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15669 Commits

Author SHA1 Message Date
giannozz 39ca8859df Merge branch 'develop01' into 'develop' 
Debug of USPP in EPW

See merge request QEF/q-e!533
 2019-07-17 11:42:16 +00:00
Samuel Ponce 8b3b1b713c Update the uspp test since USPP only works 
with vme == .true. now.
 2019-07-17 12:16:25 +01:00
Samuel Ponce 28fb9455c1 Debug of USPP 
By R. Margine.
 2019-07-17 11:46:47 +01:00
giannozz 79b08ee47f Merge branch 'myqe' into 'develop' 
Misc problems in recent changes

See merge request QEF/q-e!532
 2019-07-16 17:11:33 +00:00
Paolo Giannozzi ac9d5fb79a Workaround for bogus and not-so-bogus out-of-bound errors in function 
"matching". Not sure the fix is right, but it looks less wrong than before
 2019-07-16 16:52:43 +00:00
Paolo Giannozzi 3143fe1f3f Missing initialization of arrays used in computation of dV_xc/d\rho might 
cause strange crashes in spin-polarized phonon calculations.
In spite of a recent extensive review, the phonon makefile did not have all
needed dependencies in place: changes to Modules/ were ignored by "make ph"
 2019-07-16 16:48:55 +00:00
giannozz 9c39e7a1b3 Merge branch 'myqe' into 'develop' 
Yet Another Dumb Mistake

See merge request QEF/q-e!531
 2019-07-16 15:33:01 +00:00
giannozz 2fd4fe3e19 Yet Another Dumb Mistake 2019-07-16 15:35:33 +02:00
Pietro Delugas e518fdecfc Merge branch 'fix_conf_hdf5' into 'develop' 
fixing configure for hdf5

See merge request QEF/q-e!530
 2019-07-16 08:28:34 +00:00
Pietro Delugas ef3579c992 fixing configure for hdf5 2019-07-16 08:28:34 +00:00
giannozz 88c4fd051a Merge branch 'myqe' into 'develop' 
Cleanup

See merge request QEF/q-e!529
 2019-07-15 16:43:17 +00:00
giannozz 5787b68afd More input_paraneters removal 2019-07-15 18:29:50 +02:00
Paolo Giannozzi e76af65d83 Cleanup 
Both "printable" and "writable to xml" versions of the "smearing"
variable are computed in the same place (set_occupancies.f90)
 2019-07-15 16:44:19 +02:00
giannozz 6a5ae6537f Merge branch 'myqe' into 'develop' 
Fixed dumb mistake in yesterday's commit

See merge request QEF/q-e!528
 2019-07-15 08:55:21 +00:00
Paolo Giannozzi 79732989fe Oops ... 2019-07-15 10:44:56 +02:00
Paolo Giannozzi 3d1fdbf80f Even more remarkable: 
Marzari-Vanderbilt is ok, methfessel-paxton without capitals ..
 2019-07-15 10:43:59 +02:00
Paolo Giannozzi cebdeb95ce One more fix to recent commits 
Apparently, setting smearing to "Gaussian" instead of "gaussian" causes
an obscure crash in FoX because the code expects "gaussian" in another
well hidden place and does not recognizes "Gaussian". Oh well.
 2019-07-15 10:14:45 +02:00
Paolo Giannozzi 7884c7a8f1 Fixed dumb mistake in yesterday's commit that was breaking (once again) 
the buildbot for all cases with smearing. Setup of spin variables moved
to a single place
 2019-07-15 08:22:15 +02:00
giannozz 117d9f4ebe Merge branch 'myqe' into 'develop' 
Fix for last commit

See merge request QEF/q-e!527
 2019-07-14 15:15:06 +00:00
Paolo Giannozzi d115c07456 References to input_parameters removed 2019-07-14 10:57:37 +02:00
Paolo Giannozzi 1c10775112 Better to be on the safe side 2019-07-14 07:45:37 +02:00
Paolo Giannozzi 0bd3bd57a8 Forgotten setting of a character variable broke the buildbot 2019-07-14 07:41:13 +02:00
Paolo Giannozzi 0c73b496bc Removal of USE input_parameters 
Module input_parameters should be used ONLY to read input variables.
Once variables are read, they must be copied into QE modules and
input_parameters should be no longer used. Morever, input_parameters
is initialized ONLY when input is read, NOT when the data file is read.
 2019-07-13 21:23:32 +02:00
giannozz 447db7de8f Merge branch 'myqe' into 'develop' 
Final (?) step of xml I/O cleanup

See merge request QEF/q-e!526
 2019-07-13 17:43:03 +00:00
Paolo Giannozzi 4273380104 Final (?) step of xml I/O cleanup 
Copy of the xml tags into QE variables is now performed by same routines
in qexsd_copy for both PW and CP. Initialization of occupations is done
in new routine "set_occupations" both when reading from file and when
starting from input data.
 2019-07-13 08:57:45 +02:00
giannozz 761ac644f2 Merge branch 'myqe' into 'develop' 
Prevent possible out of bound error

