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163 Commits

Author SHA1 Message Date
puma e68a83d9c7 Solved issue with head bypassing work-around and improved output 2022-07-14 15:04:07 +02:00
jodaelliott cabeed0acb remove references to trans/ epsil in examples and mark description as obselete in code 2022-04-28 15:28:31 +01:00
jodaelliott b4344f10aa Fixes a possible crash where PHonon tries to read u from file because it doesnt know to initialize grids 2022-04-25 16:08:40 +01:00
Iurii Timrov 39a77cecc0 New input hubbard 2022-02-17 21:28:26 +00:00
Paolo Giannozzi 6b7938bade Annoying "make clean" output removed 2021-12-09 14:32:28 +01:00
Paolo Giannozzi 5d74f827c4 Remove make.depend files from git 2021-10-24 21:29:29 +02:00
Paolo Giannozzi 9900252cd4 Reshuffling of spin-orbit variables 2021-10-22 07:56:50 +02:00
giannozz cfd8409e39 Merge branch 'develop' into 'us_acc' 
# Conflicts:
#   GWW/head/make.depend
#   PP/src/make.depend
 2021-10-07 08:41:00 +00:00
giannozz 42674ef499 Merge branch 'develop' into 'us_acc' 
# Conflicts:
#   GWW/head/lanczos_k.f90
#   GWW/head/solve_head.f90
#   LR_Modules/lr_sm1_psi.f90
#   PP/src/projwfc.f90
 2021-09-28 19:00:39 +00:00
Pietro Delugas 2af7d4fa07 moving gram schmidt and rotate routined to dense 
* complete the move of various files from in KS_Solvers/DENSE
* define an interface for rotate routines and an header file
* still to do unify the many rotate routines in the KS_Solvers/DENSE
 2021-09-26 20:07:50 +02:00
Paolo Umari e8493b4702 Removed some recently and less recently introduced bugs. 2021-09-16 12:52:40 +02:00
Paolo Giannozzi a29b3bd9ba Missing uspp_init module after merge; make.depend updated 2021-09-03 21:49:04 +02:00
giannozz 8495cdf4aa Merge branch 'develop' into 'us_acc' 
# Conflicts:
#   GWW/gww/Makefile
#   GWW/simple_bse/Makefile
#   GWW/simple_ip/Makefile
#   HP/src/hp_solve_linear_system.f90
#   PHonon/PH/solve_e.f90
#   PHonon/PH/solve_linter.f90
#   QEHeat/src/make.depend
 2021-09-03 19:31:23 +00:00
Paolo Giannozzi 66f60149ef GWL now compiles as well. 
NB: Makefiles must be merged with the recently modified ones in develop.
In particular, QEMODS must be taken from there, not from here
 2021-09-03 07:54:17 +02:00
Ivan Carnimeo 9698f31ab8 All codes updated with USE uspp_init 2021-09-01 22:46:44 +02:00
giannozz c8919b9124 Merge branch 'chi0' into 'develop' 
Modularize noninteracting density response calculation

See merge request QEF/q-e!1493
 2021-09-01 10:02:34 +00:00
Jae-Mo Lihm 1ba2dc7041 Fix EPW and GWW for moving iudwf from PH to LR_Modules 2021-08-31 10:23:22 +09:00
Paolo Giannozzi 31a7d9a284 Some more Makefile simplification 2021-08-27 11:07:16 +02:00
Paolo Giannozzi cd71868a3a Simplification and cleanup of Makefiles 
The list of all general-purpose modules is defined once and for all in make.inc
and used everywhere. Can be further improved. IMPORTANT: re-run configure!
 2021-08-26 22:26:28 +02:00
Paolo Giannozzi 671f25d895 Merge https://gitlab.com/QEF/q-e into devel-upflib 2021-01-19 17:44:14 +00:00
Andrea Ferretti 504ce31a46 init_us_1 moved to upflib 2021-01-16 01:07:21 +01:00
fabrizio22 46494302bd XClib - beef interfaces only in XClib (by Paolo) 2021-01-06 16:06:22 +01:00
fabrizio22 509ce8ad64 XClib - all in module xc_lib 2021-01-06 15:42:52 +01:00
fabrizio22 65a3bed86c XClib - funct into XClib - all fldrs 2021-01-06 15:36:00 +01:00
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
Paolo Giannozzi d59300e883 make.depend files and related script updated 2020-08-17 19:04:40 +02:00
Your Name 5ed1efc670 Updated for keeping pace with QE 2020-07-23 10:32:30 +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
Paolo Giannozzi 6a90348831 Small change suggested by Antoine Jay to allow calling run_pwscf more than once 2019-12-19 13:01:10 +01:00
Paolo Giannozzi 322f6b2d6b Removal of unused variables 2019-08-21 09:51:27 +02:00
Paolo Giannozzi 0c73b496bc Removal of USE input_parameters 
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
Paolo Giannozzi 00ff840eed More mp_global cleanup: PHonon, GWW 2019-01-31 22:09:24 +01:00
Paolo Giannozzi 11d764fddf Removal of obsolete lkpoint_dir variable 2019-01-28 22:26:32 +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 6f7bbdf452 More Makefile cleanup: targets pwlibs, phlibs added in order to avoid much 
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
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 a241241d27 updated dependencies 2018-08-05 16:52:11 +02:00
Stefano de Gironcoli 89c9680c04 changes needed due to recent displacement of some wariables to iunits_lr module 2018-08-05 14:58:21 +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
Paolo Giannozzi 84d09bcc20 With the latest change, clean_pw, used in many places, depend upon dft-d3/. 
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
Paolo Giannozzi 99515484f3 Some general-purpose routines for file and directory handling: 
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
Paolo Giannozzi da290b9cad Cleanup of unused or avoidable fixed dimension nsx, make.depend updated 2018-03-02 18:37:09 +01:00
Stefano de Gironcoli cd2e99c523 Merge branch 'master' of https://gitlab.com/QEF/q-e 
Conflicts:
	PW/src/sum_band.f90
 2018-01-10 14:58:38 +01:00
Stefano de Gironcoli 4c4c93c257 define a generic interface for fft_interpolate and move the correspondig routine to FFTXlib 2018-01-08 23:02:08 +01:00