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Commit Graph

45 Commits

Author SHA1 Message Date
Alexander Hampel
cd3776baca merge origin unstable into alynj/unstable 2023-06-05 09:56:12 -04:00
Alexander Hampel
38fbfbdca5 fix omega_min / max to w_min / w_max 2023-06-05 09:38:57 -04:00
Alexander Hampel
89f72dee02 [fix] update mpi.all_reduce calls 52bccac 2023-06-02 10:51:48 -04:00
Nils Wentzell
beb9fc6fc6 Changes to restore compatibility with gf v2 triqs developments 2023-05-25 09:57:20 -04:00
Alexander Hampel
6b4ebc022a [fix] extract_G_loc for default call when no Sigma is set 2023-05-12 12:47:17 -04:00
Alyn James
d4b43ff9f8 spectral routines update 2023-04-14 23:43:23 +01:00
Alexander Hampel
45749529ec add calc_mu test and pep8 format 2023-03-21 09:34:49 -04:00
Alexander Hampel
88094c0f92 outsource calc_DC_from_density into util.py and cleanup 2023-03-21 09:34:49 -04:00
alberto-carta
0d25aefc73 Corrections for new calc_dc and calc_mu
* typos and subbed check in spin polarized calculations for quantum espresso with a warning when computing the deltaN
* fixed typos in comments
* removed legacy mode maintaining only compatibility layer and switched to old (<3.10) python syntax
* added target density output in mu finder for brent and newton, refactored tunit test for DC, changed some comments
2023-03-21 09:34:49 -04:00
alberto-carta
d4f3c48784 Added 2 new methods to find chemical potential, refactored DC calculation with stateless function while keeping legacy code 2023-03-21 09:34:49 -04:00
alberto-carta
d68d6d8974 removed preconditioned newton in favor of brent 2023-03-21 09:34:49 -04:00
alberto-carta
27bdb61136 Added multiple zero finding methods to sumk.calc_mu 2023-03-21 09:34:49 -04:00
Alexander Hampel
03aa19b90d
fix: extract_G_loc missing Sigma_imp issue #233 (#234) 2023-02-28 14:46:41 -05:00
Alexander Hampel
095f8a0b6a fix: np.int / np.float / np. complex are depracted (np v1.20) / removed (np v1.24) 2023-01-23 15:40:57 -05:00
Alexander Hampel
1c3e88fcfe fix: add backward compatibility layer for dft_code flag 2023-01-23 15:00:47 -05:00
AlynJ
c202286341
Elk Transport code and subsequent updates (#229)
* elk-transport
* minor updates
* specify explicitly fortran compiler and python exe in CMAKE

