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202 Commits

Author SHA1 Message Date
Ye Luo a4c6bfaa99 Move Modules/wrappers.f90 to UtilXlib/clib_wrappers.f90 2021-06-19 19:44:23 -05:00
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 671f25d895 Merge https://gitlab.com/QEF/q-e into devel-upflib 2021-01-19 17:44:14 +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
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
joshuadelliott ebacfb2a8b Attempt to fix failed cmake build 2020-11-22 23:25:55 +00:00
joshuadelliott 332954cf26 Added functionality to GWL for iterative Www 2020-11-21 00:37:29 +00:00
joshuadelliott 10c4f20d00 Revert "gwl_Www_excitonic_states" 
This reverts commit e2c53b76f9.
 2020-11-20 23:50:08 +00:00
joshuadelliott e2c53b76f9 gwl_Www_excitonic_states 2020-11-20 23:41:24 +00:00
giannozz 27b4f5e495 Direct call to fft_parallel replaced by call to interface routine. 
This removes the only instance of USE fft_parallel in QE
BEWARE: not guaranteed to work
 2020-10-02 08:47:51 +02:00
Eisuke Kawashima c2a86201ed
Fix INTENT 2020-07-21 10:23:29 +09:00
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
giannozz 6dccd3df71 Merge branch 'qrad_of_g' into 'develop' 
Interpolation table in G space

See merge request QEF/q-e!822
 2020-03-14 15:19:43 +00:00
giannozz d40252ddde Merge branch 'develop' into 'develop' 
new FFTXlib based on OpenMP

See merge request QEF/q-e!784
 2020-03-13 11:32:46 +00:00
Paolo Giannozzi 21fe34060c Interpolation table in G space 
Currently the interpolation table for USPP Q functions computes q_i=Q(|G_i|) on
a grid of equally spaced |G_i| ***in units of 2\pi/a0***. As a consequence, the
number of points of the grid for a given cutoff depends upon the size of the
cell (noticed by Anton Kozhevnikov). This does not make sense: the Q functions
are atomic-like quantities and the maximum |G| depends upon the cutoff.
I moved the interpolation table from 2\pi/a0 units to atomic units, as it is
done everywhere else in QE. I am less and less convinced that storing k-points
and G-vectors in 2\pi/a0 units is a good idea, by the way.

BEWARE: this patch changes the behavior of routines init_us_1 and qvan2,
has the potential to break external codes that use QE routines.
 2020-03-12 22:05:47 +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
giacombum 86eb99542e update fft_type_init calls 2020-02-13 17:11:09 +00:00
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
Carlo Cavazzoni f79543aa83 Merge branch 'develop' of gitlab.com:QEF/q-e into develop 2019-09-06 12:57:51 +02:00
Paolo Giannozzi cf088926d6 Small fixes for XLF compilation 2019-08-22 09:11:55 +02:00
Paolo Giannozzi 96afa29f34 Missing and misplaced dependencies in GWL were breaking parallel make 2019-08-17 08:52:43 +00:00
Carlo Cavazzoni 2013cbf5ed Merge branch 'develop' of gitlab.com:QEF/q-e into develop 
Conflicts:
	LAXlib/make.depend
 2019-08-10 18:54:58 +02:00
Carlo Cavazzoni 27adf6d690 - more disentanglement with LAXlib, quite some change inside LAXlib, still few outside. 
Next we have to deal with the removal of the use descriptors stuff
 2019-08-10 18:49:26 +02:00
Paolo Giannozzi ebbb788aa8 No need to add a new variable "isolveph" containing information on the 
diagonalization for the phonon code: existing variable "isolve" does the job.
make.depend updated
 2019-08-07 19:46:20 +02:00
Paolo Giannozzi 023389473d Merge branch 'develop' of gitlab.com:QEF/q-e into myqe 2019-08-07 19:22:36 +02:00
Paolo Giannozzi 4b90a07960 Deallocation without an allocation in the USPP case 2019-08-07 19:12:55 +02:00
Carlo Cavazzoni 5fbc6ecc9c - LAXlib made independent from other module 2019-08-07 14:27:02 +02:00
giannozz abae0dc559 Out-of-bound error when converting (tot,magn) to (up,down) rho. 
Minor update to release notes
 2019-06-05 19:46:10 +00:00
giannozz 131e44cf13 Minor fixes to comments; example for Fermi velocity still contained a buggy 
printout (Max: value was 8\pi times too large) that was meanwhile corrected
 2019-05-17 15:05:35 +02:00
Paolo Giannozzi 10983202ba Calls to nonexistent routines explicitly commented out: they are never 
called in practice but they confuse compilers with debugging flags on
 2019-02-25 21:00:43 +00:00
Paolo Giannozzi e256a3e8dc [Skip-CI] Makefile and documentation cleanup 2019-02-14 09:45:46 +01:00
Paolo Giannozzi 00ff840eed More mp_global cleanup: PHonon, GWW 2019-01-31 22:09:24 +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
fabrizio22 9c87cf7106 full lsda rho conversion 2019-01-21 12:02:37 +01:00
fabrizio22 f3114d67e1 merge develop with rho_updw_mz 2019-01-14 11:40:47 +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
Paolo Giannozzi ab3e8d2f4b iotk removed from CP as well. make.depend updated. 2018-08-18 09:02:36 +02:00
Paolo Giannozzi 97310ee405 Unused references to iotk deleted from GWL 2018-08-17 09:15:42 +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 97f68ff314 routine h_1psi renamed hs_1psi because this is what it does ! 2018-08-07 20:45:56 +02:00
Stefano de Gironcoli bc59e529d8 more missing dependencies for libppcg.a added to Makefiles 2018-08-03 04:15:56 +02:00