mmerkel
1fa2376a99
sum_k.calc_mu exposes dichotomy parameter max_loops
...
Default behavior unchanged
2020-10-30 18:58:57 +01:00
Alexander Hampel
b0b2a64286
removed unused debug print commands
2020-10-12 07:52:19 -04:00
Nils Wentzell
4525076ed6
Merge remote-tracking branch 'app4triqs-remote/unstable' into unstable
2020-10-09 09:28:38 -04:00
Nils Wentzell
f5ebef3af8
Adjust triqsvars.sh location in github actions and conda build scripts
2020-10-09 09:25:37 -04:00
Alexander Hampel
6b393bf710
fix wrong link to image in svo tutorial
2020-10-09 08:51:16 -04:00
AlynJ
ad8c4e75fe
Elk converter ( #151 )
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Adding Elk-TRIQS interface (first iteration)
This interface reads in Elk's ground-state files / projectors generated by a specific Elk interface code version (https://github.com/AlynJ/Elk_interface-TRIQS ). The interface can perform charge-self consistent DFT+DMFT calculations using the aforementioned Elk code version, including spin orbit-coupling. Hence, this is the first open source interfaced DFT code to triqs with FCSC support.
The commit includes detailed documentation and tutorials on how to use this interface. Moreover, further new post-processing routines are added for Fermi surface plots and spectral functions (A(w)) from the elk inputs.
The interface was tested by A. James and A. Hampel. However, this is the first iteration of the interface and should be used with care. Please report all bugs.
List of changes:
---------------
- sumk.py: added cacluation of charge density correction for elk (dm_type='elk').
- sumk_dft_tools.py: added new post-processing functions to calculate the Fermi surface and A(w) from the Elk inputs.
- documentation and tutorial files amended for this interface.
- added python tests for the Elk converter.
2020-10-09 08:35:28 -04:00
Alexander Hampel
966ebabd79
fix for malformed cmake options table
2020-10-05 18:19:20 -04:00
Nils Wentzell
69c16ec212
Fix location of triqsvars.sh in gh actions build workflow
2020-09-30 10:35:11 -04:00
Alexander Hampel
384a45adae
added note about compiler comp between triqs and dft codes
2020-09-28 14:48:06 -04:00
Nils Wentzell
d76a28c80a
[cmake] Install app4triqsvars.sh into subdirectory of share only for non-system install prefix
2020-09-23 12:11:12 -04:00
Nils Wentzell
5cf590e440
[cmake] Set @PROJECT_NAME@_MODULE_DIR in config.cmake file when PythonSupport enabled
2020-09-21 09:37:31 -04:00
Nils Wentzell
d5816335f9
Merge remote-tracking branch 'app4triqs-remote/unstable' into unstable
2020-09-10 13:04:30 -04:00
Dylan Simon
556937134e
Merge remote-tracking branch 'app4triqs/unstable' into unstable
2020-09-10 11:57:06 -04:00
Nils Wentzell
76cb6414f6
[cmake] Properly suppress comma subscript warning on both clang and gcc
2020-09-10 10:11:41 -04:00
Dylan Simon
b849c4383d
Merge branch '3.0.x' into unstable
2020-09-10 10:02:27 -04:00
Dylan Simon
7c8d2ff37d
[jenkins] update osx to python3.8
2020-09-09 19:32:24 -04:00
Dylan Simon
87637f8d68
[jenkins] switch to gcc-10 on osx
2020-09-09 19:03:28 -04:00
Nils Wentzell
5dbd12f165
[cmake] Use FindGit.cmake in external_dependency.cmake, Improve error message on clone failure
2020-09-09 15:51:00 -04:00
Nils Wentzell
14d30a1a14
[cmake] Do not warn about unkown warning options
2020-09-09 12:03:55 -04:00
Alexander Hampel
bdb901d34d
update link to dft_tools github in sidebar
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The link in the sidebar of the github logo to the dft_tools repo was wrong
2020-08-26 11:19:48 +02:00
Alexander Hampel
d61ce6eaae