See merge request QEF/q-e!525
 2019-07-12 20:01:16 +00:00
Paolo Giannozzi e1f2c84ea1 More I/O cleanup: occupancies 2019-07-12 21:37:26 +02:00
Paolo Giannozzi 37e89594c8 Prevent possible out of bound error 2019-07-12 12:00:22 +02:00
giannozz ac870c0433 Merge branch 'myqe' into 'develop' 
More I/O cleaning and workarounds

See merge request QEF/q-e!523
 2019-07-12 09:44:29 +00:00
Paolo Giannozzi a4e833eb7f More I/O cleanup: fermi energy 2019-07-12 11:35:04 +02:00
giannozz 6603d83219 Merge branch 'movefar' into 'develop' 
made format fields larger so that when atoms diffuse long distances the field...

See merge request QEF/q-e!524
 2019-07-12 09:33:37 +00:00
Ronald Cohen 1feb6d54ff made format fields larger so that when atoms diffuse long distances the field can hold the positions 2019-07-11 22:43:17 +02:00
Paolo Giannozzi 2207c16db9 More I/O cleanup: starting k-points 2019-07-11 22:32:55 +02:00
Ronald Cohen fccb136718 made format fields larger so that when atoms diffuse long distances the field can hold the positions 2019-07-11 19:41:40 +02:00
Paolo Giannozzi 2334e9c23a Workaround for weird phonon symmetry errors 2019-07-11 17:05:28 +02:00
Paolo Giannozzi 7d776ea10f Merge branch 'develop' of gitlab.com:QEF/q-e into myqe 2019-07-11 16:55:24 +02:00
giannozz 46cd122da0 Merge branch 'add_spin_scdm' into 'develop' 
Adding support for SCDM with spinor wavefunctions

See merge request QEF/q-e!522
 2019-07-11 12:34:56 +00:00
Paolo Giannozzi 16757dd674 More I/O cleanup 
k-points are read together with weights
 2019-07-11 14:28:32 +02:00
Giovanni Pizzi 14f381951b Adding support for SCDM with spinor wavefunctions 
Moreover, this adds a few speed improvements and
bug fixes:
- some `davcio` routines moved out of a loop to
  read only once the files
- using double precision where appropriate
- using slow Fourier transform that ends up being
  faster than FFT since only the values of psi at
  some pivot points are needed in SCDM

The code has been implemented by Jae-Mo Lihm and
merged into the Wannier90 code in
https://github.com/wannier-developers/wannier90/pull/277

Co-Authored-By: Jae-Mo Lihm <jaemolim96@gmail.com>
 2019-07-11 14:03:41 +02:00
Paolo Giannozzi 289dae0057 New-style array passed as old-style was giving a segfault on Intel 12: 
converted new routine to new style arrays
 2019-07-11 13:03:48 +02:00
giannozz 61640ac810 Merge branch 'myqe' into 'develop' 
Avoid bogus error in automated tests due to warning. Note the FIXME.

See merge request QEF/q-e!521
 2019-07-11 10:55:22 +00:00
Paolo Giannozzi 3ccbdc035d Avoid bogus error in automated tests due to warning. Note the FIXME. 2019-07-11 10:56:50 +02:00
giannozz 6d25d7dbcd Merge branch 'myqe' into 'develop' 
Some more I/O cleanup

See merge request QEF/q-e!519
 2019-07-10 21:14:15 +00:00
Paolo Giannozzi f5a472dd57 Possible segmentation fault with hybrid functionals and localization 
if k-points are used (Fabrizio)
 2019-07-10 23:05:19 +02:00
Paolo Giannozzi 3bcc0741a9 Change of format in print + no space after "P=" in benchmark => 
bogus error message in test-suite (xdm). Space added to benchmark.
 2019-07-10 22:51:24 +02:00
Paolo Giannozzi 5d91f395e9 Some more I/O cleanup 2019-07-10 13:49:28 +02:00
giannozz 2a8ecebaeb Merge branch 'myqe' into 'develop' 
plot_num=1 wasn't working any longer as expected

See merge request QEF/q-e!516
 2019-07-09 15:57:20 +00:00
Paolo Giannozzi 078fc9fdbe Minor documentation updates and source cleanup 2019-07-09 17:32:45 +02:00
giannozz cc1909409d Merge branch 'extreme' into 'develop' 
add more digits for printing pressure stress and energy for extreme conditions

See merge request QEF/q-e!517
 2019-07-08 17:09:34 +00:00
Ronald Cohen c76c1bda4c change Ryd to Ry 2019-07-08 18:26:53 +02:00