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23922 Commits

Author SHA1 Message Date
Pietro Delugas 3b0b595b7d fix-cp with the new-new schema 
all checks passed with ifort 19
 2024-04-12 15:43:42 +02:00
Pietro Delugas f7230d304a use new xml locations for wf_collect and natomwfc 2024-04-12 09:05:13 +02:00
Pietro Delugas add14ee84d adopt schema test version 240411 2024-04-11 17:21:51 +02:00
giannozz 86f3f11bce Merge branch 'makedep' into 'develop' 
Remove remaining make.depend from git.

See merge request QEF/q-e!2320
 2024-04-10 20:35:25 +00:00
Jae-Mo Lihm 103fecd561 Remove remaining make.depend from git. 2024-04-10 20:35:25 +00:00
giannozz c5c9f563ce Merge branch 'qe_dav' into 'develop' 
fix lr_calc_dens, and update turbo_lanczos test

See merge request QEF/q-e!2321
 2024-04-10 20:35:07 +00:00
giannozz 589520decf Merge branch 'new_schema_things' into 'develop' 
New schema things

Closes #674

See merge request QEF/q-e!2323
 2024-04-10 20:34:54 +00:00
Pietro Delugas 40d7b4bf72 adding qexsd read of esm objects 2024-04-10 16:54:01 +02:00
Oscar Baseggio 7600611fd5 fix lr_calc_dens, and update turbo_lanczos test 2024-04-09 12:54:58 +02:00
Pietro Delugas 419e2c999f writing esm element in output when ESM is used 2024-04-08 17:44:54 +02:00
Pietro Delugas 190984bf65 update schema with latest changes 2024-04-08 14:48:31 +02:00
Ye Luo 93d9597e23 Merge branch 'omp-reduction-minus' into 'develop' 
OpenMP reduction deprecated minus operator.

See merge request QEF/q-e!2319
 2024-04-05 20:33:35 +00:00
Ye Luo 4ce4661a0b OpenMP reduction deprecated minus operator. 2024-04-05 15:07:50 -05:00
giannozz 6cb7dc89b7 Merge branch 'atwfc-cp' into 'develop' 
Atomic wavefunctions in CP with GPUs

See merge request QEF/q-e!2318
 2024-04-05 08:27:18 +00:00
Paolo Giannozzi 32e948e770 Fix for xml file back-compatibility 2024-04-05 09:00:58 +02:00
giannozz 5c602d3def Merge branch 'size-consistent' into 'develop' 
Size-consistency in force constants

See merge request QEF/q-e!2316
 2024-04-04 18:08:19 +00:00
Sabyasachi Tiwari b4da3317c8 Fixed errors with EPW with addition of alph 2024-04-04 12:27:33 -05:00
Paolo Giannozzi 72653d9da9 Atomic wavefunctions in CP were broken for GPU execution 2024-04-03 12:34:04 +02:00
Paolo Giannozzi 9ac2ce4a5d Case of xml force constants might work (EPW will not though) 2024-04-02 16:08:59 +02:00
Paolo Giannozzi 3d80326064 Size-consistency in force constants 
The parameter "alph" used to subtract out the non-analytical part from the
force constants should not depend upon the size of the system - see #601
IMPORTANT: not sure what happens with the xml data format
 2024-04-02 14:22:08 +02:00
giannozz da7ff4cae1 Merge branch 'status_size' into 'develop' 
Status size

Closes #673

See merge request QEF/q-e!2315
 2024-04-02 08:18:05 +00:00
giannozz 26bcc6b62e Merge branch 'qe_dav' into 'develop' 
clean sum_band_gpu

See merge request QEF/q-e!2313
 2024-04-02 08:17:53 +00:00
Paolo Giannozzi 666f03cf28 Now compiling 2024-04-02 10:15:52 +02:00
Paolo Giannozzi 4b894233a3 Incorrect MPI variable istatus, fixes #673 2024-04-02 10:12:10 +02:00
Oscar Baseggio 5241170197 clean acc update 2024-03-27 11:07:32 +01:00
giannozz f66b71ef33 Merge branch 'stack-again' into 'develop' 
Another case of too large stack with intel compiler (ifx)

