Jonathan Karp
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88802b859c
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Merge branch 'unstable' of https://github.com/jkarp314/dft_tools into unstable
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2020-06-11 18:15:54 -04:00 |
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Jonathan Karp
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2f0f458eb6
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add function to find min and max of band energy, and add warning to set_Sigma if its mesh is smaller than the energy bounds
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2020-06-11 18:13:16 -04:00 |
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jkarp314
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e62839f10f
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Update conv_W90.rst
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2020-06-03 20:12:13 -04:00 |
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jkarp314
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e10ed91e3d
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Update conv_W90.rst
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2020-06-03 12:39:37 -04:00 |
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jkarp314
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0c4c793a3d
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Update LaVO3_w90.inp
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2020-06-03 12:35:15 -04:00 |
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Jonathan Karp
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37e0cb83d4
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unit test for the Fermi energy in the wannier90 converter
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2020-05-31 21:04:35 -04:00 |
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Jonathan Karp
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aa8c631c27
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made fermi_energy an attribute of the converter
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2020-05-31 21:04:15 -04:00 |
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jkarp314
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4cc530a129
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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.
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2020-05-31 21:03:48 -04:00 |
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Markus Aichhorn
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a94f8ed942
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Merge pull request #138 from TRIQS/BSrotations
BlockStructure and rotations
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2020-05-13 12:17:15 +02:00 |
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Alexander Hampel
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f3dfd1bc6a
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added Wien2k doc link
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2020-05-07 13:49:41 +02:00 |
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Alexander Hampel
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0552cf2057
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Update doc/guide/blockstructure.rst
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2020-05-07 13:28:22 +02:00 |
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aichhorn
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0ce04d34a7
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finished SOC tutorial
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2020-05-05 10:29:13 +02:00 |
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aichhorn
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4b09b97ce4
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Included block_structure.convert_operator() in doc and non-SOC tutorial
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2020-04-30 12:47:03 +02:00 |
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hschnait
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37ccb46a8c
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Add convert_operator method to block_structure + Tests
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2020-04-29 16:15:14 +02:00 |
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aichhorn
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85d4664d96
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started SOC tutorial
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2020-04-27 16:22:11 +02:00 |
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Alexander Hampel
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d9e5a4d3aa
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added printout of complex part of local Hamiltonian in the Vasp converter
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2020-04-17 02:20:23 -07:00 |
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Alexander Hampel
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bb7419f586
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fix for the sigma_from_file test, commit 05fd3fe3bdf45cf21a021cb204449050057d1435 revealed that the test never worked correctly
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2020-04-16 12:22:33 -04:00 |
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aichhorn
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c1fdfd1d8f
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Added Tutorial fro basis rotations: Sr2MgOsO6 w/o SOC
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2020-04-07 20:50:37 +02:00 |
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Markus Aichhorn
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8e8ce2b67b
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Merge pull request #135 from the-hampel/unstable
Fixing a bug in the vasp converter for multiple sites per unit cell
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2020-04-02 12:49:35 +02:00 |
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Alexander Hampel
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d9a8271b4e
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updated test h5 file for LNO converter test, because of fixed bug
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2020-04-01 12:03:07 -04:00 |
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Alexander Hampel
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0e05d0687f
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fixed a index bug that produced empty projectors for a unit cells with multiple shells
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2020-04-01 11:13:28 -04:00 |
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Alexander Hampel
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bf8bfbe59b
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Merge branch 'unstable' of github.com:the-hampel/dft_tools into unstable
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2020-04-01 11:09:11 -04:00 |
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hschnait
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ec2184259e
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Correct description of Transformation matrix
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2020-03-31 15:54:16 +02:00 |
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aichhorn
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5f2782980e
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worked on the sr2mgoso6 tutorial
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2020-03-31 09:43:05 +02:00 |
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aichhorn
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d6977d8bee
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cleaned up files in Sr2MgOsO6 doc
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2020-03-30 15:55:02 +02:00 |
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aichhorn
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a77844ea1a
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First draft of the Sr2MgOsO6 w/o SOC doc
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2020-03-30 15:46:54 +02:00 |
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aichhorn
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a3f792386e
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updated SOC doc
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2020-03-30 13:24:14 +02:00 |
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aichhorn
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d54f157e17
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changed default in calculate_diagonalisation_matrix to calculate in
solver structure
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2020-03-27 23:45:35 +01:00 |
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aichhorn
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3d649f0db5
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finalised doc on automatic basis rotations
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2020-03-27 23:40:06 +01:00 |
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Alexander Hampel
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c92e814211
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added missing info for marking equivalent sites
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2020-03-27 18:00:32 -04:00 |
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Alexander Hampel
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8b84af8d25
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Merge branch 'unstable' of github.com:the-hampel/dft_tools into unstable
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2020-03-27 17:47:07 -04:00 |
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Alexander Hampel
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e84406b7cf
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added missing info for marking equivalent sites
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2020-03-27 17:46:36 -04:00 |
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aichhorn
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ae5720f75b
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added the basic BlockStructure documentation
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2020-03-27 11:58:25 +01:00 |
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Alexander Hampel
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a4020297b1
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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.
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2020-03-24 12:50:09 -04:00 |
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Nils Wentzell
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321bf87e8a
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[doc] Fix crosslinking with triqs and cthyb website
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2020-03-23 17:10:45 -04:00 |
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Nils Wentzell
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490bdd92af
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Minor changelog corrections
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2020-03-23 17:05:07 -04:00 |
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Nils Wentzell
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4ae585ac8b
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Add section on Anaconda packages to install page, Update Changelog for 2.2.1
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2020-03-23 17:00:36 -04:00 |
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Nils Wentzell
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afa9acb957
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Merge pull request #133 from Wentzell/PR_LICENSE_FILE
Add License and Authors file
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2020-03-23 16:41:08 -04:00 |
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Nils Wentzell
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8f663edee6
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Add Hermann Schnait to dft_tools Authors
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2020-03-23 16:12:11 -04:00 |
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Nils Wentzell
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6c814ab967
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Minor spellfix in Authors list
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2020-03-23 16:11:57 -04:00 |
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Nils Wentzell
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ec332a2195
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Add Alexander Hampel and Malte Schueler as Authors
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2020-03-23 16:10:15 -04:00 |
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Nils Wentzell
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9fb3d3dc82
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Add top-level LICENSE.txt, a copy of GPLv3 and a list of Authors
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2020-03-23 16:05:38 -04:00 |
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Nils Wentzell
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64f4cd2d60
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[jenkins] Specify FC=gfortran-9 consistently with app4triqs
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2020-03-10 15:22:09 -04:00 |
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aichhorn
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00194a4617
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Bugfix in calculate_density_matrix for purely imaginary off-diagonals
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2020-02-26 14:38:32 +01:00 |
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aichhorn
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3c998adb71
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[doc] First draft of the blockstructure documentation
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2020-02-26 14:06:01 +01:00 |
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aichhorn
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8e28518a31
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small bugfix with capital letters in BasisRotation
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2020-02-24 15:59:28 +01:00 |
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aichhorn
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ad0f2b54b9
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Reshuffled doc on SOC and Basisrotations
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2020-02-24 15:42:28 +01:00 |
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Alexander Hampel
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8c574f9abd
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added missing info for marking equivalent sites
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2020-02-20 09:31:29 -05:00 |
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aichhorn
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568e74464f
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updated README.txt
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2020-02-18 16:50:52 +01:00 |
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aichhorn
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1f2c0d3230
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Updated ChangeLog.md
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2020-02-18 16:30:03 +01:00 |
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