Germán Blesio
3f58f5eb9b
Update sumk_dft_transport.py
...
inverse_mass as second derivative of Wannier Hamiltonian
2024-08-16 11:54:36 -04:00
phibeck
969cc54fdd
cleaning up of optics part using wannierberri
2024-08-15 14:38:41 -04:00
Alexander Hampel
12a80e96bf
[doc] update list of DFT codes on landing page
2024-08-14 16:10:51 -04:00
Alexander Hampel
6424567335
[feat] use new .values() functionality of meshes
2024-08-13 09:06:38 -04:00
phibeck
0aab50a923
Changes in WB and adjustment of error message
2024-07-17 12:47:53 -04:00
Nils Wentzell
d1f118af09
Use scipy.integrate.simpson instead of scipy.integrate.simps ( #255 )
2024-07-01 12:50:33 +02:00
Nils Wentzell
f134fc8fa3
Replace numpy.lib.pad with numpy.pad
2024-06-21 12:01:14 -04:00
Nils Wentzell
792abcb710
Fix compatibility against numpy 2.0
2024-06-21 11:47:39 -04:00
Chia-Nan Yeh
b8a667b3a1
read wannier centres and symmetry kpath from w90 ( #253 )
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This PR/ commit adds two new features to the w90 converter stored to the h5 archive:
1. Centres of Wannier functions: This can be obtained using the `read_wannier90_centres()` function. This would also be useful if one wants to shift Wannier centres back to the home unit cells on-the-fly in `dft_tool`.
2. High-symmetry k-path for band structure: This can be obtained using the `read_wannier90_symm_kpath()` function.
changes:
* read wannier centres and symmetry kpath from w90
* [fix] w90convert test after fix for kpt_basis stor
---------
Co-authored-by: Alexander Hampel <ahampel@flatironinstitute.org>
2024-06-03 15:00:01 -04:00
Alexander Hampel
a87276b6c4
[feat] add option to use DLR mesh in Sumk ( #254 )
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allow using the MeshDLRImFreq to be used as general Sumk mesh during the DMFT loop for all functions.
2024-05-26 20:35:41 -04:00
Alexander Hampel
756761acde
[doc] prepare changelog for 3.3.0
2024-05-17 11:11:25 -04:00
Alexander Hampel
8fb0bc3229
[cmake] fix 9c934e5
2024-05-16 12:24:36 -04:00
Nils Wentzell
9c934e56f0
[cmake] Remove C as a project language
2024-05-15 15:41:59 -04:00
Nils Wentzell
e485440ed9
Merge remote-tracking branch 'app4triqs-remote/unstable' into unstable
2024-05-15 15:41:36 -04:00
Nils Wentzell
f0f0789b45
Remove redundant sys.path insertion in conf.py.in
2024-05-14 15:07:39 -04:00
Nils Wentzell
81113522b2
[cmake] Bump Version number to 3.3
2024-05-14 15:07:21 -04:00
Alexander Hampel
ee6612c00b
[cmake] Bump Version number to 3.3
2024-05-13 12:02:44 -04:00
Alexander Hampel
10bf947083
[feat] introduce dc_imp_dyn for dynamic part of interaction
2024-05-13 12:00:37 -04:00
Alexander Hampel
8f5a3b850c
[build] add ver 3.3.0 changelog
2024-05-07 20:49:35 -04:00
Alexander Hampel
320bbb5342
[build] prepare 3.2.1 bugfix release
2024-05-07 19:40:46 -04:00
Alexander Hampel
3d50d127b5
[fix] remove constrains on mpi size with vasp again
2024-04-30 10:54:43 -04:00
Nils Wentzell
1ade83c9ee
[actions] Bump actions/cache restore/save to version 4
2024-04-23 14:27:42 -04:00
Nils Wentzell
ae4b92803a
[cmake] Remove C as a project language
2024-04-19 11:24:55 -04:00
Alexander Hampel
48efe10950
[feat] allow dict/np.ndarrays input in symm_deg_gf
2024-04-10 17:46:11 -04:00
Sophie Beck
7eee3d1c60
This fixes a bug in the Wannier90 Converter when the disentanglement window isn't set by the user ( #252 )
2024-04-10 15:55:14 -04:00
Alexander Hampel
5aba02768b
[doc] fix typo in doi id of DC function
2024-04-09 09:55:02 -04:00
Thomas Hahn
13dd62d6bb
Merge remote-tracking branch 'app4triqs/unstable' into unstable
2024-03-25 14:14:31 -04:00
Thomas Hahn
2ec749ad4b
Remove pip3 install command from Dockerfile
2024-03-22 15:26:07 -04:00
Alexander Hampel
d5db329d22
[fix] calc_density_correction: see issue #250
