Includes LSMS conductivity module, which allows conductivity calculation in LSMS mode. Set LSMS in input file and run kubo.
NOTE:- this only works for single process right now, so while running please ensure you are using mpirun -np 1 ..../kubo
Bug fix where the energy in o file and energy in k file were different. This was because k file energy was without zero point contribution while o file energy had zero point contribution. This has been fixed now to ensure consistency - in both cases the total energy will not have zero point contribution, instead the zero point energy will be printed out separately.
Added Yang's modification to kubo.F90 which prints out the zeros of sine matrix for 0 <= E <= Efermi.
Includes LSMS conductivity module, which allows conductivity calculation in LSMS mode. Set LSMS in input file and run kubo. NOTE:- this only works for single process right now, so while running please ensure you are using mpirun -np 1 ..../kubo
Bug fix where the energy in o file and energy in k file were different. This was because k file energy was without zero point contribution while o file energy had zero point contribution. This has been fixed now to ensure consistency - in both cases the total energy will not have zero point contribution, instead the zero point energy will be printed out separately.
Added Yang's modification to kubo.F90 which prints out the zeros of sine matrix for 0 <= E <= Efermi.