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1714 Commits

Author SHA1 Message Date
carcava c62ba25570 bug fix 2020-03-16 12:47:49 +01:00
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
carcava f714e03447 more CP optimizations 2020-02-23 16:19:27 +01:00
carcava d563c20297 substitute many smal dgemm with a bigger one 2020-02-22 18:14:48 +01:00
giacombum 86eb99542e update fft_type_init calls 2020-02-13 17:11:09 +00:00
Riccardo Bertossa fd27158058 CP: implemented change of nose termostat parameters with autopilot (fnosep, nhpcl) 2020-02-03 11:27:36 +01:00
carcava 38f80cfaa1 - use the new descriptor initi subroutine 2020-02-02 00:56:40 +01:00
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
Paolo Giannozzi 7616d9834e Nonexistent variable in serial case 2020-01-29 08:13:55 +01:00
Paolo Giannozzi ffd53eb4da Dependencies updated 
Two routines in KS_Solvers/PPCG aligned to latest LAXlib changes
 2020-01-28 14:58:32 +00:00
carcava 886c825a12 - fixing a syntax error 2020-01-25 11:28:40 +01:00
carcava 45522b457e Merge branch 'develop' into laxlib 
Conflicts:
	CPV/src/cglib.f90
	CPV/src/cplib.f90
	CPV/src/ldaU.f90
	CPV/src/ldaUpen.f90
	CPV/src/nl_base.f90
	CPV/src/ortho.f90
	CPV/src/wave.f90
 2020-01-25 11:01:23 +01:00
giannozz cda6ff12b8 Merge branch 'misc_io' into 'develop' 
Do not broadcast input object if not read from data file: some compilers crash

See merge request QEF/q-e!743
 2020-01-21 13:02:00 +00:00
Riccardo Bertossa 0a9c825f10 ion_velocities = 'random' was not working in cp.x when starting from scratch, but only when doing a restart. 2020-01-21 12:58:32 +00:00
Paolo Giannozzi f493c87944 Do not broadcast input object if not read from data file: some compilers crash 2020-01-19 19:21:05 +01:00
carcava 4d912d40d7 - protecting calls where nh(is) is 0, to avoid compilers complaining 2020-01-15 11:46:26 +01:00
carcava ac95954044 - MKL does not like DGEMM size parameters being 0... 2020-01-14 13:19:37 +01:00
carcava 635d6fd506 - bug fix 2020-01-12 23:44:27 +01:00
carcava 187c427f37 - changes required by the new data layout of the positions and pseudos 2020-01-12 18:29:09 +01:00
carcava b4944ece92 Merge branch 'develop' into rm-sorting-atom-in-cp 2020-01-12 11:19:38 +01:00
carcava 0ce4bd9f7e - changes have broken OpenMP parallelization, removed for now.... 2020-01-12 11:16:47 +01:00
carcava b8045b5053 - a lot of fix and loop refactoring 2020-01-11 18:04:47 +01:00
Paolo Giannozzi 3a5b0df082 More removal of unused references to DDOT 2020-01-09 15:33:14 +00:00
carcava d29ad5cdf0 - bug fixing... 2020-01-08 01:24:30 +01:00
carcava ab74e47548 - bugs fix! 2020-01-07 00:07:41 +01:00
carcava f5926bae2f - the Big pseudo mess is started 
- NOT VERIFIED WITH ULTRASOFT!!
- But at least it compile and working with Norm Conservig
- to be continued...
 2020-01-06 16:43:02 +01:00
carcava afb24d867a - start removing nvb and the requirement that all ultrasoft species appearing before non-us ones 2020-01-05 18:52:01 +01:00
carcava 6dde27b201 - more fix, using the right size for vectors 2020-01-05 11:19:43 +01:00
carcava d24182d65e - fixed bug in the use of ityp varaible 2020-01-05 10:21:04 +01:00
carcava 89615282fe - first refactor to remove the sorting of atomic position in CP 2020-01-05 00:09:02 +01:00
carcava 04d9f24e9c Merge branch 'develop' into laxlib 
Conflicts:
	PP/src/projwfc.f90
	PW/src/pwscf.f90
 2020-01-03 23:24:22 +01:00
carcava c52896f733 - fix for parallelization when there are MPI tasks without G vectors (ngw==0) 2020-01-03 16:22:39 +01:00
carcava d448ff386c - fix NaN occurring when some processors has 0 (ngw==0) G vectors 2020-01-01 19:40:03 +01:00
Paolo Giannozzi 3e6d2817a9 Task groups do not work with EXX in CP: disabled (Hsin-Yu Ko) 2019-12-03 08:55:22 +01:00
Paolo Giannozzi d31df2ab1b MetaGGA meta-confusion 
There was a name conflict between new metaGGA module in Modules/ and the one
in CPV. The latter has been renamed metagga_cp
 2019-12-02 12:00:07 +01:00
Paolo Giannozzi 6af4b4c456 Minor fixes 
make.depend updated to reflect new XC code
 2019-12-02 11:35:54 +01:00
giannozz d90b7f6281 Documentation updated 2019-11-28 11:06:47 +01:00
Carlo Cavazzoni 39b95ce7c7 Merge branch 'develop' into laxlib 
Conflicts:
	LAXlib/mp_diag.f90
	PP/src/projwfc.f90
	PW/src/pwscf.f90
 2019-11-09 10:39:17 +01:00
Pietro Delugas e1051d3a39 fixing the counting of wfcU in ldaU.f90 in CP 
the counted was counting all atomic wfc instead of only those with the
Hubbard correction.

