Implementation of DFT+U - #457
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Added flags to remove building of U matrix before first diagonalisation
The energy correction for Harris-Foulkes is now implemented and the matrices are constructed relatively simply; this version now works for AFM NiO
This compiles and runs, but the calculated forces and stresses are zero (incorrectly!). There is some error or misunderstanding in the formulation of the forces which I will fix as soon as I can find it!
This is experimental for now (find dP and multiply by K-2KPK rather than following non-local force)
Reworked the implementation of DFT+U Added test case
I somehow deleted large parts of fmmi - now restored
Moved calculation of occupation matrix to new subroutine. Added documentation.
Removing trailing space and tidying matrix numbers
davidbowler
added
area: main-source
GitHub CI flagged a line over 132 characters
I forgot to add the spin_factor in the DFT+U energy which meant that non-spin-polarised calculations had the wrong energy.
ayakon
approved these changes
Jul 8, 2026
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Implement DFT+U in Conquest (includes new test and documentation)