4725c3f548
Merge branch 'develop' into gpu-develop
2020-02-02 15:02:57 +01:00
2af0e629ab
Revert "Merge branch 'revert-c25e9f31' into 'develop'"
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This reverts merge request !775
2020-02-01 09:14:20 +00:00
a91d32bc5f
Revert "Merge branch 'develop' of gitlab.com:QEF/q-e into develop"
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This reverts commit c25e9f3126
2020-02-01 08:58:44 +00:00
ffd53eb4da
Dependencies updated
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Two routines in KS_Solvers/PPCG aligned to latest LAXlib changes
2020-01-28 14:58:32 +00:00
667feee01b
Merge branch 'laxlib' into 'develop'
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Laxlib
See merge request QEF/q-e!558
2020-01-28 13:49:50 +00:00
4076b8003b
More zdotc removal (TD-DFPT)
2020-01-26 17:33:25 +00:00
45522b457e
Merge branch 'develop' into laxlib
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Conflicts:
CPV/src/cglib.f90
CPV/src/cplib.f90
CPV/src/ldaU.f90
CPV/src/ldaUpen.f90
CPV/src/nl_base.f90
CPV/src/ortho.f90
CPV/src/wave.f90
2020-01-25 11:01:23 +01:00
49ceb8cbc0
More cleanp of unused variables
2020-01-13 14:49:31 +00:00
3a5b0df082
More removal of unused references to DDOT
2020-01-09 15:33:14 +00:00
8505b20cee
Merge branch 'develop' into gpu-develop
2020-01-06 12:59:07 +01:00
1684cad3b9
make.depend updated
2020-01-05 08:56:38 +01:00
04d9f24e9c
Merge branch 'develop' into laxlib
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Conflicts:
PP/src/projwfc.f90
PW/src/pwscf.f90
2020-01-03 23:24:22 +01:00
a260109070
See comments in https://gitlab.com/QEF/q-e/merge_requests/721
2019-12-29 20:39:59 +01:00
e88a0e9c3f
Merge branch 'gpu-develop' into gpu-exx
2019-12-02 15:19:09 +01:00
f56b70bfc9
Unset executable flag [ci skip]
2019-11-20 15:51:54 +09:00
10c9d8e788
Merge branch 'gpu-develop' into gpu-exx
2019-10-08 12:15:49 +02:00
2013cbf5ed
Merge branch 'develop' of gitlab.com:QEF/q-e into develop
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Conflicts:
LAXlib/make.depend
2019-08-10 18:54:58 +02:00
27adf6d690
- more disentanglement with LAXlib, quite some change inside LAXlib, still few outside.
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Next we have to deal with the removal of the use descriptors stuff
2019-08-10 18:49:26 +02:00
ebbb788aa8
No need to add a new variable "isolveph" containing information on the
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diagonalization for the phonon code: existing variable "isolve" does the job.
make.depend updated
2019-08-07 19:46:20 +02:00
5fbc6ecc9c
- LAXlib made independent from other module
2019-08-07 14:27:02 +02:00
48ddc7c47e
clean TDDFPT/src/lr_readin.f90
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change name:
ph_lanczos_iter.f90 -> LR_Modules/lanczos_pseudohermitian.f90
bo_lanczos_iter.f90 -> LR_Modules/lanczos_nonhermitian.f90
2019-08-05 09:36:46 +02:00
941f69fb1d
create ph_lanczos_iter.f90 and bo_lanczos_iter.f90;
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and move lr_dot.f90 from TDDFPT/src to LR_Modules
2019-08-02 16:48:10 +02:00
1848bcb906
solve nosym problem in gamma_only case
2019-07-30 16:19:53 +02:00
0ae593a4d3
now 'nosym' is define from symm_base (before from input_parameter). So
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in gamma examples is necessary insert nosym = .true.
2019-07-29 15:29:20 +02:00
6873ae8500
Fixed a bug in TDDFPT code. now wfcdir is initialized
2019-07-29 15:29:20 +02:00
d115c07456
References to input_parameters removed
2019-07-14 10:57:37 +02:00
0c73b496bc
Removal of USE input_parameters
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Module input_parameters should be used ONLY to read input variables.
Once variables are read, they must be copied into QE modules and
input_parameters should be no longer used. Morever, input_parameters
is initialized ONLY when input is read, NOT when the data file is read.
2019-07-13 21:23:32 +02:00
e32fc38f03
Merge branch 'gpu-develop' into gpu-exx
2019-07-05 08:44:19 +02:00
f0e9d3838b
Out-of-bound error when converting (tot,magn) to (up,down) rho.
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Minor update to release notes
2019-06-07 06:30:26 +00:00
abae0dc559
Out-of-bound error when converting (tot,magn) to (up,down) rho.
