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911 Commits

Author SHA1 Message Date
Paolo Giannozzi e03b0d0000 [skip-CI] Another small change to the Makefile 2023-05-29 10:45:20 +02:00
Paolo Giannozzi c2b7fd9fa9 [skip-CI] 
Use Wannier90 from git also with autoconf, instead of downloading a tarball.
Should fix some weird problems with parallel make. See also issue 456
BEWARE: changes location of the wannier90 library in the Makefile of EPW
 2023-05-23 23:06:32 +02:00
Ye Luo b01dc36885 Merge branch 'cce' into 'develop' 
Add CMake customization for the Cray Fortran compiler

See merge request QEF/q-e!2080
 2023-05-10 20:59:10 +00:00
Ye Luo 63e94d78dc Fix ftn compilation error. 2023-05-08 17:37:26 -04:00
Pietro Delugas 3f0f117c60 fix: [buld] yet another small fix 2023-03-18 19:15:28 +00:00
Hyungjun Lee a438615cb7 EPW v5.7 2023-03-16 10:16:38 -05:00
Hyungjun Lee 2e692a43be Merge branch 'polaron_v5.7' into 'EPWv5.7a' 
Polaron v5.7

See merge request epw-code/q-e!37
 2023-03-13 15:17:46 +00:00
polymophic 48da98913a Remove test_tools and add to CMake 2023-03-12 10:46:01 -05:00
Hyungjun Lee 4700473d38 Merge branch 'mixing_fix' into 'EPWv5.7' 
Modified mu_inter_(an)iso; it did not work with linear mixing.

See merge request epw-code/q-e!38
 2023-03-11 19:17:58 +00:00
Hyungjun Lee 59a3b928ff Merge branch 'transport_fix2' into 'EPWv5.7' 
Small modifications to the transport part.

See merge request epw-code/q-e!36
 2023-03-11 19:02:59 +00:00
zx199323 3bcb484df0 add deallocation 2023-02-08 12:12:14 -08:00
h-m0r1 a7f54fc58d Modified mu_inter_(an)iso; it did not work with linear mixing. 2023-02-07 13:31:50 -05:00
Samuel Ponce fbf3b30296 Small modifications to the transport part. 
Modifications made to match the EPW paper. In particular:
1) The matrix multiplication is reversed (see Eq. 25 of the EPW paper).
   No effect on cubic materials
2) The population check is now tested for each direction independently
   instead of the sum. See text in Section 2 on Computational
considerations.
3) We fixed an error in the priting of the mobility tensor where we
   incorrectly printed the transpose.

Now the Hall mobility tensor should be general (beyond cubic) and posses
the correct signs depending on their nature (electron or hole).
 2023-02-06 16:12:14 +01:00
jlbartolome 289a98a651 small fix on output 2023-02-06 14:24:23 +01:00
jlbartolome 3aa6aac5c4 added non-diagonal supercell option when generating k-q grids 2023-02-03 14:55:09 +01:00
zx199323 b8bd7343d1 fixed a bug in indabs 2023-01-31 15:20:32 -08:00
zx199323 4ffb499aee fix a problem that ii_g and carrier needs to be used together for indabs 2023-01-31 12:28:27 -08:00
polymophic 3a9d8179d3 polaron merge v1 2023-01-25 18:22:16 -06:00
Hyungjun Lee e2017de241 EPW v5.6 2022-11-29 22:29:28 -06:00
Samuel Poncé 0858a21031 Merge branch 'push' into 'push_save' 
# Conflicts:
#   test-suite/epw_mob/benchmark.out.git.inp=epw5.in.args=3
 2022-11-28 15:09:49 +00:00
zx199323 3233795a47 add references when lindabs flag is actived 2022-11-22 11:33:55 -08:00
zx199323 8db2fc9b3a Update test-suite, bugfix 2022-11-21 11:33:29 -08:00
Samuel Ponce 1e5f584b11 Debug for the dip-quad term of the IFC. 
It only impacts the q=\Gamma and G\neq 0 part of the dynamical matrix
and on the tested cases, seems to have very little numerical impact.
It now follows Eqs. 46 and 47 of Phys. Rev. Research 3, 043022 (2021).
The EPW test-suite is unaffected and fully pass with this modification.
Bug found and reported by Jae-Mo Lihm.
 2022-11-21 14:43:52 +01:00
Hari Paudyal 7e1cba3722 updates 2022-11-06 11:30:40 -06:00
Hyungjun Lee 9543480719 Merge branch 'charged_impurity_optics' into 'EPWv5.6' 
Ionized impurity contribution to optics

