Markus Aichhorn
a94f8ed942
Merge pull request #138 from TRIQS/BSrotations
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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
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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
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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
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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
aichhorn
17592fe769
Revert "Extended the documentation for the VASP interface, with more precise statements about the actual implementation."
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This reverts commit 6cedb8aaaa
2020-02-17 15:19:30 +01:00
Alexander Hampel
1d0dbf3985
Merge pull request #129 from malte-schueler/merge_vasp2dmft
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Merge vasp2dmft
2020-02-14 15:56:19 -05:00
Dylan Simon
8784480829
[jenkins] osx-gcc: switch to gcc 9
2020-02-11 17:00:50 -05:00
Alexander Hampel
25b76e567e
implemented changes requested by @opeil
2020-01-30 14:12:07 -05:00
Alexander Hampel
cf6789fd97
changes to VASP CSC calculations in doc.
2020-01-03 11:01:08 +01:00
Malte Schueler
13252201e3
minor improvments in plovasp documentation
2019-12-20 10:51:58 +01:00
Nils Wentzell
815e9adee8
Fix in dos_tetra_weights_3d: return array<..> instead of array_view<..>
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-In triqs version 2.2 array_views no longer own the memory they point to
This means that array variables that are local to a function should always
be returned as arrray and never as an array_view
2019-12-05 16:53:06 -05:00
