Alexander Hampel
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fae8887f4f
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Final small correction to Tutorials.
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2019-12-05 11:15:52 -05:00 |
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Alexander Hampel
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c591fe351e
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Removing examples from source code directories.
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2019-12-05 11:14:09 -05:00 |
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Alexander Hampel
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18abc77e33
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SVO tutorial finalized, added remarks on VASP version in VASP interface guide, added CSC guide, small typo corrections in other files
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2019-12-04 19:19:22 -05:00 |
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Alexander Hampel
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e26444201a
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Updated reference documentation for PLOVASP classes and functions.
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2019-12-04 12:32:00 -05:00 |
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Alexander Hampel
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4d50e41135
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First part of revamping the VASP interface documentation. Rewrote the interface with VASP guid. Removed the unused doc/vasp/* files. Start for SVO VASP tutorial as ipynb
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2019-12-03 19:29:09 -05:00 |
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Malte Schüler
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4b8a284a98
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efermi is now read from LOCPROJ if DOSCAR does not contain it yet (e.g., for csc calculations)
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2019-11-29 10:33:13 +01:00 |
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Malte Schüler
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ce6ff62af4
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fixed tests for reading e-fermi from DOSCAR. Clean up of plovasp (prints from bugfixing
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2019-11-25 09:53:05 +01:00 |
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Malte Schüler
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4fdf238472
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E-Fermi is read from DOSCAR not from LOCPROJ
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2019-11-25 07:52:40 +01:00 |
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Malte Schüler
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6b11183f4d
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fixed tests for incorporating kpts
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2019-11-21 21:34:37 +01:00 |
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Alexander Hampel
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6cedb8aaaa
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Extended the documentation for the VASP interface, with more precise statements about the actual implementation.
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2019-11-05 11:40:23 -05:00 |
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Nils Wentzell
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762435cf0b
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Add github issue templates for bug and feature request
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2019-10-16 10:01:16 -04:00 |
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Manuel Zingl
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ef74ea30b8
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Update Changelog
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2019-10-15 10:06:35 -04:00 |
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Nils Wentzell
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9bca12d1ea
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[jenkins] Synchronize Jenkinsfile with app4triqs
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2019-10-10 13:46:39 -04:00 |
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Malte Schüler
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7a6450b6fa
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implemented multiple ncsf VASP cycles
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2019-09-16 10:59:46 +02:00 |
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Manuel
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2d491050cc
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[doc] Make doc around .indmftpr clear (issue #122)
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2019-08-26 13:19:14 -04:00 |
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Manuel
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35584a841c
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Add test for calculate_diagonalization_matrix
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2019-08-15 20:18:40 -04:00 |
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Manuel
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9839dcdf9e
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Make mu and total density real
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2019-08-15 13:12:12 -04:00 |
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Manuel
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796e05ea64
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Rewrite calculate_diagonalization_matrix
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2019-08-12 19:23:27 -04:00 |
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Manuel
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46d9229722
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Beautify check density imag part
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2019-08-12 16:28:49 -04:00 |
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Markus Aichhorn
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ac1f55f3de
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Merge pull request #119 from hschnait/2.1.x-withBSrotations
Basis-Transformations in BlockStructure
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2019-07-22 15:00:34 +02:00 |
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Markus Aichhorn
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6111461b64
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Merge pull request #118 from malte-schueler/merge_vasp2dmft
Merge vasp2dmft functionalities into plovasp
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2019-07-19 14:26:05 +02:00 |
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Malte Schüler
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d61b55f0a4
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uncompleted work on csc NiO tutorial
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2019-07-19 13:33:11 +02:00 |
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Hermann Schnait
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b9a20200ca
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Merge branch 'gernotsandmychanges' into HEAD
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2019-07-18 14:27:13 +02:00 |
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Hermann Schnait
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e7cddf3e7e
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Bugfix in calculate_diagonalization_matrix for more than one deg shell
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2019-07-18 14:16:38 +02:00 |
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Hermann Schnait
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e40f315989
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Implement calculate_diagonalization_matrix method into SK
