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441 Commits

Author SHA1 Message Date
Jae-Mo Lihm 27cf6103f7 Modularize linear response symmetry - symmetrization of density and potential 2024-08-19 20:28:28 +00:00
Paolo Giannozzi 477667c6ee No atomic wavefunctions needed in GWW 2024-05-08 10:13:31 +02:00
Paolo Giannozzi 5c91c1263c Minor cleanup 
atomic_wfc_acc in a module now; removal of unused variables
 2024-05-03 19:31:23 +02:00
Paolo Giannozzi ed0ee0c769 remove_stack_limits removed 
The ifort-specific machinery that removes the stack limit dates back to many years ago. I don't think it is still needed or useful.
 2024-03-15 14:54:08 +01:00
Paolo Giannozzi d6146e5517 Beta function interpolation routines encapsulated into module beta_mod. 
Important: allocation moved from allocate_nlpot to init_tab_beta
 2024-01-09 15:03:28 +01:00
Paolo Giannozzi db48d42990 Oops, CMake forgotten 2024-01-02 18:22:03 +01:00
Paolo Giannozzi e9c66da611 Duplicated code from GWW deleted, small changes done to interpolation routines 
interp_beta and interp_dbeta to ensure that GWW/simple/ still work. NO WARRANTY.
 2024-01-02 17:37:01 +01:00
Paolo Giannozzi e44da33695 Cleanup of code computing and using interpolation table "tab": 
- tab renamed to tab_beta
- device variable tab_d deleted, replaced by ACC variable tab_beta
 2023-12-04 21:12:40 +01:00
Ye Luo b01dc36885 Merge branch 'cce' into 'develop' 
Add CMake customization for the Cray Fortran compiler

See merge request QEF/q-e!2080
 2023-05-10 20:59:10 +00:00
Ye Luo 63e94d78dc Fix ftn compilation error. 2023-05-08 17:37:26 -04:00
Paolo Giannozzi 6148f5e5c5 Obscure line present in all examples replaced with a much simpler one. 
See https://stackoverflow.com/questions/50148175/what-does-cd-echo-0-sed-s-1-do-in-bash-script

Note: some trailing blanks have been removed as well by the script I used.
Use "git diff -b" to see only the true changes.
 2022-09-03 11:53:33 +02:00
puma e1e1868a06 Solved issue for allocation of temporary objects to be checked again. 2022-08-04 12:18:52 +02:00
puma a54d7bd1a1 As in CMAKE small post-processing executables are but in bin 2022-08-04 12:17:26 +02:00
puma 8d9308df98 Solved issue with post-processing of AB coefficinet file.wq 2022-08-04 12:16:29 +02:00
puma 225e23c4a8 Bug corrected in cmake for pw4gww 2022-07-19 14:13:39 +02:00
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
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