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Minor update to release notes
2019-06-05 19:46:10 +00:00
c492ff3a9c
Changes in TDDFPT:
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1) Bugfix in turboEELS+USPP due to recent changes
(fix by Oleksandr Motornyi and Iurii Timrov)
2) Homogenization of names of subroutines
3) Update of the example 17 for turboEELS+USPP+SOC which
was wrong due to the bug mentioned above.
2019-05-28 14:33:17 +00:00
4be767a828
Changes in TDDFPT related to recent extension of
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turboEELS to USPP+SOC:
1) Minor changes here and there
2) Added example 17 testing the implementation of turboEELS+USPP+SOC
3) Modified Makefiles to remove dependencies of TDDFPT on PH routines
(it was mistakenly introduced recently)
4) Removed the routine dveqpsi_us_only.f90 because it is not used
anywhere (it is an analogue of lr_addus_dvpsi.f90)
In the HP code added a check on the variable perturb_only_atom
(only Hubbard atoms are allowed to be perturbed)
2019-05-14 12:28:26 +02:00
e9fc7aebef
updated dependencies and fixed few things
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* in TDDFPT/src/lr_alloc_init.f90 use bbg allocatable from lrus
* in TDDFPT/src/dveqpsi_us_only.f90 commented the use of inexistent
optical module
2019-05-03 16:59:07 +02:00
32fa25445d
spin-orbit coupling with uspp in turbo_eels code
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done by: Oleksandr Motornyi, Andrea Dal Corso, Nathalie Vast.
2019-05-03 16:58:16 +02:00
6588e73da6
Merge branch 'gpu-develop' into gpu-exx
2019-04-20 11:03:34 +02:00
88ef346c79
More removal of ftau: now is a local variable, obtained from ft, where
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useful (real-space symmetrization). Please verify!
2019-04-08 22:44:53 +02:00
23551bc78a
Merge branch 'gpu-develop' into gpu-exx
2019-03-30 10:33:21 +01:00
6ab7abb6f6
html and txt manuals updated
2019-03-01 18:00:27 +01:00
2bacbb0a3d
Revised version of Iurii's patch for TDDFPT: unset_mpi_comm_4_solvers
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must be called ONLY of set_mpi_comm_4_solvers has been previously called
or else there will be a crash at the end. Also, unrelated: executable
flag removed from many files (they are "644" instead of "755")
2019-02-27 22:01:54 +01:00
e586ad03db
fixing TDDFPT with the new aceinit interface
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aceinit has now mandatory argument doloc added to doloc call in TDDFPT.
2019-02-27 09:02:25 +01:00
3b214c7207
make.depend updated
2019-02-25 07:37:25 +01:00
59f7c7a711
Added initialization of linear-algebra diagonalization: EELS may use it
2019-02-21 17:41:16 +01:00
e473bc92e4
Changed examples 6 and 7 in HP from LiCoO2 to Ni2MnGa,
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because putting U on O-2p states is questionable.
It is better to avoid providing examples with U on O-2p.
2019-02-04 15:56:43 +01:00
6fa063902e
Update lr_apply_liouvillian_eels.f90 to fix the performance issue with ultrasoft pseudopotentials
2019-02-04 10:43:30 +00:00
11d764fddf
Removal of obsolete lkpoint_dir variable
2019-01-28 22:26:32 +01:00
da041348d1
twfcollect variable deleted. It is still mentioned here and there, still written
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into xml files, listed among input variables, but it is never used and no longer
useful. In case, it is easy and quick to reintroduce it, in a less confusing way
2019-01-26 18:26:16 +01:00
c909b7d0a2
Merge branch 'gpu-develop-multifft' of https://gitlab.com/bonfus/q-e into gpu-develop-p9-hotfix
2018-10-22 14:35:31 -07:00
616c8564ab
merged with newes branch
2018-10-22 09:44:49 -04:00
9f46b253cd
make.depend updated
2018-10-02 17:34:19 +02:00
c71921d0b1
fixed linking issues
2018-09-26 12:55:46 -07:00
a0ae1121eb
Modifications in TDDFPT and HP modules:
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1) Remove PP files from examples of TDDFPT, use an automatic
download of PPs from the QE web site;
2) TDDFPT examples are now in the standard format of QE
(using run_example scripts);
3) Fix the bug in TDDFPT+EXX due to recent changes in PW (fft_fact);
4) The ecutfock parameter in TDDFPT+EXX is now read from XML and
cannot be specified from the input of TDDFPT;
5) In TDDFPT the oscillator strength (absorption coefficient)
is now written in a separate file (and not in the same file
where \chi is written);
6) HP examples use PPs from the Pslibrary by an automatic
download from the QE website.
2018-09-07 16:26:46 +02:00
240526cc33
Merge branch 'hp' into 'develop'
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Implementation of the new code hp.x to compute Hubbard U from DFPT
See merge request QEF/q-e!164
2018-08-29 21:02:14 +00:00
88d9f52ed4
TDDFPT: the variables tqr and real_space are read from the XML file.
