_v2.o : parser.o
This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
read_upf_v2.o : pseudo_types.o
read_upf_v2.o : radial_grids.o
read_uspp.o : constants.o
read_uspp.o : funct.o
read_uspp.o : invmat.o
read_uspp.o : io_global.o
read_uspp.o : kind.o
read_uspp.o : parameters.o
read_uspp.o : pseudo_types.o
read_uspp.o : uspp.o
recips.o : kind.o
recvec.o : ../UtilXlib/mp.o
recvec.o : kind.o
recvec_subs.o : ../FFTXlib/fft_ggen.o
recvec_subs.o : ../FFTXlib/fft_types.o
recvec_subs.o : ../UtilXlib/mp.o
recvec_subs.o : constants.o
recvec_subs.o : kind.o
recvec_subs.o : recvec.o
remove_tot_torque.o : kind.o
rgen.o : kind.o
set_hubbard_l.o : io_global.o
set_hubbard_n.o : io_global.o
set_signal.o : ../UtilXlib/mp.o
set_signal.o : io_global.o
set_signal.o : mp_world.o
setqf.o : kind.o
simpsn.o : kind.o
sort.o : kind.o
space_group.o : kind.o
sph_bes.o : constants.o
sph_bes.o : kind.o
sph_dbes.o : constants.o
sph_dbes.o : kind.o
splinelib.o : kind.o
timestep.o : kind.o
tsvdw.o : ../UtilXlib/mp.o
tsvdw.o : ../UtilXlib/parallel_include.o
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
tsvdw.o : mp_bands.o
tsvdw.o : mp_images.o
tsvdw.o : uspp.o
upf.o : ../UtilXlib/mp.o
upf.o : emend_upf.o
upf.o : io_files.o
upf.o : io_global.o
This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
upf.o : kind.o
upf.o : mp_images.o
This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
upf.o : pseudo_types.o
upf.o : radial_grids.o
upf.o : read_upf_schema.o
This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
upf.o : read_upf_v1.o
upf.o : read_upf_v2.o
upf.o : wrappers.o
upf_to_internal.o : funct.o
upf_to_internal.o : pseudo_types.o
This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
upf_to_internal.o : radial_grids.o
uspp.o : constants.o
uspp.o : invmat.o
uspp.o : kind.o
uspp.o : parameters.o
uspp.o : pseudo_types.o
uspp.o : random_numbers.o
volume.o : kind.o
w0gauss.o : constants.o
w0gauss.o : kind.o
w1gauss.o : constants.o
w1gauss.o : kind.o
wannier_gw.o : cell_base.o
wannier_gw.o : io_global.o
wannier_gw.o : kind.o
wannier_gw.o : recvec.o
wannier_new.o : kind.o
wave_base.o : ../UtilXlib/mp.o
wave_base.o : kind.o
wave_base.o : random_numbers.o
wavefunctions.o : kind.o
wgauss.o : constants.o
wgauss.o : kind.o
wrappers.o : io_global.o
wrappers.o : kind.o
2018-02-07 21:09:37 +08:00
write_upf.o : pseudo_types.o
write_upf.o : write_upf_schema.o
write_upf.o : write_upf_v2.o
write_upf_schema.o : kind.o
write_upf_schema.o : pseudo_types.o
write_upf_schema.o : radial_grids.o
write_upf_schema.o : version.o
This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
write_upf_v2.o : kind.o
write_upf_v2.o : pseudo_types.o
write_upf_v2.o : radial_grids.o
ws_base.o : invmat.o
ws_base.o : kind.o
wyckoff.o : kind.o
wyckoff.o : space_group.o
wypos.o : kind.o
xc_rVV10.o : ../FFTXlib/fft_interfaces.o
xc_rVV10.o : ../UtilXlib/mp.o
xc_rVV10.o : cell_base.o
xc_rVV10.o : constants.o
xc_rVV10.o : control_flags.o
xc_rVV10.o : fft_base.o
xc_rVV10.o : io_global.o
xc_rVV10.o : kernel_table.o
xc_rVV10.o : kind.o
xc_rVV10.o : mp_bands.o
xc_rVV10.o : recvec.o
xc_vdW_DF.o : ../FFTXlib/fft_interfaces.o
xc_vdW_DF.o : ../UtilXlib/mp.o
xc_vdW_DF.o : cell_base.o
xc_vdW_DF.o : constants.o
xc_vdW_DF.o : control_flags.o
xc_vdW_DF.o : fft_base.o
xc_vdW_DF.o : io_global.o
xc_vdW_DF.o : kernel_table.o
xc_vdW_DF.o : kind.o
xc_vdW_DF.o : mp_bands.o
xc_vdW_DF.o : recvec.o
xml_input.o : ../iotk/src/iotk_module.o
xml_input.o : input_parameters.o
xml_input.o : io_files.o
xml_input.o : io_global.o
xml_input.o : kind.o
xml_input.o : qexml.o
xml_input.o : version.o
xml_input.o : xml_io_base.o
