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86 Commits

Author SHA1 Message Date
Paolo Giannozzi 07fb9366d8 [skip-CI] The automatic download of pseudopotentials does not work if the name of input file does not end with ".in" 2020-07-18 07:04:37 +00:00
andreaurru247 6fad6d23dd jobconfig updated 2020-07-17 12:44:01 +02:00
Sasha Fonari 83b0a16e38 Add libbeef C-Fortran interface 2020-07-06 13:46:29 -04:00
Hari 4950216341 supercond_update 2020-07-01 12:18:11 -04:00
giannozz 38cda5bf77 Merge branch 'patch-10' into 'develop' 
Add ion_positions='try_from_file' mode

See merge request QEF/q-e!937
 2020-06-06 17:06:14 +00:00
Paolo Giannozzi 0acff5d012 Added first test for PP in pp_acf. Very simple for the time being. Also: 
renamed the various extract-*.x to extract-*.sh. The .x suffix is a source
of confusion.
 2020-05-26 16:00:02 +00:00
afonari 81b4ebc56a Merge branch 'develop' into 'patch-10' 
# Conflicts:
#   PW/src/input.f90
 2020-05-26 13:30:17 +00:00
T. Thonhauser 105d7b09c0 vdW-DF: adding test-suite examples and cleanup 
We added test-suite examples for some of the new van der Waals
functionals. With the implementation of the kernel-on-the-fly vdW-DF
method, the individual tests run a little longer because the kernel is
being calculated every time. We thus cleaned-up the pw_vdw test-suite
examples so as to probe for fundamental functionality (testing for
different Z_ab values, stress, etc.) rather than testing all variants
individually. We also changed the naming convention to align with the
functional tested.
 2020-05-25 14:20:26 -04:00
Sasha Fonari 49c6f4a5de Move REWIND into read_namelists 2020-05-22 10:51:17 -04:00
Sasha Fonari c1c89f816d Add pw_workflow_vc-relax_scf test 2020-05-21 14:39:41 -04:00
Sasha Fonari d868fb815a Switch to use from_file 2020-05-21 13:52:48 -04:00
Sasha Fonari d92550d3a3 Add tests 2020-05-20 16:46:07 -04:00
Jae-Mo Lihm b03bdec04f Add test ph_ahc_diam on e-ph self-energy 2020-05-03 13:49:43 +09:00
Paolo Giannozzi a26ed510f5 [skip-CI]Division by zero in tetrahedra 
Harmless but breaks debugging options. Tetrahedra tests slightly modified.
 2020-04-25 20:51:15 +00:00
Iurii Timrov cb27522d4b Added tests in the test-suite to check DFT+U+V forces and stress, 
and the calculation of U and V from the DFT+U+V ground state.
Also changed tests for DFT+U to start from the DFT+U ground states
and check forces and stress.
Other small corrections.
 2020-04-22 21:21:21 +02:00
Hyungjun Lee f55a191580 updates 2020-04-10 00:32:07 -05:00
Jae-Mo Lihm 501b78cb04 Implementation of Fourier interpolation of phonon dvscf 2020-03-27 10:38:49 +00:00
Hyungjun Lee 0c5864d361 PAW in EPW 2020-03-25 03:13:17 -05:00
Jae-Mo Lihm 87fe987c3f Add ph.x test for trans = .false. 2020-03-20 21:17:56 +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
Samuel Ponce 8b0b45996b The new EPW scdm test is no longer tested. 
Too unstable. Need careful look.
 2020-01-27 17:04:41 +01:00
Paolo Giannozzi 2508a55abe Stress cleanup 
Cleanup of the stress.f90 routine. Stress with GGA in the noncolinear case
should work now, but it is still untested: do not trust the added tests.
Stress for meta-GGA in the LSDA case is not yet implemented.
 2019-12-27 09:18:54 +01:00
Iurii Timrov ab12d2e2d5 Added two examples to the test-suite to test PHonon+U with PAW 
(metal and insulator)
 2019-12-06 12:32:11 +00:00
Iurii Timrov 8070cabf21 1) Adjusted the threshold for the HP test to make it faster 
2) Added a test for PHonon+U with USPP for an insulator
 2019-12-03 18:18:02 +00:00
Iurii Timrov e63e1cb526 Added two tests for HP: 
1) Calculation of U for a 2D ferromagnetic insulator, with PAW (CrI3)
