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Author SHA1 Message Date
Manuel Zingl 0724d9d50e
Merge pull request #143 from jkarp314/unstable 
optionally give Fermi energy in Wannier90 converter
 2020-06-04 22:43:18 -04:00
jkarp314 e62839f10f
Update conv_W90.rst 2020-06-03 20:12:13 -04:00
jkarp314 e10ed91e3d
Update conv_W90.rst 2020-06-03 12:39:37 -04:00
jkarp314 0c4c793a3d
Update LaVO3_w90.inp 2020-06-03 12:35:15 -04:00
Jonathan Karp 37e0cb83d4 unit test for the Fermi energy in the wannier90 converter 2020-05-31 21:04:35 -04:00
Jonathan Karp aa8c631c27 made fermi_energy an attribute of the converter 2020-05-31 21:04:15 -04:00
jkarp314 4cc530a129 Update wannier90_converter.py 
Can specify DFT Fermi energy in the inp file and it's subtracted from the r = 0 term when reading the hr file.
 2020-05-31 21:03:48 -04:00
Markus Aichhorn a94f8ed942
Merge pull request #138 from TRIQS/BSrotations 
BlockStructure and rotations
 2020-05-13 12:17:15 +02:00
Alexander Hampel f3dfd1bc6a
added Wien2k doc link 2020-05-07 13:49:41 +02:00
Alexander Hampel 0552cf2057
Update doc/guide/blockstructure.rst 2020-05-07 13:28:22 +02:00
aichhorn 0ce04d34a7 finished SOC tutorial 2020-05-05 10:29:13 +02:00
aichhorn 4b09b97ce4 Included block_structure.convert_operator() in doc and non-SOC tutorial 2020-04-30 12:47:03 +02:00
hschnait 37ccb46a8c Add convert_operator method to block_structure + Tests 2020-04-29 16:15:14 +02:00
aichhorn 85d4664d96 started SOC tutorial 2020-04-27 16:22:11 +02:00
Alexander Hampel d9e5a4d3aa added printout of complex part of local Hamiltonian in the Vasp converter 2020-04-17 02:20:23 -07:00
Alexander Hampel bb7419f586 fix for the sigma_from_file test, commit 05fd3fe3bdf45cf21a021cb204449050057d1435 revealed that the test never worked correctly 2020-04-16 12:22:33 -04:00
aichhorn c1fdfd1d8f Added Tutorial fro basis rotations: Sr2MgOsO6 w/o SOC 2020-04-07 20:50:37 +02:00
Markus Aichhorn 8e8ce2b67b
Merge pull request #135 from the-hampel/unstable 
Fixing a bug in the vasp converter for multiple sites per unit cell
 2020-04-02 12:49:35 +02:00
Alexander Hampel d9a8271b4e updated test h5 file for LNO converter test, because of fixed bug 2020-04-01 12:03:07 -04:00
Alexander Hampel 0e05d0687f fixed a index bug that produced empty projectors for a unit cells with multiple shells 2020-04-01 11:13:28 -04:00
Alexander Hampel bf8bfbe59b Merge branch 'unstable' of github.com:the-hampel/dft_tools into unstable 2020-04-01 11:09:11 -04:00
hschnait ec2184259e Correct description of Transformation matrix 2020-03-31 15:54:16 +02:00
aichhorn 5f2782980e worked on the sr2mgoso6 tutorial 2020-03-31 09:43:05 +02:00
aichhorn d6977d8bee cleaned up files in Sr2MgOsO6 doc 2020-03-30 15:55:02 +02:00
aichhorn a77844ea1a First draft of the Sr2MgOsO6 w/o SOC doc 2020-03-30 15:46:54 +02:00
aichhorn a3f792386e updated SOC doc 2020-03-30 13:24:14 +02:00
aichhorn d54f157e17 changed default in calculate_diagonalisation_matrix to calculate in 
solver structure
 2020-03-27 23:45:35 +01:00
aichhorn 3d649f0db5 finalised doc on automatic basis rotations 2020-03-27 23:40:06 +01:00
Alexander Hampel c92e814211 added missing info for marking equivalent sites 2020-03-27 18:00:32 -04:00
Alexander Hampel 8b84af8d25 Merge branch 'unstable' of github.com:the-hampel/dft_tools into unstable 2020-03-27 17:47:07 -04:00
Alexander Hampel e84406b7cf added missing info for marking equivalent sites 2020-03-27 17:46:36 -04:00
aichhorn ae5720f75b added the basic BlockStructure documentation 2020-03-27 11:58:25 +01:00
Alexander Hampel a4020297b1 fixed a slicing bug for the calculation of the target density in the VASP converter, which selected 1 band less in the correlated window than required. 2020-03-24 12:50:09 -04:00
Nils Wentzell 321bf87e8a [doc] Fix crosslinking with triqs and cthyb website 2020-03-23 17:10:45 -04:00
Nils Wentzell 490bdd92af Minor changelog corrections 2020-03-23 17:05:07 -04:00
Nils Wentzell 4ae585ac8b Add section on Anaconda packages to install page, Update Changelog for 2.2.1 2020-03-23 17:00:36 -04:00
Nils Wentzell afa9acb957
Merge pull request #133 from Wentzell/PR_LICENSE_FILE 
Add License and Authors file
 2020-03-23 16:41:08 -04:00
Nils Wentzell 8f663edee6 Add Hermann Schnait to dft_tools Authors 2020-03-23 16:12:11 -04:00
Nils Wentzell 6c814ab967 Minor spellfix in Authors list 2020-03-23 16:11:57 -04:00
Nils Wentzell ec332a2195 Add Alexander Hampel and Malte Schueler as Authors 2020-03-23 16:10:15 -04:00
Nils Wentzell 9fb3d3dc82 Add top-level LICENSE.txt, a copy of GPLv3 and a list of Authors 2020-03-23 16:05:38 -04:00
Nils Wentzell 64f4cd2d60 [jenkins] Specify FC=gfortran-9 consistently with app4triqs 2020-03-10 15:22:09 -04:00
aichhorn 00194a4617 Bugfix in calculate_density_matrix for purely imaginary off-diagonals 2020-02-26 14:38:32 +01:00
aichhorn 3c998adb71 [doc] First draft of the blockstructure documentation 2020-02-26 14:06:01 +01:00
aichhorn 8e28518a31 small bugfix with capital letters in BasisRotation 2020-02-24 15:59:28 +01:00
aichhorn ad0f2b54b9 Reshuffled doc on SOC and Basisrotations 2020-02-24 15:42:28 +01:00
Alexander Hampel 8c574f9abd added missing info for marking equivalent sites 2020-02-20 09:31:29 -05:00
aichhorn 568e74464f updated README.txt 2020-02-18 16:50:52 +01:00
aichhorn 1f2c0d3230 Updated ChangeLog.md 2020-02-18 16:30:03 +01:00
aichhorn b647762349 Merge branch 'merge_vasp2dmft' into unstable 2020-02-17 15:19:58 +01:00