 Changes to be committed:

	modified:   ldaU.f90
 2019-10-15 15:50:13 +02:00
Pietro Delugas a49cb6c6c2 fixing atomic labels in cp xlm output 2019-10-13 20:32:17 +02:00
Paolo Giannozzi fd7123038b XML file is always read by one processor, broadcast to all others, not 
only when final data is read but also in case of restart, nscf calculations.
Function qexsd_readschema is now a subroutine, following the rule that
- functions should be preferred when only one variable is changed,
- subroutines should be used instead in all other cases.
 2019-10-06 19:19:23 +02:00
Carlo Cavazzoni 14a8e2c4a8 Merge branch 'develop' into laxlib 2019-09-24 17:22:01 +02:00
Carlo Cavazzoni 3a96ba2553 Merge branch 'develop' of gitlab.com:QEF/q-e into develop 2019-09-24 17:21:10 +02:00
T. Thonhauser fe6c243953 Merge branch 'develop' of gitlab.com:QEF/q-e into vdW_kernel_on_the_fly 2019-09-24 09:25:30 -04:00
giannozz 3f09a1307a For nonlocal vdW functionals, the value of "vdw_corr" was not written to xml 
but it was read from it, producing a bogus printout. Noticed by Timo in
phonons with nonlocal functional. Fixed by setting to vdw_corr='none'
 2019-09-24 11:36:37 +02:00
T. Thonhauser 7ae21fc668 Calculate vdW kernel on the fly: fourth commit 
In this commit, the entire Quantum Espresso environment is updated so
that "make all" succeeds and produces functional codes. The resulting
codes were tested with the test-suite and all related tests passed. In
addition, I did some more extensive testing with van der Waals systems,
using the option "verbosity = 'high'" so that the non-local corr. energy
is written out explicitly; in all cases, results were identical to
qe-6.4.1 (also tested in parallel).

Overall, I updated 21 Fortran source files, mostly related to the
handling of the kernel file name(s). Modules/xc_rVV10.f90 saw more
substantial changes and now also computes the kernel on the fly. The
two routines PW/src/generate_rVV10_kernel_table.f90 and
PW/src/generate_vdW_kernel_table.f90 are now removed.

In addition, I updated the developer manual and the PW user guide. I
edited two Makefiles and ran "make depend", resulting in 6 changed
make.depend files. I updated 5 scripts and one README file, mostly
related to examples.

Finally, some of the reference files in the test suite and in some
examples had a rather old format and a "diff" after running those cases
shows unnecessarily many differences. I thus created new reference data
for the vdW cases in the test suite (running "make create-reference-pw")
and I updated the PHonon/examples/example16 and
PW/examples/vdwDF_example references (23 files updated, 11 files
deleted, and 6 files added; the file and directory structure of the
delta-scf calculations needed some more substantial updating). I also
updated PP/examples/ACF_example/reference_vdw-df-cx/atoms.out.

At this point I will do some final testing and cleaning-up of the code.
The next commit fill be the final commit.
 2019-09-23 14:50:52 -04:00
Carlo Cavazzoni 2ab74effc0 Merge branch 'develop' into laxlib 2019-09-20 15:08:36 +02:00
Carlo Cavazzoni 2274ab71d8 Merge branch 'develop' of gitlab.com:QEF/q-e into develop 2019-09-20 15:06:47 +02:00
Paolo Giannozzi 876d7829d9 make.depend updated: the old one for EPW apparently broke compilation 2019-09-20 12:06:35 +00:00