Co-authored-by: Alexander Hampel <ahampel@flatironinstitute.org>
2023-01-04 17:16:57 -05:00
merkelm
a072a5450f
Fixed DC formulas with SOC (#227) 2022-10-26 12:55:18 -04:00
Alexander Hampel
143fde4b2c fix obsolote iw_or_w param in calc_mu 2022-07-04 16:50:52 -04:00
Alexander Hampel
66b3719c9b improve performance of extract Gloc by factor 5! huge cleanup 2022-04-20 11:36:10 -04:00
Alexander Hampel
a36f2fdc61 fix spaghettis function and update test 2022-04-20 11:36:10 -04:00
Jonathan Karp
bb4682fafa warning in extract_G_loc if SumkDFT and Sigma have different mesh 2022-04-20 11:36:10 -04:00
Jonathan Karp
5f2a0c763e make mesh parameter in lattice_gf a triqs mesh object 2022-04-20 11:36:10 -04:00
Jonathan Karp
5c8071a6ac update docstrings and give warning in lattice_gf if with Sigma and mesh is given 2022-04-20 11:36:10 -04:00
Jonathan Karp
fc893a0f48 use mesh from Sigma instead of Sumk in lattice_gf 2022-04-20 11:36:10 -04:00
Jonathan Karp
1e7c66805f fix bugs and tests 2022-04-20 11:36:10 -04:00
Jonathan Karp
6df75d8c39 bug fixes 2022-04-20 11:36:10 -04:00
Jonathan Karp
ec8da69e34 edit SumKDFT class to take gf mesh at initialization and force Sigma to have that mesh 2022-04-20 11:36:10 -04:00
Alexander Hampel
d6e04091b0
Merge pull request #208 from hschnait/new_gf_struct
Modify gf_struct to be in line with triqs/3.1.x
2022-03-09 12:22:06 -05:00
hschnait
660807fe25 Small bugfix in sumkdft 2022-03-08 18:22:57 +01:00
Hermann Schnait
9bac476c5f Use rotloc matrix in add_dc only when use_rotations is True (Issue #190) 2022-03-08 09:39:09 -05:00
hschnait
a8338819f0 Update SumkDFT for new gf_struct 2022-03-08 14:35:01 +01:00
Alexander Hampel
c4db7e6867 update documentation to use autosummary
* remove manual module reference files
* move hdf5 structure reference to guide
* fix various doc strings
* remove very old update_archive python script for triqs 1.2
* refine main documentation.rst file -> better overview
2022-03-02 14:13:12 -05:00
Hermann Schnait
64dd1cb167 Update docstring for extract_G_loc concering n_inequiv_shells and n_corr_shells 2022-03-01 09:31:01 +01:00
phibeck
3cd95dcd02 Bugfix for analyse_block_structure in sumk_dft
This caused inconsistencies between the shapes of Hloc and density_matrix,
since they were in the shape of n_corr_shells vs n_inequiv_shells, respectively.
2022-02-18 16:38:01 -05:00
phibeck
48da44eda2 Adapt sumk_dft for charge self-consistency with Quantum Espresso 2021-11-04 15:18:15 -04:00
Nils Wentzell
6a8d838b20 from_L_G_R requires a Green function with data layed out in C-order 2021-05-26 17:59:50 -04:00
merkelm
0a71b29096
Added parameter kpts_to_write to SumkDFT.calc_density_correction (#170)
Default behavior unchanged. If parameter kpts_to_write is given and if dm_type=='vasp', only the selected k points are written to the density correction GAMMA file.
Can be used for running Vasp with symmetries, where Vasp requires only the density correction from the irreducible Brillouin zone.

* For density correction in vasp, added option to select kpoints
* Made docstring of calc_density_correction clearer
2021-05-05 11:55:40 -04:00
mmerkel
1fa2376a99 sum_k.calc_mu exposes dichotomy parameter max_loops
Default behavior unchanged
2020-10-30 18:58:57 +01:00
AlynJ
ad8c4e75fe
Elk converter (#151)
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
378f743b09 Update for hdf5 structure reference
- added missing corr to inequiv information
- added a Vasp specific section and added missing information
2020-08-04 10:51:01 +02:00
Alexander Hampel
af8cde628e small adjustments to Vasp converter (closes #146)
* adding kpts_basis, kpts, and kpt_weights to h5 dft_input
* read these properties as optional arguments in Sumk_dft.py
* change accordingly the ref h5 files for vasp converter test
* soon all converters are demanted to store those properties
* bz_weights should then be replaced by kpt_weights
* closes PR #146
2020-08-03 12:39:34 +02:00
Alexander Hampel
a158fec7eb small fix to read_inp_from_h5 function of Sumk
split things_to_read into req and optional properties. Only throw error
show warning if req parameters are missing.
2020-07-31 11:52:42 +02:00
Alexander Hampel
9d94c78cba Merge branch 'unstable' into py3
merge latest commit de163cce03 for
enhanced warning for set_Sigma if ReFreqMesh is too small into py3
2020-06-23 11:24:08 +02:00
Alexander Hampel
f27399758e Merge branch 'unstable' into py3
merged unstable into py3

* include the major changes of a94f8ed942
  of blockstructure.py
* adapted all code to python 3
* fixed all tests
2020-06-23 10:53:52 +02:00
Alexander Hampel
11d394fd5b synchronize dfttools with app4triqs structure
* moved the plovasp C++ code to c++/triqs_dft_tools/converters/vasp
* added global header triqs_dft_tools/triqs_dft_tools.hpp
* python dir based on single cmakelist file
* registered C++ tests for plovasp
* corrected imports for py3 tests for plovasp
* corrected block order in sigma_from_file and srvo3_Gloc
* exchanged ref files for sigma_from_file, srvo3_Gloc, SrVO3.ref.h5
* moved vasp converter bash scripts from dir shells to bin dir
2020-06-10 17:45:53 +02:00