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262 Commits

Author SHA1 Message Date
Paolo Giannozzi cebb5c3670 Cleanup of unused variables and of free_unit 2021-05-13 08:51:19 +02:00
Paolo Giannozzi 0a1f20cca0 Fixes issue #324 2021-05-13 08:50:14 +02:00
Lorenzo Paulatto 45e8c8a0b6 Merge branch 'develop' of gitlab.com:QEF/q-e into requests 2021-03-18 18:13:55 +01:00
Lorenzo Paulatto 35dda36408 upf2plotcore despite its promise did not seem to work properly with UPFv2, i.e. it would not print the radius R because the awk search <PP_R> did not match the actual tag in the file "<PP_R mesh=...> 2021-03-17 15:04:19 +01:00
Paolo Giannozzi c2873ab3f1 Variables na, nat, nax, ityp brought back from upf_ions into ions_base 2021-02-26 08:40:40 +00:00
Paolo Giannozzi fe117d0899 Cleanup 2021-02-24 08:54:37 +01:00
Paolo Giannozzi 671f25d895 Merge https://gitlab.com/QEF/q-e into devel-upflib 2021-01-19 17:44:14 +00:00
Daniele Cesarini 586f66aadf Introduce CUDA support in CMake with some refactoring. 2021-01-18 14:50:50 +00:00
Paolo Giannozzi f0828ddc86 No need to keep a wrapper "us" module to module "uspp_data" 2021-01-18 14:25:39 +00:00
fabrizio22 c1337867b2 XClib - lib name changed 2021-01-06 15:36:00 +01:00
fabrizio22 2f933d101e XClib - lda - scratch 2021-01-06 15:31:24 +01:00
Daniele Cesarini b2a4a6b89f Fixed shared library compilation 2020-11-23 12:16:32 +01:00
Daniele Cesarini fc09ef40e4 Removed cmake function preprocessing and replaced with _qe_add_global_target 2020-09-29 18:11:32 +02:00
Daniele Cesarini 90840d6caf Fix preprocessor flags for Fortran files 2020-09-29 18:11:32 +02:00
Federico Ficarelli 2299e32606 Add missing dependencies 2020-09-29 18:11:32 +02:00
Daniele Cesarini 9246f191ac Restricted dependency visibility for cmake targets 2020-09-29 18:11:31 +02:00
Daniele Cesarini d912e3905c Added missing QE packagies to cmake 2020-09-29 18:11:31 +02:00
Iurii Timrov 6f6507bade Fix typos 2020-09-04 10:51:03 +02:00
Iurii Timrov 04037d3194 Update the documentation 2020-09-04 10:47:03 +02:00
Paolo Giannozzi 23b19a25b5 [skip-CI] Dumb compilation error in import_upf.f90, plus minor things (too many commas in write, useless comments) 2020-04-29 08:20:15 +02:00
giannozz 1b072fbc4f First compiling version of QE with initial "pseudolib" in upflib/. 
Most of the changes consist in small updates to Makefile and make.depend and
in the replacement of module "parameters" with "upf_params" whenever variables
lmaxx and lqmax are USEd. Routine "read_pseudo" moved back to Modules/;
"simpsn" moved to upflib/; a copy of "matches" temporarily added to upflib/

