Commit Graph

14 Commits

Author SHA1 Message Date
Samuel Ponce 596a87185d Modifiction to pp.py script and phonon self-energy
- Removal of the xml conversion from the pp.py script
- Creation of a separate pp-xml.py script
- Change of sign in the retarded phonon self-energy to match with the
correct Eq. 145 from RMP 89, 015003 (2017)
2019-03-29 17:51:05 +00:00
Samuel Ponce f48860d1b1 Various fixes
- Debug dfnk bug (only affect ibte not SERTA).
- Take eig wrt to Fermi level
- Missing spin factors
- Update mobility benchmark (values almost the same but population much closer to 0 as it should be).
2019-03-25 11:37:08 +00:00
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 92d7ce5df2 Update mobility output format.
Also add transpose (sr) when symmetry is used.
2019-02-04 17:40:27 +00:00
Paolo Giannozzi 0ec4ca0619 EPW make depend updated, uneeded files removed 2019-01-22 22:37:32 +01:00
fabrizio22 bcbd660c53 hopefully final lsda rho conversion 2019-01-21 15:20:46 +01:00
Samuel Ponce a929b14f32 Remove files from test-farm
Also test HOMO, LUMO. Only last occurence.
2019-01-18 17:27:04 +00:00
giannozz 6019388cf0 Merge branch 'develop' into 'develop'
merge develop with new lsda

See merge request QEF/q-e!258
2019-01-16 20:17:01 +00:00
fabrizio22 19e0230dd2 some last-minute updates 2019-01-16 10:58:26 +01:00
Samuel Ponce 2c50695f38 Move the EPW test-suite pseudo
From the pp directory to q-e/pseudo directory.
2019-01-13 17:07:10 +00:00
Samuel Ponce 4a67ed5942 Addition of a pseudo directory to test-suite. 2019-01-13 13:27:26 +00:00
Samuel Ponce 869f8a5295 Cumulant spectral function. Update of the routine.
Courtesy of C. Verdi. The epw9.in test from the test-farm has been updated.
2019-01-09 12:22:43 +00:00
Samuel Ponce 145fc74df1 Select q-point extension to random grids.
Also modification of the pp.py script to be able to convert dyn file from
text to XML format. Courtesy of Shunhong Zhang.
2018-11-17 16:45:36 +00:00
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