scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
21,837 Commits 6 Branches 40 Tags 1.8 GiB
Commit Graph

854 Commits

Author SHA1 Message Date
Paolo Giannozzi 373290209b Small fixes for compilation on cray 2022-03-08 20:50:29 +01:00
Iurii Timrov 39a77cecc0 New input hubbard 2022-02-17 21:28:26 +00:00
Ye Luo 10dda1a497 Move custom targets to individual components. 2021-12-22 10:23:40 -06:00
giannozz bcb15072ce Merge branch 'EPW-5.4.1' into 'develop' 
EPW v.5.4.1

See merge request QEF/q-e!1644
 2021-11-26 07:17:10 +00:00
Hyungjun Lee e0c9e9f961 Merge branch 'ZG_new' into 'hyungjun' 
convolution of scattering maps added in disca.x, tutorial tarball added

See merge request epw-code/q-e!4
 2021-11-24 16:44:28 +00:00
Hyungjun Lee 08d13ffb50 EPW v.5.4.1 2021-11-24 10:12:57 -06:00
Marios Zacharias 6ee9173735 convolution of scattering maps added in disca.x, tutorial tarball added 
Tutorial tarball added, convolution of diffuse scattering maps becomes automatically from disca.x and ZG.x without extra postprocessing (i.e. no pp_disca.x is needed). Input flags are described in "doc/input_variables.pdf". JDOS example is added in the tutorial tarball.
 2021-11-24 03:17:06 -06:00
Hyungjun Lee abd8131244 (1) Niko's update of the cumulant module (2) Bug fix in eliashberg_read_aniso_iaxis 2021-11-21 14:16:57 -06:00
Samuel Ponce 78917799c0 In case of 0 reminder in create_interval 
Shift all except last by one for optimal interval size.
 2021-11-21 00:11:10 +01:00
Samuel Ponce b40a9239fe Treat the case when the reminder is 0 
Important to avoid out-of-bound errors.
 2021-11-19 09:01:43 +01:00
Hari 0c06f13dee RM-updates 2021-11-17 14:48:03 -05:00
Hyungjun Lee 58c3c5fcfe MRs from Samuel, Marios, and Hari 2021-11-16 09:52:43 -08:00
Paolo Giannozzi 92eeab1297 Spin_orbit cleanup 
Module "spin_orb" merged into "noncollin_module": there is little logic in
having two small modules ("upf_spinorb" is the other one) for a handful of
spin-orbit related variables. Morever "noncollin_module" and "spin_orb" are
almost everywhere USEd together.
BEWARE: may break external codes using QE routines.
 2021-11-15 09:40:07 +01:00
Eisuke Kawashima fda20be88d
Update DOI URLs 
See https://www.doi.org/doi_handbook/2_Numbering.html#htmlencoding
 2021-11-14 06:47:14 +09:00
Paolo Giannozzi e10ec72db2 Gfortran v.4 hacks removed - it does not compile QE any longer anyway 2021-10-29 21:20:27 +02:00
Paolo Giannozzi 5d74f827c4 Remove make.depend files from git 2021-10-24 21:29:29 +02:00
Paolo Giannozzi 9900252cd4 Reshuffling of spin-orbit variables 2021-10-22 07:56:50 +02:00
giannozz 42674ef499 Merge branch 'develop' into 'us_acc' 
# Conflicts:
#   GWW/head/lanczos_k.f90
#   GWW/head/solve_head.f90
#   LR_Modules/lr_sm1_psi.f90
#   PP/src/projwfc.f90
 2021-09-28 19:00:39 +00:00
Paolo Giannozzi f8e618e62e Cleanup of unused spin-orbit variables 2021-09-23 17:01:05 +02:00
giannozz 8495cdf4aa Merge branch 'develop' into 'us_acc' 
# Conflicts:
#   GWW/gww/Makefile
#   GWW/simple_bse/Makefile
#   GWW/simple_ip/Makefile
#   HP/src/hp_solve_linear_system.f90
#   PHonon/PH/solve_e.f90
#   PHonon/PH/solve_linter.f90
#   QEHeat/src/make.depend
 2021-09-03 19:31:23 +00:00
Ivan Carnimeo 9698f31ab8 All codes updated with USE uspp_init 2021-09-01 22:46:44 +02:00
giannozz c8919b9124 Merge branch 'chi0' into 'develop' 
Modularize noninteracting density response calculation

