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423 Commits

Author SHA1 Message Date
Iurii Timrov 39a77cecc0 New input hubbard 2022-02-17 21:28:26 +00:00
giannozz 8b70e04dff Merge branch 'upflib_clean' into 'develop' 
Removal of spline interpolation

See merge request QEF/q-e!1702
 2022-01-22 07:19:32 +00:00
Paolo Giannozzi 19f9d8b990 Compilation problem in GWL 2022-01-18 16:56:32 +01:00
Paolo Giannozzi 2746632d60 More spline interpolation removal 2022-01-13 21:54:44 +01:00
Paolo Giannozzi e2e8c7b1ec make inside directories broken by reference to a deleted variable 2022-01-13 11:13:31 +01:00
Paolo Giannozzi 5261c1dc50 Moving gen_us_dy* and gen_us_dj* to upflib, first step 
gen_us_dy and gen_us_dj are very similar to init_us_2, the only real difference
being dj_l/dq or dY_lm/dq instead of j_l and Y_lm. They should be in upflib/ as
well. First step: make a wrapper like for init_us_2 in uspp_init module.
 2021-12-29 10:55:20 +01:00
Ye Luo 6a0d4bbc7f Reduce duplicated lists. 2021-12-22 11:17:26 -06:00
Ye Luo 10dda1a497 Move custom targets to individual components. 2021-12-22 10:23:40 -06:00
Paolo Giannozzi 6b7938bade Annoying "make clean" output removed 2021-12-09 14:32:28 +01:00
Paolo Giannozzi 172b636fae make.depend files are now re-generated by the configure scripts 
Alternatively, they can be re-generated with "make depend"
 2021-10-24 21:51:42 +02:00
Paolo Giannozzi 5d74f827c4 Remove make.depend files from git 2021-10-24 21:29:29 +02:00
giannozz f5e62184a3 Merge branch 'spinorb' into 'develop' 
Spin-orbit cleanup

See merge request QEF/q-e!1604
 2021-10-24 10:01:09 +00:00
Paolo Giannozzi 92e2238e35 More spin-orbit cleanup 
I didn't like the way spin-orbit-related variables were distributed between
upflib and the main code. Now upflib has an internal flag for spin-orbit
calculations, set when variables are allocated to the same value as in the
main code (and not the oher way round). Given the small number of variables
left in spin-orbit modules in upflib and in the main code, I think that both
should be merger into the "uspp" and "noncolin" modules, respectively.
 2021-10-24 10:22:44 +02:00
Paolo Giannozzi 1c1cf38215 Fix compilation with __MPI_MODULE 2021-10-23 15:12:38 +02:00
Paolo Giannozzi 9900252cd4 Reshuffling of spin-orbit variables 2021-10-22 07:56:50 +02:00
Paolo Giannozzi 092bf5c2c5 Merge branch 'develop' of https://gitlab.com/QEF/q-e into us_acc 2021-10-19 10:00:25 +02:00
Paolo Giannozzi 7325841a17 Link glitch in GWW 
Phonon libs should come before PW libs to avoid trouble with stupid linkers.
Also: link LR_Modules as well (again, stupid linkers that link useless stuff)
 2021-10-14 14:05:38 +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 e5771b05a0 Merge branch 'rmmdiis_elena_merge_request' into 'develop' 
Optimized gram-schimdt routines and reorganization of routines in KS_Solver/DENSE

See merge request QEF/q-e!1578
 2021-10-04 13:48:29 +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 Giannozzi f8e618e62e Cleanup of unused spin-orbit variables 2021-09-23 17:01:05 +02:00
Paolo Umari e8493b4702 Removed some recently and less recently introduced bugs. 2021-09-16 12:52:40 +02:00
Paolo Umari 5775c1ef79 Solved recently introduced bug 2021-09-15 15:03:58 +02:00
Paolo Giannozzi e2c4b34e76 Alignment to latest changes 2021-09-09 20:58:40 +02:00
giannozz 72c5c4e267 Merge branch 'develop' into 'us_acc' 
# Conflicts:
#   GWW/CMakeLists.txt
#   PHonon/PH/solve_linter.f90
 2021-09-09 15:47:09 +00:00
Paolo Umari fbc6a746cf Forgot cmake 2021-09-09 10:41:07 +02:00
Paolo Umari 3d09ec2b57 I forgot this. 2021-09-09 08:30:53 +02:00
Paolo Umari 39dbe88f52 Added new GW STRATEGY: EASY 2021-09-08 14:14:29 +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 a5f38e49a7 FIX: compilation issues with -acc 
- duplicated files renamed
	- duplicated turbo_spectrum.o removed from libtddfpt.a
	- dependencies updated
 2021-09-02 19:27:15 +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 55905c57a0 Compilation of GWL failing on some compilers due to missing link with upflib 2021-08-26 11:06:13 +02:00
Ye Luo a5737acefd Correct binary name. 2021-07-21 12:07:00 -05:00
Ye Luo 5185853e76 Add executables missing in CMake. 2021-07-21 12:06:35 -05:00
Fabrizio Ferrari de902ae25c redundant ntids declaration 2021-07-12 14:29:01 +00:00
Ye Luo a4c6bfaa99 Move Modules/wrappers.f90 to UtilXlib/clib_wrappers.f90 2021-06-19 19:44:23 -05:00
Daniele Cesarini 042a8ca1a0 CMake fixes for shared lib builds and added a CI build for NVHPC 2021-04-06 19:07:49 +00:00
Jae-Mo Lihm e59e176fcd Revert "Merge branch 'revert-c395d46c' into 'develop'" 
This reverts commit 194acab48e, reversing
changes made to c395d46c8d.
 2021-04-03 12:26:30 +09:00
Pietro Delugas 78fc480a78 Revert "Merge branch 'commutator' into 'develop'" 
This reverts merge request !1368
 2021-04-02 16:03:58 +00:00
Jae-Mo Lihm 27dd382b82 Rename indv_ijkb0 to ofsbeta. 
See https://gitlab.com/QEF/q-e/-/issues/184.
 2021-04-01 18:45:47 +09:00
Paolo Giannozzi 10ac914e8f Removal of confusing commented out lines. find_free_unit is obsolete and 
should nolonger be used: use "open ( newunit=..., ... )" instead
 2021-02-18 10:27:16 +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