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Now TDDFPT with tqr=.true. is working (there were missing
initializations - added a call to generate_qpointlist).
Also added the example "Benzene-Rspace" which benchmarks the use
of TDDFPT with USPP and tqr=.true.
2018-08-29 15:15:48 +02:00
0bc76d8100
Implementation of the new code hp.x to compute Hubbard U from DFPT.
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Iurii Timrov, Nicola Marzari, and Matteo Cococcioni,
Phys. Rev. B 98, 085127 (2018); arXiv:1805.01805
2018-08-29 14:54:42 +02:00
e546178649
TDDFPT: tqr and real_space are no longer set up in TDDFPT but
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instead they are read from the XML file produced by PWscf (not working yet).
2018-08-27 13:10:07 +02:00
1dbe0ebdea
Variable "real_space_debug" deleted from realus module. In TDDFPT, input
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variables "auto_rs" (and "real_space_debug") deleted. TDDFPT still reads
"tqr" and "real_space" from input (TODO: read them from data file instead).
"make.depend" updated, TDDFPT no longer depends upon iotk
2018-08-22 12:50:05 +02:00
6f7bbdf452
More Makefile cleanup: targets pwlibs, phlibs added in order to avoid much
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uneeded relinking; the mysterious "tldeps" machinery modified accordingly;
added explicit dependencies to GWW targets to prevent (once again) problems
with make -j (seems to work now). make.depend updated (once again).
2018-08-21 17:14:04 +02:00
9bcad68eba
wrong reference to libks_solvers.a corrected
2018-08-14 13:50:06 +02:00
d0ceafaf92
a single libks_solvers.a library is created.
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Makefiles of the children codes are updated to use it.
2018-08-14 07:42:30 +02:00
f759fd5a79
Old-style I/O deleted. Everything should work as in 6.2 and 6.3 with default
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options, but some codes that have not been updated, notably cppp.x and
bgw2pw.x, are broken for good; some exotic options may also be broken.
2018-08-07 19:43:21 +02:00
b8f879e0d7
timing using start_clock/stop_clock
2018-08-03 09:27:57 +02:00
bc59e529d8
more missing dependencies for libppcg.a added to Makefiles
2018-08-03 04:15:56 +02:00
3c5389add6
more changes to add a ppcg option to c_bands.f90 diagonalization
2018-08-03 04:15:56 +02:00
a38b5c99e8
Reorder gamma and k functions
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Description in k1d_term_gamma function
insert if in lr_apply_liouvillin to protect without hybrid
2018-07-27 11:34:19 +02:00
2afba88e4b
restore h_psi, and switch off/on exx_is_active in lr_apply_liouvillian
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before and after call h_psi
2018-07-26 13:56:51 +02:00
d03004d8fe
correct wavefunction module name, thanks
2018-07-25 14:21:19 +02:00
e0c3d0b043
Cleanup and changes suggested by Iurii
2018-07-25 10:33:03 +02:00
1b19c2af05
optimized usage of Hybrid functionals in TDDFPT codes
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reorganized do loops in k1d_term_gamma functions
in h_psi vexx is skipped for TDDFPT using Gamma
k2d_term_gamma function became k2d_vexx_term_gamma calculates k2d
and vexx terms on the same cycle of the loop
2018-07-24 16:56:52 +02:00
315ef30c44
Merge branch 'timrov/q-e-develop' into develop
2018-07-21 17:22:18 +02:00
0d8ac8eede
Bugfix in TDDFPT: The restart option in turboEELS (turbo_eels.x)
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with ultrasoft pseudopotentials was not working.
2018-07-20 11:30:20 +02:00
54abe91aa3
Merge branch 'feature/RefactorWfcModuleName' into 'develop'
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Rename module wavefunctions_module to wavefunctions
See merge request QEF/q-e!118
2018-07-18 15:58:00 +00:00
68ee7b5e87
Rename module wavefunctions_module to wavefunctions
2018-07-12 16:11:48 +02:00
7f32483fff
IN all Makefiles, LIBS replaced by QELIBS, to prevent unlikely but not
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impossible clashes with LIBS as defined by the OS or as used by the configure's
of external libraries (e.g. FoX, for which one such problem has been reported)
2018-07-11 19:58:41 +02:00
e165d5cf88
Deleted draft of CPC paper
2018-07-06 09:26:57 +02:00
a929525d7b
No valid reason to re-defined IFLAGS inside Makefiles
2018-07-04 16:42:12 +02:00
2459f3a479
updated make.depend files
2018-06-29 17:01:30 -05:00
d019f73610
updated TDDFPT examples with Environ
2018-06-29 17:00:16 -05:00
1f690d9233
fixed a bug in lr_readin.f90, wrong arguments in call to plugin_scf_potential
2018-06-28 15:17:34 -05:00
783b46b55c
fixed a stupid bug in plugin in td
2018-06-28 00:32:32 -05:00
4ed16b009f
fixed a couple of bugs on patches and revert scripts
2018-06-27 14:47:36 -05:00
0cf3a89c74
Merge branch 'master' into tdplugin
2018-06-26 16:43:28 -05:00
e924223475
first attempt at pluginization of TD
2018-06-26 16:39:57 -05:00
ae635622db
Added compiled documentation files in *.pdf. *txt, *html format.
