When doing a spin dependent core calc the dat file is correct and holds all the spin channels. But the .agr file seems only to have the up channel.
call xmgu_data(core_unit, loop, E_shift(:), dos_temp(:, 1)) ! only 1 element at the moment RJN 28Aug14
To Reproduce
Run a spin-dependent core calc. See the lack of columns in the .agr file!
Expected behavior
Should give the "best" spectrum/a that we have. I suggest it could do a spin up and a spin down broadened.
Describe the bug
When doing a spin dependent core calc the dat file is correct and holds all the spin channels. But the .agr file seems only to have the up channel.
call xmgu_data(core_unit, loop, E_shift(:), dos_temp(:, 1)) ! only 1 element at the moment RJN 28Aug14
To Reproduce Run a spin-dependent core calc. See the lack of columns in the .agr file!
Expected behavior Should give the "best" spectrum/a that we have. I suggest it could do a spin up and a spin down broadened.
Screenshots N/A