scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
quantum-espresso/KCW/examples/test_io
History
Nicola Colonna 529f684d70 KCW update pseudo URL 2025-04-10 07:00:05 +00:00
..
example01 KCW update pseudo URL 2025-04-10 07:00:05 +00:00
example02 KCW update pseudo URL 2025-04-10 07:00:05 +00:00
example03 KCW update pseudo URL 2025-04-10 07:00:05 +00:00
README Non-collinear Koopmans-Wannier functionals (KCW) 2024-08-13 09:06:28 +00:00
run_all.sh Non-collinear Koopmans-Wannier functionals (KCW) 2024-08-13 09:06:28 +00:00

README 

This is to test the different KCW IO schema. In practice if the 
periodic part of the wannier orbital densities are read/written in 
G-space (default) or real-space, and if these quantities are 
read/written in double-precision (default) or single-precision.

controlling variable:
io_real_space
io_sp

For each example in the examples folder above 4 different calculations
are run with all possible IO schema:
     io_real_space    io_sp 
          F             F (default since  Feb. 2024) 
          F             T
          T             F (default before Feb. 2024) 
          T             T

Each calculation is compared against the reference folder
of the corresponding example in the "examples" folder.