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quantum-espresso/test-suite/pw_lda+U
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MackeEric e1c40b47f3 Implementation of orbital-resolved DFT+U as 
outlined in Macke et al., arXiv:2312.13580 (2023).

Features:
   *  Perform orbital-resolved DFT+U calculations in which
      a Hubbard U is applied only to certain, pre-selected eigenstates
      (magnetic quantum orbitals or spin-orbitals) of a
      given nl-subshell

   *  Compute forces and stresses in orbital-resolved DFT+U with no
      limitations

   *  Apply perturbations to the eigenstates in order to compute
      orbital-resolved Hubbard U parameters from first principles

   *  Use the (recently introduced) HUBBARD card to provide the necesary
      input data for orbital-resolved DFT+U calculations in a
      user-friendly way

   *  Updated documentation and two new examples (15 and 16)

Add unit test for orbital-resolved DFT+U

Small improvements for using orbital-resolved Hubbard ALPHA

First test of orbital-resolved U on GPU

First implementation of orbital-resolved DFT+U for SOC/NC

Add documentation of NC orbital-resolved DFT+U

Small fix in orbital-resolved DFT+U unit test

More orbital-resolved ALPHA bugfixes

Better output of perturbed occupations in DFT+U (orbital-resolved)

Fix little typo

Preparation for implementation
Deleted warning messages, made orbital_resolved DFT+U lda_plus_u_type=0 instead of 3 (previously)
 		2025-05-08 17:46:34 +02:00
..
benchmark.out.git.inp=lda+U+J0.in Bugfix for reading J0 in DFT+U+J0 and addition of a test in the test-suite 2022-07-13 15:27:00 +02:00
benchmark.out.git.inp=lda+U+V-user_ns.in Updating test-suite for compatibility with new Fermi energy protocol 2021-02-04 20:48:02 +01:00
benchmark.out.git.inp=lda+U+V_background.in 1. Debugging of the DFT+U implementation with "background" 2020-04-24 17:45:01 +02:00
benchmark.out.git.inp=lda+U+V_force_stress_ortho.in 1) DFT+U+V: moved sc_size to Modules/parameters.f90. 2020-07-08 19:05:00 +00:00
benchmark.out.git.inp=lda+U+V_noncol_ortho.in Missing tests added 2025-01-05 11:58:58 +01:00
benchmark.out.git.inp=lda+U-noU.in Reference to SVN in the names of test-suite benchmark files and in the 2018-07-18 15:15:46 +02:00
benchmark.out.git.inp=lda+U-user_ns.in Reference to SVN in the names of test-suite benchmark files and in the 2018-07-18 15:15:46 +02:00
benchmark.out.git.inp=lda+U.in Reference to SVN in the names of test-suite benchmark files and in the 2018-07-18 15:15:46 +02:00
benchmark.out.git.inp=lda+U_background_one_channel.in Bugfix in DFT+Hubbard 2022-08-12 09:15:50 +00:00
benchmark.out.git.inp=lda+U_background_two_channels.in Bugfix in DFT+Hubbard 2022-08-12 09:15:50 +00:00
benchmark.out.git.inp=lda+U_force.in Reference to SVN in the names of test-suite benchmark files and in the 2018-07-18 15:15:46 +02:00
benchmark.out.git.inp=lda+U_force_stress_ortho.in 1) DFT+U+V: moved sc_size to Modules/parameters.f90. 2020-07-08 19:05:00 +00:00
benchmark.out.git.inp=lda+U_gamma.in Reference to SVN in the names of test-suite benchmark files and in the 2018-07-18 15:15:46 +02:00
benchmark.out.git.inp=lda+U_kind1_collin.in Added two test to the test-suite: 2020-04-21 15:46:13 +02:00
benchmark.out.git.inp=lda+U_kind1_noncollin.in Added two test to the test-suite: 2020-04-21 15:46:13 +02:00
benchmark.out.git.inp=lda+U_noncol_ortho.in Missing tests added 2025-01-05 11:58:58 +01:00
benchmark.out.git.inp=lda+U_orbital_resolved.in Implementation of orbital-resolved DFT+U as 2025-05-08 17:46:34 +02:00
benchmark.out.git.inp=lda+U_pseudo.in New input hubbard 2022-02-17 21:28:26 +00:00
lda+U+J0.in Bugfix for reading J0 in DFT+U+J0 and addition of a test in the test-suite 2022-07-13 15:27:00 +02:00
lda+U+V-user_ns.in New input hubbard 2022-02-17 21:28:26 +00:00
lda+U+V_background.in New input hubbard 2022-02-17 21:28:26 +00:00
lda+U+V_force_stress_ortho.in New input hubbard 2022-02-17 21:28:26 +00:00
lda+U+V_noncol_ortho.in Small change 2025-01-25 20:12:09 +01:00
lda+U-noU.in New input hubbard 2022-02-17 21:28:26 +00:00
lda+U-noU.ref Initial commit test-suite based on TESTCODE, v0.9.6. Pre-computed reference benchmarks, revision 11920. 2015-12-26 19:40:22 +00:00
lda+U-user_ns.in New input hubbard 2022-02-17 21:28:26 +00:00
lda+U-user_ns.ref Initial commit test-suite based on TESTCODE, v0.9.6. Pre-computed reference benchmarks, revision 11920. 2015-12-26 19:40:22 +00:00
lda+U.in New input hubbard 2022-02-17 21:28:26 +00:00
lda+U.ref Initial commit test-suite based on TESTCODE, v0.9.6. Pre-computed reference benchmarks, revision 11920. 2015-12-26 19:40:22 +00:00
lda+U_background_one_channel.in New input hubbard 2022-02-17 21:28:26 +00:00
lda+U_background_two_channels.in New input hubbard 2022-02-17 21:28:26 +00:00
lda+U_force.in New input hubbard 2022-02-17 21:28:26 +00:00
lda+U_force.ref Initial commit test-suite based on TESTCODE, v0.9.6. Pre-computed reference benchmarks, revision 11920. 2015-12-26 19:40:22 +00:00
lda+U_force_stress_ortho.in New input hubbard 2022-02-17 21:28:26 +00:00
lda+U_gamma.in New input hubbard 2022-02-17 21:28:26 +00:00
lda+U_gamma.ref Initial commit test-suite based on TESTCODE, v0.9.6. Pre-computed reference benchmarks, revision 11920. 2015-12-26 19:40:22 +00:00
lda+U_kind1_collin.in DFT+U+J new input update 2022-02-25 06:46:13 +00:00
lda+U_kind1_noncollin.in DFT+U+J new input update 2022-02-25 06:46:13 +00:00
lda+U_noncol_ortho.in Small change 2025-01-25 20:12:09 +01:00
lda+U_orbital_resolved.in Implementation of orbital-resolved DFT+U as 2025-05-08 17:46:34 +02:00
lda+U_orbital_resolved.ref Implementation of orbital-resolved DFT+U as 2025-05-08 17:46:34 +02:00
lda+U_pseudo.in New input hubbard 2022-02-17 21:28:26 +00:00