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2019-07-18 14:16:37 +02:00 |
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Hermann Schnait
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8016152c5e
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Documentation for basis rotations
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2019-07-18 14:16:37 +02:00 |
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Hermann Schnait
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9bc4643fdf
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Update unit tests and bugfixes in BlockStructure
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2019-07-18 14:15:43 +02:00 |
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Hermann Schnait
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bd228de768
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Add adapt_deg_shells method and call it in map_gf_struct
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2019-07-18 14:15:42 +02:00 |
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Hermann Schnait
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f695ccac7a
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Ignore imaginary part of the density when calculating mu
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2019-07-18 14:15:42 +02:00 |
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Hermann Schnait
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810b315c92
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Fixing TransBasis
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2019-07-18 14:15:42 +02:00 |
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Hermann Schnait
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d66950a043
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Remove show_warning again as it is not necessary anymore
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2019-07-18 14:15:37 +02:00 |
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Hermann Schnait
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a44f3d36f4
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Reworked Diagonalization function to ignore 'picked out' obitals (e.g. egs)
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2019-07-18 14:15:37 +02:00 |
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Hermann Schnait
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6623a39739
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Display transformation warnings only for relevant (solver) blocks
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2019-07-18 14:15:37 +02:00 |
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Hermann Schnait
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32356a06ba
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Calculate diagonalization in solver blocks
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2019-07-18 14:15:36 +02:00 |
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Hermann Schnait
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159ee1166e
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Thread show_warnings through to extract_gloc in SK
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2019-07-18 14:15:36 +02:00 |
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Hermann Schnait
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187499b00f
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Bugfixes in block_structure
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2019-07-18 14:15:36 +02:00 |
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Hermann Schnait
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ba79a7f708
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Modified map_gf_struct to remove degshells + update test case
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2019-07-18 14:15:35 +02:00 |
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Hermann Schnait
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3d0adafad2
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Modified test-reference files to changed degshells when picking gf-struct
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2019-07-18 14:15:35 +02:00 |
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Hermann Schnait
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743ff09cac
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Changed 'orb' parameter to 'ish' for consistency
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2019-07-18 14:15:35 +02:00 |
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Hermann Ulrich Schnait
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51275c772d
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Bugfix in Blockstructure Test
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2019-07-18 14:15:34 +02:00 |
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Gernot J. Kraberger
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1705e5268f
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blockstructure: adapt deg_shells in pick
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2019-07-18 13:56:54 +02:00 |
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Gernot J. Kraberger
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8e4c923d21
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[block_structure] create_matrix etc.
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2019-07-18 13:56:54 +02:00 |
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Gernot J. Kraberger
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f0b1599379
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SumkDFT: transform in calc_dc
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2019-07-18 13:56:53 +02:00 |
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Gernot J. Kraberger
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8130d6b9fc
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block_structure: pick_gf_struct_sumk with transformation
plus little bug fixes
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2019-07-18 13:56:53 +02:00 |
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Gernot J. Kraberger
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6a889fab8c
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block_structure: convert_gf with transformation
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2019-07-18 13:56:52 +02:00 |
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Gernot J. Kraberger
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ff40e8e0f0
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[doc] block_structure: small fixes
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2019-07-18 13:56:52 +02:00 |
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Gernot J. Kraberger
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e9bfb3ed2c
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block_structure: effective_transformation_solver
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2019-07-18 13:56:51 +02:00 |
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Gernot J. Kraberger
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bc78560ee1
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block_structure: add corr_to_inequiv
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2019-07-18 13:56:51 +02:00 |
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Gernot J. Kraberger
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2d48119876
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block_structure: effective_transformation_sumk
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2019-07-18 13:56:50 +02:00 |
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Gernot J. Kraberger
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5fd74f73b7
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start with Sr2RuO4 guide
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2019-07-18 13:56:49 +02:00 |
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