See merge request QEF/q-e!1493
 2021-09-01 10:02:34 +00:00
Jae-Mo Lihm 1ba2dc7041 Fix EPW and GWW for moving iudwf from PH to LR_Modules 2021-08-31 10:23:22 +09:00
Paolo Giannozzi 97b2812a56 Did not notice this one 2021-08-28 18:35:23 +02:00
Paolo Giannozzi 31a7d9a284 Some more Makefile simplification 2021-08-27 11:07:16 +02:00
Paolo Giannozzi cd71868a3a Simplification and cleanup of Makefiles 
The list of all general-purpose modules is defined once and for all in make.inc
and used everywhere. Can be further improved. IMPORTANT: re-run configure!
 2021-08-26 22:26:28 +02:00
Hyungjun Lee e9fa280b87 Remove numerically unstable operations 2021-07-15 16:32:22 -05:00
Hyungjun Lee 79236913a6 Update ZG.f90 2021-07-14 19:19:09 +00:00
Hyungjun Lee a8ed54acb4 Update disca.f90 2021-07-14 19:17:07 +00:00
Hyungjun Lee 78d5b1baf6 Update EPW/CMakeLists.txt 2021-07-14 17:50:44 +00:00
Marios Zacharias f230afcc05 CMake for ZG and testsuite 2021-07-14 08:51:05 -05:00
Hyungjun Lee 1ad80f1f84 EPW v.5.4 2021-07-12 12:31:14 -05:00
Marios Zacharias cde0e3211f documentation and example of JDOS added. In privous version the example folder was available as a tar file. 2021-07-11 04:05:34 -05:00
Marios Zacharias b6a6b8d6f1 EPW Makefiles are modified so that ZG executables are compiled with "make epw" 
ZG folder is renamed from "ZG_displacement" to "ZG" (looks nicer)
tar file containing the example of JDOS is replaced by the folder "example"
"doc" folder is added containing a tutorial and a file describing the input variables
README is also updated accordingly (minor changes)
 2021-07-09 11:30:16 -05:00
Xiao Zhang 7c1d92f852 typo fix in indabs.f90 2021-07-07 11:59:59 -04:00
Samuel Ponce 073ba2421c Change nrot --> nsym 
Also add a call to errore for now when system_2d is used.
 2021-06-29 11:11:49 +02:00
Hyungjun Lee 90d099f59c Merge remote-tracking branch 'upstream/develop' into EPWschool2021 2021-06-24 16:36:02 -05:00
Ye Luo da061f2aa0 Install EPW/bin/pp.py as INSTALL/bin/epw_pp.py 2021-06-21 22:47:27 -05:00
Ye Luo 8945efa604 Add EPW ZG.x in CMake 2021-06-20 11:21:10 -05:00
Samuel Ponce 98a6ce89aa Debug in pp.py when the name contains 
".xml" characters
Also addition of a warning when using etf_mem == 3
 2021-06-11 10:23:19 +02:00
Hari 4d6d68ba67 bugfix and cleanup 2021-06-09 17:32:53 -04:00
Samuel Ponce be933cb8a7 Also make the changes to rgd_blk_epw_fine_mem 2021-06-08 12:40:57 +02:00
Samuel Ponce 0b888a1dc8 Adapt G+q for system_2d case. 2021-06-08 11:56:09 +02:00
Samuel Ponce a80ced29d1 Made (G+q) in 1/Bohr unit for rgd_blk_der 
This has a tiny impact on the smearing values of adaptative broadening.
Corresponding tests have been updated.
 2021-06-08 11:24:05 +02:00
Samuel Ponce cd88f74634 Update test-suite to remove kmaps 
Add nr max to  rgd_blk_der + cleaning.
 2021-06-08 10:33:47 +02:00
Samuel Ponce 3abb5a566b Re-define (G+q) in long-range 
From a physic point of view, (G+q) should be in unit of 1/Bohr.
It is much easier to deal with these units, especially when adding higher-order multipole.

I therefore change (G+q) from no unit to 1/Bohr unit by multiplying by 2pi/alat
Note that this is purely cosmetic for all cases except when quadrupole is use.
In such case there is a correct additional 2pi/alat factor.

In the case of rgd_blk_epw and rgd_blk_epw_fine the Ewald exponential should be adimentional.
However they are not at present because of this re-definition "qeq = qeq * twopi / alat".

For now I kept this inconsitency but we should make it adimensional in the future or (better) remove the
Ewald filter.
 2021-06-08 09:46:11 +02:00
Hyungjun Lee c75cc01e8f Update epw_readin.f90 2021-06-07 15:30:39 +00:00
H. Lee fe95d6af6c Hyungjun's contributions 2&3 of 3 2021-06-07 17:24:42 +02:00
Samuel Ponce 68b6c27e58 Small bug correction 
In the case of non-polar materials with quadrupole, rgd_blk_epw must be called in rotate_epmat.
 2021-06-04 18:02:07 +02:00
Samuel Ponce 1d3e0cc9f5 Various modifications 
1) Add degeneracy treatment to dmewan2bloch to mirror the one done in vmewan2bloch

2) change the vme input from logical to CHARACTER with value 'dipole' and 'wannier'.

3) Upgrade version number of EPW to v5.4b

4) Add a warning to user when using system_2d input
 2021-06-03 13:12:38 +02:00