See merge request QEF/q-e!2312
 2024-03-25 11:02:33 +00:00
Paolo Giannozzi 8e8b20cd03 Another case of too large stack with intel compiler (ifx) 2024-03-25 12:00:43 +01:00
giannozz 1a5bbec726 Merge branch 'small_documentation_chores' into 'develop' 
Small documentation chores

See merge request QEF/q-e!2309
 2024-03-25 07:53:52 +00:00
giannozz 61d6197b3b Merge branch 'phonon_cleanup' into 'develop' 
Beginning of phonon cleanup

See merge request QEF/q-e!2310
 2024-03-25 07:53:34 +00:00
giannozz 1b7d1c2295 Merge branch 'qe_dav' into 'develop' 
Porting on GPU of turbo_Davidson with openAcc

See merge request QEF/q-e!2311
 2024-03-25 07:53:18 +00:00
Oscar Baseggio 6fae5bad7e fix sum_band_gpu.f90 2024-03-22 13:22:52 +01:00
Oscar Baseggio a21b64aa17 fix lr_dav_routines.f90 2024-03-22 11:12:26 +01:00
Oscar Baseggio c4bd265279 reduce data transfer with gpu 2024-03-22 11:12:26 +01:00
Oscar Baseggio 90c986158f remove some present 2024-03-22 11:12:26 +01:00
Oscar Baseggio 26e21538a3 insert present data to reduce communications 2024-03-22 11:12:26 +01:00
Oscar Baseggio a1a239c636 port lr_dot.f90 2024-03-22 11:12:26 +01:00
Oscar Baseggio f9055610d6 port all lr_apply_liouvillian.f90 2024-03-22 11:12:26 +01:00
Oscar Baseggio 398690610e fix update on realus.f90 2024-03-22 11:12:25 +01:00
Oscar Baseggio 9c285b3908 porting lr_calc_dens and 'interaction' for NC cases 2024-03-22 11:11:09 +01:00
Oscar Baseggio 0b060a0215 porting of TDDFPT/src/lr_calc_dens.f90 for NC case 
fix a lanczos bug
 2024-03-22 11:11:09 +01:00
Oscar Baseggio 522f49679e check and automatic set num_init and num_basis_max 2024-03-22 11:11:09 +01:00
Oscar Baseggio 300252c6a7 remove lr_ortho calls and use orthogonalize 
reorder some if blocks and do loops
 2024-03-22 11:11:09 +01:00
Pietro Delugas 41fa706256 fix directory name in Makefile of QEHeat/Doc directory 2024-03-21 17:11:18 +01:00
Pietro Delugas 58e98c7e5d remove input_importexport_binary.html from the list of html files to build in PP/Doc 2024-03-21 17:05:49 +01:00
Pietro Delugas 6ac4cb684a remove compiled documentation files from git commited base 2024-03-21 16:49:11 +01:00
Paolo Giannozzi 5b9b80548d Beginning of phonon cleanup 
Remove useless checks, restrictions, cases, logics, etc.etc.
 2024-03-20 15:22:03 +01:00
Ye Luo 57a97fe3ac Merge branch 'ci-j2' into 'develop' 
Set -j 2 to use 2 vCPUs in CI.

See merge request QEF/q-e!2308
 2024-03-19 16:03:59 +00:00
Ye Luo 7456cabe9f Set -j 2 to use 2 vCPUs in CI. 2024-03-19 11:01:46 -05:00
Ye Luo 2599671893 Merge branch 'update-d3q' into 'develop' 
Update d3q plugin submodule.

See merge request QEF/q-e!2307
 2024-03-19 15:57:23 +00:00
Ye Luo 3a5d75e747 Update d3q plugin submodule. 2024-03-19 10:26:43 -05:00