Preview

linscott-2026-dftuv-is-equivalent-version-2
- LICENSE
  
  1.1 kB
- NiO
  - 01-wannierization
    - 01-scf
      - NiO.scf.in
        
        1.3 kB
      - NiO.scf.out
        
        820.2 kB
    - 02-nscf
      - NiO.nscf.in
        
        1.4 kB
      - NiO.nscf.out
        
        788.5 kB
    - 03-wannierize-up
      - 01-w90-pp
        
        NiO.up.win
        
        19.3 kB
        
        NiO.up.wout
        
        59.0 kB
      - 02-p2w
        
        NiO.up.p2w.in
        
        187 Bytes
        
        NiO.up.p2w.out
        
        31.9 kB
      - 03-w90
        
        NiO.up.win
        
        19.3 kB
        
        NiO.up.wout
        
        66.5 kB
    - 04-wannierize-down
      - 01-w90-pp
        
        NiO.dn.win
        
        19.3 kB
        
        NiO.dn.wout
        
        59.0 kB
      - 02-p2w
        
        NiO.dn.p2w.in
        
        189 Bytes
        
        NiO.dn.p2w.out
        
        31.9 kB
      - 03-w90
        
        NiO.dn.win
        
        19.3 kB
        
        NiO.dn.wout
        
        66.5 kB
        
        NiO.dn_00001.cube
        
        127.3 MB
        
        NiO.dn_00002.cube
        
        127.3 MB
        
        NiO.dn_00004.cube
        
        127.3 MB
    - run.sh
      
      1.7 kB
  - 02-calculate-u-and-v
    - 01-hp
      - HUBBARD.dat
        
        680 Bytes
      - NiO.Hubbard_parameters.dat
        
        70.5 kB
      - NiO.hp.in
        
        128 Bytes
      - NiO.hp.out
        
        5.1 MB
      - NiO.num_pert.in
        
        164 Bytes
    - run.sh
      
      564 Bytes
  - 03-dft-plus-u-plus-v
    - 01-w2p-up
      - NiO.up.w2p.in
        
        528 Bytes
      - NiO.up.w2p.out
        
        9.9 kB
    - 02-w2p-down
      - NiO.dn.w2p.in
        
        530 Bytes
      - NiO.dn.w2p.out
        
        9.9 kB
    - 03-scf
      - NiO.scf.in
        
        1.8 kB
      - NiO.scf.out
        
        818.5 kB
      - NiO.xml
        
        1.6 MB
      - nsg.dat
        
        14.2 kB
    - run.sh
      
      1.6 kB
  - 04-diagonalizing-projectors
    - 02-w90-plot-orbitals
      - NiO.dn.win
        
        19.3 kB
      - NiO.dn.wout
        
        19.1 kB
      - NiO.dn_00001.cube
        
        127.3 MB
      - NiO.dn_00002.cube
        
        127.3 MB
      - NiO.dn_00003.cube
        
        127.3 MB
      - NiO.dn_00004.cube
        
        127.3 MB
      - NiO.dn_00005.cube
        
        127.3 MB
      - NiO.up.win
        
        19.3 kB
      - NiO.up.wout
        
        19.1 kB
    - run.sh
      
      2.2 kB
  - 05-hybridized-orbitals
    - 02-w90-plot-orbitals
      - NiO.dn.win
        
        19.3 kB
      - NiO.dn.wout
        
        19.1 kB
      - NiO.dn_00001.cube
        
        127.3 MB
      - NiO.dn_00002.cube
        
        127.3 MB
      - NiO.dn_00003.cube
        
        127.3 MB
      - NiO.dn_00004.cube
        
        127.3 MB
      - NiO.dn_00005.cube
        
        127.3 MB
      - NiO.up.win
        
        19.3 kB
      - NiO.up.wout
        
        19.1 kB
    - run.sh
      
      2.1 kB
  - plot_potential.py
    
    7.6 kB
  - plot_potential_gamma.py
    
    6.8 kB
  - pseudos
    - Ni.upf
      
      255.5 kB
    - O.upf
      
      138.8 kB
  - run.sh
    
    372 Bytes
- README.md
  
  5.3 kB
- patches
  - qe-write-nsg-file.patch
    
    3.3 kB
- pyproject.toml
  
  1.5 kB
- src
  - hubbard_demo
    - __init__.py
      
      42 Bytes
    - chk.py
      
      3.8 kB
    - cli.py
      
      4.1 kB
    - hubbard.py
      
      14.2 kB
    - potential.py
      
      12.1 kB
    - rvectors.py
      
      1.3 kB
    - umat.py
      
      18.3 kB
- tests
  - conftest.py
    
    124 Bytes
  - data
    - LiCoO2.xml
      
      590.7 kB
    - nsg.dat
      
      3.8 kB
  - test_hubbard.py
    
    6.1 kB
  - test_potential.py
    
    6.5 kB
  - test_rvectors.py
    
    613 Bytes
  - test_umat.py
    
    3.1 kB
- uv.lock
  
  124.8 kB

linscott-2026-dftuv-is-equivalent-version-2.zip