MAJOR restructuring of the FFTXlib library In real space processors are organized in a 2D pattern. Each processor owns data from a sub-set of Z-planes and a sub-set of Y-planes. In reciprocal space each processor owns Z-columns that belong to a sub set of X-values. This allows to split the processors in two sets for communication in the YZ and XY planes. In alternative, if the situation allows for it, a task group paralelization is used (with ntg=nyfft) where complete XY planes of ntg wavefunctions are collected and Fourier trasnformed in G space by different task-groups. This is preferable to the Z-proc + Y-proc paralleization if task group can be used because a smaller number of larger ammounts of data are transferred. Hence three types of fft are implemented: ! !! ... isgn = +-1 : parallel 3d fft for rho and for the potential ! !! ... isgn = +-2 : parallel 3d fft for wavefunctions ! !! ... isgn = +-3 : parallel 3d fft for wavefunctions with task group ! !! ... isgn = + : G-space to R-space, output = \sum_G f(G)exp(+iG*R) !! ... fft along z using pencils (cft_1z) !! ... transpose across nodes (fft_scatter_yz) !! ... fft along y using pencils (cft_1y) !! ... transpose across nodes (fft_scatter_xy) !! ... fft along x using pencils (cft_1x) ! !! ... isgn = - : R-space to G-space, output = \int_R f(R)exp(-iG*R)/Omega !! ... fft along x using pencils (cft_1x) !! ... transpose across nodes (fft_scatter_xy) !! ... fft along y using pencils (cft_1y) !! ... transpose across nodes (fft_scatter_yz) !! ... fft along z using pencils (cft_1z) ! ! If task_group_fft_is_active the FFT acts on a number of wfcs equal to ! dfft%nproc2, the number of Y-sections in which a plane is divided. ! Data are reshuffled by the fft_scatter_tg routine so that each of the ! dfft%nproc2 subgroups (made by dfft%nproc3 procs) deals with whole planes ! of a single wavefunciton. ! fft_type module heavily modified, a number of variables renamed with more intuitive names (at least to me), a number of more variables introduced for the Y-proc parallelization. Task_group module made void. task_group management is now reduced to the logical component fft_desc%have_task_groups of fft_type_descriptor type variable fft_desc. In term of interfaces, the 'easy' calling sequences are SUBROUTINE invfft/fwfft( grid_type, f, dfft, howmany ) !! where: !! !! **grid_type = 'Dense'** : !! inverse/direct fourier transform of potentials and charge density f !! on the dense grid (dfftp). On output, f is overwritten !! !! **grid_type = 'Smooth'** : !! inverse/direct fourier transform of potentials and charge density f !! on the smooth grid (dffts). On output, f is overwritten !! !! **grid_type = 'Wave'** : !! inverse/direct fourier transform of wave functions f !! on the smooth grid (dffts). On output, f is overwritten !! !! **grid_type = 'tgWave'** : !! inverse/direct fourier transform of wave functions f with task group !! on the smooth grid (dffts). On output, f is overwritten !! !! **grid_type = 'Custom'** : !! inverse/direct fourier transform of potentials and charge density f !! on a custom grid (dfft_exx). On output, f is overwritten !! !! **grid_type = 'CustomWave'** : !! inverse/direct fourier transform of wave functions f !! on a custom grid (dfft_exx). On output, f is overwritten !! !! **dfft = FFT descriptor**, IMPORTANT NOTICE: grid is specified only by dfft. !! No check is performed on the correspondence between dfft and grid_type. !! grid_type is now used only to distinguish cases 'Wave' / 'CustomWave' !! from all other cases Many more files modified. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13676 c92efa57-630b-4861-b058-cf58834340f0
2017-08-02 04:31:02 +08:00
xml_io_base.o : ../FFTXlib/fft_types.o
xml_io_base.o : ../UtilXlib/mp.o
xml_io_base.o : ../iotk/src/iotk_module.o
xml_io_base.o : control_flags.o
xml_io_base.o : fft_base.o
xml_io_base.o : hdf5_qe.o
xml_io_base.o : io_files.o
xml_io_base.o : io_global.o
xml_io_base.o : kind.o
xml_io_base.o : mp_bands.o
xml_io_base.o : mp_global.o
xml_io_base.o : mp_images.o
xml_io_base.o : mp_wave.o
xml_io_base.o : parser.o
xml_io_base.o : wrappers.o
xsf.o : constants.o
xsf.o : kind.o
ylmr2.o : constants.o
ylmr2.o : kind.o
zdotc_wrapper.o : kind.o
environment.o : ../include/configure.h