2) Calculation of U for a ferromagnetic metal, with PAW (Fe)
 2019-12-01 20:51:05 +00:00
Iurii Timrov 853f16e17e Added two new tests for PH and HP: 
1) Test HP with PAW for an insulator, with fractional translations
2) Test PH with USPP for a metal with +U correction
 2019-11-29 13:46:14 +00:00
Samuel Ponce 0dce0fee0b Disable test-suite/epw_scdm/epw3.in test. 
Too unstable for now.
 2019-11-28 17:55:08 +01:00
Iurii Timrov c676f44b1c Added example for PHonon (PAW for metal) to the test_suite 2019-11-26 19:50:58 +00:00
Samuel Ponce 008d11a23d Support for SCDM in EPW. 
Addition of a test.
Courtesy of R. Margine.
 2019-11-26 17:14:32 +01:00
Iurii Timrov 542d550c12 HP tests in test_suite 2019-11-24 16:21:01 +00:00
Samuel Ponce 8f0c995e9d Re-activate superconductivity test. 2019-11-22 18:09:39 +01:00
Samuel Ponce 9ff52cfbe2 Addition of a new test for the HP code. 2019-11-22 14:45:47 +01:00
Samuel Ponce 61df8418c6 Debug a deallocation. 
Temporary comment out epw_super/epw1.in and epw_super/epw2.in
[Not working at present].
 2019-11-20 17:21:37 +01:00
Pietro Delugas ca812c0fac [skip ci] add test for pbe noncolin magnetic case 
modified:   jobconfig
	new file:   pw_noncolin/benchmark.out.git.inp=noncolin-pbe.in
	new file:   pw_noncolin/noncolin-pbe.in
 2019-11-02 21:30:31 +01:00
Samuel Ponce f648c869c0 Update on the metal implementation 
Add a restart test
 2019-10-23 22:23:15 +01:00
Felix Goudreault 85e270aca7 Added test for IBTE in metals. 2019-10-10 18:05:35 -04:00
Samuel Ponce e67c9e9dd9 Change the default vme == .false. to .true. 2019-09-21 17:09:48 +01:00
Samuel Ponce 3c9278c4b1 New test for mobility in polar materials. 2019-09-16 17:46:43 +01:00
Samuel Ponce 09ba7a7df8 New tests for ibte mobility. 2019-09-14 17:44:54 +01:00
Samuel Ponce 0c470ac075 Align EPW with Wannier v 3.0.0 
Also changed EPW version number from 5.0 to 5.1
Add new tests to test vme velocity with the bvec from Wannier (2 new tests).
Remove not needed call to dvanqq2 in epw.f90
 2019-02-27 18:14:19 +00:00
Samuel Ponce aa77855f0c Make the pw_plugins works 2019-02-25 10:44:57 +00:00
Paolo Giannozzi f130340d2a test-suite cleanup. Test pw_plugins should be actually skipped, but at least now it is correct 2019-02-22 21:40:00 +01:00
Samuel Ponce 47fce6c983 Debug for USPP with EPW in parallel. 
Fixed by Roxana.
 2019-01-24 17:01:37 +00:00
Samuel Ponce 1172a7d20d Disable qwindow when doing Superconductivity 
Also disable the epw test on USPP for now.
Lower tolerence for HOMO/LUMO relative accuracy
 2019-01-18 19:11:35 +00:00
Samuel Ponce 818d55e440 USPP support for EPW 
Ultrasoft support for EPW + various cleaning.
Addition of a new uspp test.

- Roxana Margine and Samuel Ponce
 2019-01-17 18:25:37 +00:00
Samuel Ponce 7ed42041ba Debug use_ws ==.true. in para 
The wannier centers were not properly bcasted from loadumat.
A test was added to the test-suite to test the new Wigner-Seitz construction
(epw_base/epw10.in)

Various cleaning.
 2019-01-11 17:28:44 +00:00
Samuel Ponce f5ff40b4e1 Debug for serial case. 
IBTE must be compiled with MPI.
 2018-10-16 18:12:52 +01:00
Samuel Ponce dd817a575a Cleaning and optimization in EPW 
1) Complete re-writing of the IBTE (at least an order of magnitude faster).
2) Supporting both k-point symmetry and no-symmetry
3) Creating of a few new modules
4) Addition of a epw_mob_ibte_sym for testing the IBTE using k-point symmetry.
Both epw_mob_ibte_sym and epw_mob_ibte should give the same result but
epw_mob_ibte_sym is much faster.
 2018-10-16 17:06:08 +01:00
Samuel Ponce 66eed22682 Change -\tau to +\tau for wigner_g 
Update EPW test-farm.
 2018-07-03 15:19:16 +01:00