Alexander Hampel 2a8acf45a3

new VASP 6.5.0 hdf5 support capability (#262) ...

* [vasp] read fermi from vasp h5 archive and write deltaN to vasp h5 archive
* Reading vasptriqs.h5 file; reading GAMMA file for non-collinear full csc
* fix read error for tetrahedron data and eigs properties
* write deltaN only to vasp h5 if present, write to GAMMA text file only for old interface
* support symmetries at DFT level in VASP
* use IBZ kpoint list for writing GAMMA vaspgamma.h5
* make vaspgamma.h5 default
* write n_k_ibz into dft_misc_input so in can be used inside of sumk
* add new svo converter test

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Co-authored-by: Dario Fiore Mosca <fiosca@Darios-MacBook-Air.local>

2025-01-09 20:44:31 +01:00

..

elk

Fix compatibility against numpy 2.0

2024-06-21 11:47:39 -04:00

plovasp

new VASP 6.5.0 hdf5 support capability (#262)

2025-01-09 20:44:31 +01:00

w90_convert

read wannier centres and symmetry kpath from w90 (#253)

2024-06-03 15:00:01 -04:00

w90_optics

feat: optical prop with Wannier90 and WannierBerri

2023-03-23 12:24:38 -04:00

analyse_block_structure_from_gf2.py

[feat] improved standard behavior of block struct (#248)

2024-02-26 14:50:24 -05:00

analyse_block_structure_from_gf.py

[feat] improved standard behavior of block struct (#248)

2024-02-26 14:50:24 -05:00

analyse_block_structure_from_gf.ref.h5

[feat] improved standard behavior of block struct (#248)

2024-02-26 14:50:24 -05:00

basis_transformation.py

[fix] U_matrix renamed to U_matrix_slater e7310c8

2023-06-02 10:15:29 -04:00

blockstructure.in.h5

Elk Transport code and subsequent updates (#229)

2023-01-04 17:16:57 -05:00

blockstructure.py

remove gf_struct_flatten function and replace with triqs version

2022-03-09 09:15:10 -05:00

blockstructure.ref.h5

Merge branch 'unstable' into py3

2020-06-23 10:53:52 +02:00

calc_density_correction.py

[fix] calc_density_correction: see issue #250

2024-03-15 20:46:55 -04:00

calc_mu.py

[feat] add option to use DLR mesh in Sumk (#254)

2024-05-26 20:35:41 -04:00

CMakeLists.txt

feat: optical prop with Wannier90 and WannierBerri

2023-03-23 12:24:38 -04:00

dc_test.py

[feat] improved standard behavior of block struct (#248)

2024-02-26 14:50:24 -05:00

hk_convert_hamiltonian.hk

synchronize dfttools with app4triqs structure

2020-06-10 17:45:53 +02:00

hk_convert.py

synchronize dfttools with app4triqs structure

2020-06-10 17:45:53 +02:00

hk_convert.ref.h5

Elk Transport code and subsequent updates (#229)

2023-01-04 17:16:57 -05:00

NiO.ref.h5

Corrections for new calc_dc and calc_mu

2023-03-21 09:34:49 -04:00

NiO.ref.h5_copy

Corrections for new calc_dc and calc_mu

2023-03-21 09:34:49 -04:00

sigma_from_file.py

start changelog for unstable and fix python test

2022-07-07 09:33:16 -04:00

sigma_from_file.ref.h5

synchronize dfttools with app4triqs structure

2020-06-10 17:45:53 +02:00

sr2ruo4_transp.ref.h5

test: correct broken tests and append new one

2023-03-23 12:26:22 -04:00

SrIrO3_rot.h5

Elk Transport code and subsequent updates (#229)

2023-01-04 17:16:57 -05:00

srvo3_Gloc.py

[feat] add option to use DLR mesh in Sumk (#254)

2024-05-26 20:35:41 -04:00

srvo3_Gloc.ref.h5

synchronize dfttools with app4triqs structure

2020-06-10 17:45:53 +02:00

srvo3_spectral.py

doc, log and minor updates

2023-06-19 14:34:47 +01:00

srvo3_spectral.ref.h5

vectorize loop over frequencies in spaghettis

2021-10-13 17:37:33 -04:00

srvo3_transp.py

[fix] update mpi.all_reduce calls 52bccac

2023-06-02 10:51:48 -04:00

srvo3_transp.ref.h5

test: correct broken tests and append new one

2023-03-23 12:26:22 -04:00

SrVO3_Sigma_transport.h5

fix transport test, allow for parallel execution of tests

2022-04-20 11:36:10 -04:00

SrVO3_Sigma.h5

synchronize dfttools with app4triqs structure

2020-06-10 17:45:53 +02:00

SrVO3_spectral.h5

Elk Transport code and subsequent updates (#229)

2023-01-04 17:16:57 -05:00

SrVO3.ctqmcout

synchronize dfttools with app4triqs structure

2020-06-10 17:45:53 +02:00

SrVO3.oubwin

synchronize dfttools with app4triqs structure

2020-06-10 17:45:53 +02:00

SrVO3.outputs

synchronize dfttools with app4triqs structure

2020-06-10 17:45:53 +02:00

SrVO3.parproj

synchronize dfttools with app4triqs structure

2020-06-10 17:45:53 +02:00

SrVO3.pmat

synchronize dfttools with app4triqs structure

2020-06-10 17:45:53 +02:00

SrVO3.ref.h5

Corrections for new calc_dc and calc_mu

2023-03-21 09:34:49 -04:00

SrVO3.ref.h5_copy

Corrections for new calc_dc and calc_mu

2023-03-21 09:34:49 -04:00

SrVO3.struct

synchronize dfttools with app4triqs structure

2020-06-10 17:45:53 +02:00

SrVO3.sympar

synchronize dfttools with app4triqs structure

2020-06-10 17:45:53 +02:00

SrVO3.symqmc

synchronize dfttools with app4triqs structure

2020-06-10 17:45:53 +02:00

sumkdft_basic.py

[feat] improved standard behavior of block struct (#248)

2024-02-26 14:50:24 -05:00

sumkdft_basic.ref.h5

synchronize dfttools with app4triqs structure

2020-06-10 17:45:53 +02:00

w90_convert_fermienergy.py

Updated W90 converter: bug fixes for SOC, code restructured, more tests for add_lambda and bloch_basis

2022-04-15 10:51:37 -04:00

w90_convert_LaVO3.py

Split wannier90 tests up

2022-04-19 17:03:49 +02:00

w90_convert_SrVO3_col.py

Split wannier90 tests up

2022-04-19 17:03:49 +02:00

w90_convert_SrVO3_soc.py

Fix for wannier converter: reordering of orbital/spin order only necessary for vasp 5

2022-10-19 11:28:33 +02:00

w90_convert_SrVO3_t2g_col.py

Split wannier90 tests up

2022-04-19 17:03:49 +02:00

w90_optics_Sr2RuO4.py

refactor & fix: merge the two read functions and small fixes

2023-03-23 12:57:15 -04:00

wien2k_convert.py

synchronize dfttools with app4triqs structure

2020-06-10 17:45:53 +02:00

wien2k_convert.ref.h5

Elk Transport code and subsequent updates (#229)

2023-01-04 17:16:57 -05:00