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* fix not initialized variable Glatt_iw
* add simple run tests for all 4 DFT codes to test at least if
calc_density_correction runs without errors
* small formatting fixes
2024-03-15 20:46:55 -04:00
Nils Wentzell
2fd6922983
Update requirements.txt with dependencies for documentation builds
2024-03-11 16:34:21 -04:00
Alexander Hampel
0c9539ddf0
[build] fix intel f2py build of elk converter ( #249 )
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* [build] fix intel f2py build of elk converter
* improvements from @wentzell
2024-03-08 11:06:53 -05:00
Nils Wentzell
c2fcb83ac1
Disable notes about C++ ABI changes when using gcc
2024-03-06 10:43:32 -05:00
Nils Wentzell
ae8d373c72
Merge remote-tracking branch 'app4triqs-remote/unstable' into unstable
2024-03-05 10:52:20 -05:00
Nils Wentzell
196b7a4d9f
[cmake] Fix naming in easybuild template file
2024-03-05 10:25:02 -05:00
Thomas Hahn
a3a49e514a
Update macos build instructions in Jenkinsfile and build.yml
2024-03-05 10:11:26 -05:00
Nils Wentzell
eaa7c43551
Merge remote-tracking branch 'app4triqs-remote/unstable' into unstable
2024-03-04 17:59:48 -05:00
Nils Wentzell
44580aad29
Additional corrections to 8d850803
2024-03-04 17:51:58 -05:00
Nils Wentzell
9c6917526c
[cmake] Do not define DEBUG macros for RelWithDebInfo builds
2024-03-04 17:25:14 -05:00
Nils Wentzell
7bac90fdcb
[cmake] Correct target file inclusion PATH to be absolute
2024-03-01 13:55:40 -05:00
Nils Wentzell
8d850803cb
[cmake] Only use GNUInstallDirs for LIBDIR
2024-03-01 13:55:33 -05:00
Nils Wentzell
e92057573d
[cmake] Fix target inclusion directory to use GNUInstallDirs
2024-03-01 10:38:01 -05:00
Thomas Hahn
1ac5c875e4
[cmake] Use unstable branch of cpp2py
2024-02-28 16:10:12 -05:00
Nils Wentzell
d202f698fe
[cmake] Minor improvements in top-level CMakeLists.txt
2024-02-27 12:19:10 -05:00
Nils Wentzell
3e1a77116e
[cmake] Consistently use GNUInstallDirs for install commands
2024-02-27 12:06:45 -05:00
Alexander Hampel
b355173cf1
[feat] improved standard behavior of block struct ( #248 )
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* previously the default gf_struct_solver had keys up / down,
inconsistent with the default behavior after analyse_block_structure was
run: up_0 / down_0. Now the default solver structure always has the _0
in the key.
* old behavior resulted in error when analyse_block_structure was called
twice
* fixed analyse block structure tests with new changes
* to correctly use analyse_block_structure use now
extract_G_loc(transform_to_solver_blocks=False)
* changed density_matrix function to use directly extract_G_loc() if
using_gf is selected.
* print deprecation warning in density_matrix, same can be achieved via
extract_G_loc and [G.density() for G in Gloc]
* new function density_matrix_using_point_integration()
* enforce in analyse block structure that input dm or G is list with
length of n_corr_shells
* correct doc string for how include_shells are given
* fixed other tests accordingly
* fixed small bug in initial block structure regarding length of lists
2024-02-26 14:50:24 -05:00
Nils Wentzell
f6e53b6ef2
[jenkins] Add ubuntu-intel build
2024-02-16 11:56:00 -05:00
Dylan Simon
d4d231786e
jenkins: remove my email
2024-02-09 13:42:47 -05:00
Nils Wentzell
a4565a1b34
Set proper GNU install dirs also in env vars file
2024-01-30 10:55:59 -05:00
Nils Wentzell
f6a2e9802a
[cmake] Use GNUInstallDirs to obtain installation directories
2024-01-30 10:51:58 -05:00
Thomas Hahn
3cf71970a5
[build] fix MacOS X build: add ninja as req
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* Print f2py:meson build logs in github actions
* add ninja as requirement
2024-01-25 16:50:04 -05:00
