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bertdupe / Matjes

MC and SD
GNU General Public License v3.0
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energy_distrib missing for phonons #138

Closed loudesplat closed 1 year ago

loudesplat commented 1 year ago

when energy_distrib is called for the MD the energy comes out empty so im assuming it is not implemented for phonons.

patrick432 commented 1 year ago

Hi Louise, I guess you are using the molecular dynamics routine. Having a glance at the code, it seems that in molecular_dynamics.f90 line 386 and 388 the 1 for magnetic sites as 4th argument of the write_energy_field call was not changed when copying the code from the magnetic dynamics. Changing the 1 to 5 corresponding to atomic displacement (the numbers correspond to the order_parameter_name array in m_type_lattice) should fix this, although I probably never tested that. Please try that and tell me the result.

In general I would change these magic numbers to some more readable parameters, but I don't have time for something like that.

loudesplat commented 1 year ago

Hi Patrick, thanks, i will try when i can but my point was that considering that as far as i can tell, energy distrib subroutine does not even use the order parameter number besides for fft hamiltonian,and at this point only the order==1 case is implemented , I doubt this will do anything? But i also couldnt find the magic number for ph order parameter so that's good to know...

Edit: nevermind i see where it's used, bottom line is i guess once more for fft only magnetism is implemented there. Will test the 5 and report back

loudesplat commented 1 year ago

Alright it works for real space hamil, or at least it's printing something. Cheers!