See merge request epw-code/q-e!28
 2022-11-03 17:47:45 +00:00
zx199323 17bb36ef27 remove n_r in test-suite, minor fixes 2022-11-01 13:54:28 -07:00
zx199323 bea7defdea clean up of comments 2022-11-01 12:47:39 -07:00
Hyungjun Lee 09200cb0be Merge branch 'impurity_scattering_transport' into 'EPWv5.6' 
Impurity scattering transport

See merge request epw-code/q-e!26
 2022-11-01 19:32:39 +00:00
zx199323 e624c26182 add charged impurity scattering contribution to optics 2022-11-01 10:09:44 -07:00
Joshua Leveillee e2958c8b3e Merge branch 'EPWv5.6' into 'impurity_scattering_transport' 
# Conflicts:
#   EPW/src/bcast_epw_input.f90
#   EPW/src/epw_readin.f90
 2022-10-27 19:51:33 +00:00
Samuel Ponce 1fe08579c4 Small bugfix in ephwann_shuffle.f90 
Change of output for the Hall mobility and conductivity.
 2022-10-18 10:40:23 +02:00
Joshua Leveillee 89f92d0a59 Updated inputs, added features 2022-08-18 11:18:36 -05:00
Hyungjun Lee 326d206ebf Merge branch 'rgd_fix' into 'EPWv5.6' 
Ensure periodicity of long-range matrix elements by shifting the G-sum

See merge request epw-code/q-e!23
 2022-07-18 18:44:07 +00:00
Jon Bartolome 8268fbd1bf Ensure periodicity of long-range matrix elements by shifting the G-sum 2022-07-13 17:55:05 -05:00
Ivan Carnimeo bf0c926a5c check for EPW with GPU 2022-06-26 16:50:05 +02:00
Hyungjun Lee 918fc33e3a dos calculation restricted to the case with eliashberg=.true. 2022-05-30 19:24:37 -05:00
Hyungjun Lee 0970d6c523 EPW v5.5 2022-05-30 17:09:04 -05:00
Marios Zacharias 02e8126602 Some final modifications and qhat direction for including LO-TO frequency splitting when dim1=dim2=dim3=1 2022-05-27 08:45:12 -05:00
Marios Zacharias 9dfc7ecab3 Phonon unfolding routine added in ZG.x 2022-05-26 11:55:00 -05:00
Marios Zacharias 06cee505c0 Automatization and simplification of ZG procedure to calculate temperature-dependent observables with updated tutorial 2022-05-24 15:34:41 -05:00
Kyle Bushick 64b123724c add zero size allocation of et_ks for epwread case 
add two additional epw_mob tests to test-suite
 2022-05-24 11:35:27 -07:00
Hyungjun Lee e8b22b69a9 Merge branch '2D-inplane' into 'EPWv5.5rc' 
Merge 2D-inplane (78711806)

See merge request epw-code/q-e!17
 2022-05-24 17:58:48 +00:00
Hyungjun Lee 2e1d6342d9 Merge branch 'supercond_fbw_mrg_HP' into 'EPWv5.5rc' 
Merge supercond_fbw_mrg_HP (da3de734)

See merge request epw-code/q-e!16
 2022-05-24 17:55:54 +00:00
Samuel Ponce 7871180660 Small fix to be more general for non-cublic materials. 2022-05-15 18:24:48 +02:00
Hari Paudyal da3de734ab HP: electron number update 2022-04-27 15:56:32 -07:00
Hari Paudyal 0597db6bd7 HP: updates 2022-03-30 13:35:42 -07:00
Paolo Giannozzi 373290209b Small fixes for compilation on cray 2022-03-08 20:50:29 +01:00
Joshua Leveillee 823464c930 omit el-ph interpolation in case of impurity only 2022-02-25 13:20:11 -06:00
Iurii Timrov 39a77cecc0 New input hubbard 2022-02-17 21:28:26 +00:00
Hari Paudyal 0745c31036 HP: updates 2022-02-07 09:07:56 -08:00