Note that everything compiles (except EPW) but nothing has been tested yet!
 2020-04-25 19:13:15 +00:00
Iurii Timrov 756e135cd6 1. Extension of the HP code to compute also inter-site V (DFT+U+V case) 
2. Extension of the XSpectra code to DFT+U+V
3. Hubbard forces and stress: now the (ortho-)atomic orbitals
   are read from file (and not recomputed as before)
4. Added examples for the DFT+U+V case in PW and HP
5. Various other small improvements and optimizations
 2020-04-17 11:01:51 +00:00
Iurii Timrov 78a360b512 Implementation of DFT+U+V 2020-03-29 14:43:46 +00:00
Paolo Giannozzi eb19fe936e Some cleanup in XSpectra 2020-03-12 15:00:41 +01:00
giannozz 1937b0a378 Cleanup: removal of usnused reference to node number (nd_nmbr) 
Added a simple way to test what happens with non-parallel file systems
 2020-03-04 18:00:00 +01:00
Carlo Cavazzoni 2af0e629ab Revert "Merge branch 'revert-c25e9f31' into 'develop'" 
This reverts merge request !775
 2020-02-01 09:14:20 +00:00
Carlo Cavazzoni a91d32bc5f Revert "Merge branch 'develop' of gitlab.com:QEF/q-e into develop" 
This reverts commit c25e9f3126
 2020-02-01 08:58:44 +00:00
Paolo Giannozzi 7c1962bc87 More zdotc removal 2020-01-26 17:32:18 +00:00
Paolo Giannozzi 49ceb8cbc0 More cleanp of unused variables 2020-01-13 14:49:31 +00:00
Paolo Giannozzi f187bc2038 More removal of unused variables 2020-01-09 15:25:22 +00:00
giannozz ac5ac397d5 Changes suggested by Aldo Ugolotti to make upf2plotcore.sh work again 2019-11-25 17:41:53 +01:00
Zack Gainsforth 8c194450df Documentation for xanes_file card. Remove from input_xspectra since it was already in plot. 2019-10-19 15:18:20 -07:00
Zack Gainsforth 057cf34d1f Add xanes_file card to namelist to allow the user to change the default name of the xanes.dat file. 2019-10-17 23:37:01 -07:00
Lorenzo Paulatto d4055fd986 New UPF tool and a few minor fixes 2019-09-20 12:57:10 +00:00
giannozz 022652bf29 Cleanup: init_us_1 2019-05-30 19:54:44 +00:00
Paolo Giannozzi 2bacbb0a3d Revised version of Iurii's patch for TDDFPT: unset_mpi_comm_4_solvers 
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
Paolo Giannozzi e7917e48a2 More cleanup of obsolete variables in examples 2019-02-22 22:20:39 +01:00
Paolo Giannozzi 471cc27423 wf_collect no longer present in xspectra input 2019-02-21 17:27:28 +01:00
Paolo Giannozzi e256a3e8dc [Skip-CI] Makefile and documentation cleanup 2019-02-14 09:45:46 +01:00
Paolo Giannozzi 814c3d5615 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 15:51:00 +01:00
Paolo Giannozzi dc3ca5412f Merge branch 'develop' of gitlab.com:QEF/q-e into wfcollect 
Conflict with unrelated commit removed, make.depend updated
 2019-01-28 21:44:35 +01:00
Paolo Giannozzi da041348d1 twfcollect variable deleted. It is still mentioned here and there, still written 
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
Paolo Giannozzi 7e1309fc8c XSpectra was crashing after the change done to ensure that the FFT grid 
is commensurate with fractional translations (if present). Solved by
setting fft_fact=1, but a better solution would be to modify FFT grid
initialization so that this piece of information is not needed once
the FFT dimensions are known.
 2018-12-17 10:29:29 +01:00
Iurii Timrov 52a67b19a5 1) Implementation of the PHonon+U code (A. Floris, S. de Gironcoli, E.K.U. Gross, 
I. Timrov, B. Himmetoglu, N. Marzari, M. Cococcioni). The code was ported
from QE 5.0.2 to the latest version of QE, by I. Timrov with the help of
A. Floris and M. Cococcioni. Many thanks for the discussions with P. Giannozzi,
P. Delugas, A. Dal Corso, M. Calandra, L. Paulatto about various issues
during the porting. Sorry if I forgot to mention someone.
2) Some small modifications in the HP code in order to be consistent
with the porting of PHonon+U and changes in LR_Modules.
 2018-10-30 16:20:32 +01:00
Stefano De Gironcoli 18bfc19c86 a single libks_solvers.a library is created. 
Makefiles of the children codes are updated to use it.
 2018-08-14 01:41:44 +02:00
Stefano de Gironcoli bc59e529d8 more missing dependencies for libppcg.a added to Makefiles 2018-08-03 04:15:56 +02:00
giannozz 54abe91aa3 Merge branch 'feature/RefactorWfcModuleName' into 'develop' 
Rename module wavefunctions_module to wavefunctions

See merge request QEF/q-e!118
 2018-07-18 15:58:00 +00:00
Miguel Carvajal 68ee7b5e87 Rename module wavefunctions_module to wavefunctions 2018-07-12 16:11:48 +02:00
Paolo Giannozzi 7f32483fff IN all Makefiles, LIBS replaced by QELIBS, to prevent unlikely but not 
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
Paolo Giannozzi a929525d7b No valid reason to re-defined IFLAGS inside Makefiles 2018-07-04 16:42:12 +02:00