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Since github and gitlab just distribute a snapshot of the git repository,
these files must be in the repository as well. NOTA BENE:
All changes MUST GO TO *.tex or *.def FILES, NOT to these files!
Also note that the "make doc" machinery produces also *.xml files and
latex2html converted html versions of latex files. I don't think they belong
to the repository (latex files should maybe be replaced by md files)
2018-06-22 17:41:44 +02:00
60c95cdf18
TDDFPT+USPP with k-points (turbo_lanczos.x) is not fully implemented.
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This part of the code was always disabled, just addind an error message
in one routine.
2018-06-12 14:27:09 +02:00
bd1af31608
Bugfix: TDDFPT+USPP (turbo_lanczos.x and turbo_davidson.x)
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was not working correctly after a change of logic how the
USPP part of the density is computed and added to the normal part
(PW/src/addusdens.f90)
2018-06-12 12:15:25 +02:00
042bbe5449
Simplified Makefiles: removed uneeded "touch-dummy" targets.
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May still need some tweaking and the addition of .PHONY directive in Makefile
2018-05-15 21:50:31 +02:00
84d09bcc20
With the latest change, clean_pw, used in many places, depend upon dft-d3/.
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Makefiles modified accordingly.
I am not at all happy about this "solution": unneeded dependencies should be
avoided, but this would need to change the way things are deallocated at the
end of a run (clean_pw does too many things at the same time)
2018-05-10 08:27:14 +02:00
e498ee3f2c
check_para_diag is a function but was called as a subroutine in three cases.
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Noticed by Satomichi Nishihara. Minor cleanup. Should work exactly as before.
2018-04-10 16:15:15 +02:00
99515484f3
Some general-purpose routines for file and directory handling:
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create_directory, check_tempdir, check_file_exist, clean_tempdir,
moved from input.f90 or xml_io_base into module "io_files"
2018-03-14 21:23:26 +01:00
390a836b5c
More EXX restructuring: routines specific for band parallelization moved to
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file exx_band.f90; make.depend updated accordingly. Module exx now needs
modules exx_base and exx_band. Next: all general variables and routines
moved to exx_base.
2018-03-07 18:06:27 +01:00
5ce04b2c23
Beginning of exx.f90 reordering: all quantities and routines related to
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k+q grid, symmetry, treatment of limit q => 0, moved to exx_base.f90.
Everything exactly as before, but beware the following changes:
- exx_reinit modified. moved to lr_exx_reinit in TDDFPT/src/lr_exx_kernel.f90
- exx_grid_reinit replaced by modified exx_grid_init and exx_gvec_reinit
2018-03-05 09:49:34 +01:00
cd2e99c523
Merge branch 'master' of https://gitlab.com/QEF/q-e
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Conflicts:
PW/src/sum_band.f90
2018-01-10 14:58:38 +01:00
4c4c93c257
define a generic interface for fft_interpolate and move the correspondig routine to FFTXlib
2018-01-08 23:02:08 +01:00
9af0317f8d
Once again, a problem with modules in Makefiles. In order to simplify things,
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after the proliferarion of modules and libraries, I have collected into a
single variable BASEMOD_FLAGS, defined in make.inc, the list of directories
for modules, to be included by all codes. IMPORTANT NOTICE: re-run "configure",
the new Makefiles work in conjunction with the new make.inc
2018-01-08 22:28:48 +01:00
524e7193a6
Release-notes and make.depend updated, misspells corrected
2018-01-03 09:23:48 +01:00
70e154e7b1
Merge branch 'master' of https://gitlab.com/QEF/q-e
2018-01-03 08:42:30 +01:00
9ed8602b5a
mispelled variable desc$have_task_groups corrected to desc%has_task_group
2018-01-03 01:38:48 +01:00
a121f57263
call sequence of fft_interpolate_real and fft_interpolate_complex made equal
2018-01-03 01:13:20 +01:00
407a1c444a
routine cinterpolate replaced by fft_interpolate_complex
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similar to fft_interpolate_real
2018-01-03 00:50:24 +01:00
72532727af
subroutines interpolate and exx_interpolate unified into fft_interpolate_real
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syntax changed
2018-01-02 23:42:06 +01:00
Pietro Bonfa