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1430 Commits

Author SHA1 Message Date
Alberto Otero de la Roza 684c8a4dad do not multiply the at by alat in pw2critic.x 2019-09-10 17:27:58 +01:00
fabrizio22 ff6c94ea2e benchmark_libxc test program updated with GGA derivatives 2019-09-10 16:31:31 +01:00
Paolo Giannozzi 9a3e1dc7b1 More I/O cleanup (or messup) 
Routines filling xml objects: qexsd_init_*, with QE variables passed as
arguments, taken out from qexsd_module and moved to a separate qexsd_init
module in file Modules/qexsd_init.f90. In the process, some unused variables
have been removed and make.depend updated.
No true changes and no side effect expected, just some re-ordering.
There are still some qexsd_init_* routines that either follow a different
logic, or that are called inside routines in qexsd_module (notably: general,
parallel, timing info, MD steps) that write the xml file, or that contain
references to QE modules. These will be fixed sooner or later.
 2019-08-12 12:39:12 +02:00
Paolo Giannozzi 96cefd0402 Subspace size for Davidson diagonalization in phonon code reverted to 4: 
reduction to 2 requires more though and experiments. Two fixes to comments.
 2019-08-09 08:44:38 +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
Carlo Cavazzoni 5fbc6ecc9c - LAXlib made independent from other module 2019-08-07 14:27:02 +02:00
Paolo Giannozzi 8183b7ecb0 Dumb compilation error 2019-07-18 07:43:42 +02:00
Paolo Giannozzi efb97211c4 Unexpected side effects of removal of "input_parameters" in phonon: 
it is used in an obscure and nonlocal way. Reverted for the time being.
Some more cleanupo here and there
 2019-07-17 16:55:45 +02:00
giannozz 5787b68afd More input_paraneters removal 2019-07-15 18:29:50 +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
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
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 078fc9fdbe Minor documentation updates and source cleanup 2019-07-09 17:32:45 +02:00
Paolo Giannozzi 03d658a85a plot_num=1 wasn't working any longer as expected: local potential was 
missing. Also: spin_component=0 should yield the spin-averaged potential
 2019-07-05 21:51:12 +02:00
fabrizio22 686dd6cf6c benchmark_libxc updated and a few fixes 2019-06-26 17:43:00 +02:00
fabrizio22 48ef4e0f01 init_xc removed and some clean-up 2019-06-25 14:44:26 +02:00
fabrizio22 4a8bd335b5 metaGGA vectorized and libxc incorporated 2019-06-24 13:42:51 +02:00
giannozz 368e9f968b DOS calculation wasn't honoring "bz_sum='smearing'" if the nscf calculation 
was performed with tetrahedra, contrary to what stated in the documentation
 2019-06-19 17:19:04 +02:00
fabrizio22 da3e7e780e a fix in PP/src/punch_plot.f90 2019-06-18 16:11:06 +02:00
Fabrizio Ferrari dfddf86119 init_xc removed except in funct.f90 and other adjustments 2019-06-10 16:00:23 +00:00
giannozz 52e50efc6f Out-of-bound error when converting (tot,magn) to (up,down) rho. 
Minor update to release notes
 2019-06-07 14:47:21 +00:00
Fabrizio Ferrari 2779cbf237 hybrid GGA for libxc added 2019-06-07 11:22:04 +00:00
Fabrizio Ferrari 87c95386dc A fix in ppacf 2019-06-05 09:37:38 +00:00
Fabrizio Ferrari 34e02eb0a2 A fix in PP/ppacf.f90 and minor fixes in funct.f90 2019-06-04 17:21:57 +00:00
giannozz 2e6417a093 Out-of-bound error when converting (tot,magn) to (up,down) rho. 
Minor update to release notes
 2019-06-04 13:19:55 +00:00
Fabrizio Ferrari 9a5bc8d5a8 GGA vectorized and libxc functionals included 2019-06-04 07:26:24 +00:00
Paolo Giannozzi 856b29ed29 Previous fix wasn't completely correct 2019-06-03 22:32:14 +02:00
giannozz 6896bfcd5a Out-of-bound error when converting (tot,magn) to (up,down) rho. 
Minor update to release notes
 2019-06-03 19:55:31 +00:00
giannozz 022652bf29 Cleanup: init_us_1 2019-05-30 19:54:44 +00:00
Paolo Giannozzi fdb341fe50 Removal of workaround for old xml format 2019-05-17 22:30:50 +02:00
giannozz a8c3b35c26 Re-initialization of pseudopotentials, g vectors, FFT, charge density, 
potentials, moved out of read_xml_rho. Should be harmless.
 2019-05-17 16:06:48 +02:00
giannozz 867b735770 Merge branch 'master' of gitlab.com:giannozz/q-e 2019-05-17 15:09:39 +02:00
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 a2c432aa08 Two bugs in WannierHam, courtesy Ruixiang Zhou 2019-05-16 15:58:54 +02:00
Paolo Giannozzi c760def76e Added information on output file format 2019-05-16 15:51:00 +02:00
Paolo Giannozzi ba6eb8e616 DOS characters CRLF (or whatever it is) removed from recently added 
routine: they break the "make depend" machinery. make.depend updated.
 2019-05-12 09:14:14 +02:00
giannozz 3301265d42 Merge branch 'master' into 'develop' 
Cleanup

See merge request QEF/q-e!437
 2019-05-11 06:45:21 +00:00
Paolo Giannozzi 9c72dfdef7 Oops ... RETURN in main code not accepted 2019-05-11 08:39:17 +02:00
Paolo Giannozzi dab13dd4d7 Merge branch 'develop' of gitlab.com:QEF/q-e 2019-05-10 21:36:39 +02:00
fabrizio22 27674d7789 Aligned with develop 2019-05-09 15:40:14 +02:00
Paolo Giannozzi e6823a253d Some cleanup of I/O 
For one k-point the wavefunction was saved to disk in distributed form
at each ionic step. This is unnecessary and wasteful.
 2019-05-09 14:49:13 +02:00
Paolo Giannozzi 27d8caa034 Bogus error in pp.x due to bad (up,down) => (tot, magn) conversion 2019-05-08 22:07:58 +02:00
fabrizio22 d60e77510d some small corrections 2019-05-08 17:29:58 +02:00
fabrizio22 7cabcd6a46 Aligned with develop 2019-05-08 12:14:35 +02:00
fabrizio22 5e5884bf6a master updated 2019-05-08 12:08:43 +02:00
giannozz a4435247fe Variable "npw" made explicitly local in a few place. Reminder: 
global variable "npw" must not be use,d I want to get rid of it
 2019-05-03 16:15:01 +02:00
fabrizio22 09e9f103c0 Aligned with develop 2019-05-03 12:39:09 +02:00
Paolo Giannozzi e3cad4307a More cleanup of restart for postprocessing codes: initialization recast 
into a way that is more reminiscent of what it is done in the scf code.
Should be harmless (if any, it might fix partially implemented cases).
I cannot however rule out the possibility that changing the order of
calls, the result changes: it is not always clear who needs what.
 2019-04-25 21:16:52 +02:00
Paolo Giannozzi 2533b86560 Cleanup of unused variables in PPACF; a few more changes in read_file, 
aimed towards a more rational initialization after reading data files
 2019-04-23 08:25:23 +02:00
Paolo Giannozzi b9e7f2a6c5 Removal of unused variables and options, make.depend updated 
Release-notes updated with recent PPACF fixes by Yang Jiao (Chalmers)
 2019-04-21 21:03:32 +02:00