Release 1.6 - #478
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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)
…er SCF has converged.
Change of Becke charge output
Include final tweaks from v1.5 into develop
Changed the default setting of flag_procwf_range_Ef to .true. for PDOS.
Rationalised the setting of energy range for DOS Tidied code, improved output
Tidying up the input, output and code for DOS and pDOS
Update RTD configuration file
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
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.
Turn off WF and pDOS output except for static, diagonalisation runs and warn user
Fix problems with WF and pDOS output
Mainly just making sure that the starting low electron number is sensible, and tweaking formatting
I had used very_small to decide whether an energy level was VBM or CBM (difference to one half) but this broke when tolElec was bigger than very_small. Only affected test007 but broke that comprehensively.
This is unlikely to be needed unless for debugging (test_007 made me think of it) but it's included for completeness. Small updates to documentation.
Updates to the routines for occupancy
* Fix ig_cover memory leak in cover_module. * cover_module: fix ig_cover memory tracking
The previous branch f-rotate-pDOS became broken. This commit readds the necessary code.
Add local orbital rotation in CONQUEST for projecting pDOS along any axes
Fixed the logic in gap finding and Fermi level adjustment Small changes to output (occupation of eigenstates now written out to file, and adjusted in high output level to remove k-point weight)
Restore limits on band structure
Updates to gap finding and occupation
davidbowler
added
area: main-source
Debugging: type of nreq was not correct.
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Version 1.6 includes various bug fixes and two new pieces of functionality: