mirror of https://gitlab.com/QEF/q-e.git
e1c40b47f3
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)
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| .. | ||
| INPUT_OSCDFT.def | ||
| INPUT_PW.def | ||
| Makefile | ||
| user_guide.tex | ||