fix for bug in wannier90 converter
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* the Fermi level given in the inp file was ignored
* added a new line reporting which energy is subtracted from mu
2020-08-25 08:22:45 -04:00
sobeck
6a104622d1
renamed w90 reference h5 archive
2020-08-17 19:31:32 +02:00
sobeck
765bb6b3cb
added new test in w90_convert.py for rot_mat_type='hloc_diag'
2020-08-17 19:31:32 +02:00
sobeck
393753dc96
typo in wannier90.py
2020-08-17 19:31:32 +02:00
mmerkel
c6385b16d4
Bug fix: changed use_rotations from bool to int
2020-08-17 19:31:32 +02:00
mmerkel
52d2159c18
Small bugfixes
2020-08-17 19:31:32 +02:00
mmerkel
4ebfd15803
Added Gabriele's additional checks
2020-08-17 19:31:32 +02:00
mmerkel
19a2e55183
Added choice of different bases: hloc_diag, wannier (already implemented previously), none
2020-08-17 19:31:32 +02:00
mmerkel
aacb8847ac
Clean-up: float comparison tolerances and few minor things
2020-08-17 19:31:32 +02:00
Nils Wentzell
9878d38a53
Merge remote-tracking branch 'app4triqs-remote/3.0.x' into unstable
2020-08-14 12:40:06 -04:00
Nils Wentzell
056c421871
Fit tail explicitly in analyse_block_structure_from_gf2.py
2020-08-13 17:17:07 -04:00
Nils Wentzell
caf5da4a3a
Fix in easybuild template, check for static lib by default
2020-08-13 09:28:47 -04:00
Nils Wentzell
df285d3fb8
Merge remote-tracking branch 'app4triqs-remote/3.0.x' into unstable
2020-08-10 11:19:42 -04:00
Nils Wentzell
57a08de155
[doc] Revert to cloudflare mathjax url
2020-08-10 11:13:14 -04:00
Nils Wentzell
a15569f18b
[doc] No need to store agogo sphinx theme
2020-08-10 11:13:14 -04:00
Nils Wentzell
d72b245d56
[cmake] Disable warnings about use of comma operator in subscript operator
2020-08-10 11:13:14 -04:00
Nils Wentzell
bcaf78501b
Minor adjustments in easybuild template
2020-08-10 11:13:10 -04:00
Nils Wentzell
8c54de18d9
Fix mistake in naming if easybuild script
2020-08-10 09:55:31 -04:00
Nils Wentzell
cb4f4711cb
[doc] Fix sidebar version number
2020-08-08 21:19:37 -04:00
Nils Wentzell
0e3c3a48a5
Fix osx build environment in github actions workflow
2020-08-08 20:47:23 -04:00
Nils Wentzell
de8b2bd95e
Merge remote-tracking branch 'app4triqs-remote/3.0.x' into unstable
2020-08-08 16:37:03 -04:00
Nils Wentzell
e31cbd0f76
[doc] Update status badge for GH Actions
2020-08-08 15:24:13 -04:00
Nils Wentzell
23568264b5
Replace travis.yml by github workflow
2020-08-08 15:19:54 -04:00
Nils Wentzell
182550a831
[cmake] Make sure imported targets are always global, some copyright header adjustments
2020-08-07 10:53:16 -04:00
Nils Wentzell
abdc51ca94
Add template easybuild script
2020-08-06 13:44:09 -04:00
Nils Wentzell
7047ac8373
Add template for conda packaging
2020-08-06 13:44:02 -04:00
Alexander Hampel
b3763ffb0f
typo fix in ChangeLog
2020-08-06 09:40:44 +02:00
Manuel Zingl
3a78f18cfc
dmftproj: add option to specify band indices
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This adds another option and a mode flag in dmftproj:
* third value in window line defines now the mode
* new option to provide an energy window where all
bands which are within the window (at least at one k-point)
are taken into account for the projectors.
* updates to documention to reflects those changes
2020-08-04 17:48:06 +02:00
Alexander Hampel
1323ccbe65
fix for rst file
2020-08-04 10:58:04 +02:00
Alexander Hampel
378f743b09
Update for hdf5 structure reference
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- added missing corr to inequiv information
- added a Vasp specific section and added missing information
2020-08-04 10:51:01 +02:00
