SAMB in full matrix

SAMB in full matrix#

The output file format for SAMB in full-matrix form is the following. The keywords with * is only for crystal.

SAMB in full matrix form#

  • model : model name.

  • molecule : molecule or crystal ?

  • group : (tag, detailed str)

  • dimension : dimension of full matrix

  • ket : ket basis list, orbital@site

  • version : MultiPie version

  • k_point* : representative k points

  • k_path* : high-symmetry line in k space

  • cell_site : { name_idx(pset): (position, SOs) }

  • A* : transform matrix, [a1,a2,a3]

  • matrix : { “z_#”: “matrix” }

SAMB in full matrix form with fourier transform#

  • model : model name.

  • molecule : molecule or crystal ?

  • group : (tag, detailed str)

  • dimension : dimension of full matrix

  • ket : ket basis list, orbital@site

  • version : MultiPie version

  • k_point : representative k points

  • k_path : high-symmetry line in k space

  • A : transform matrix, [a1,a2,a3]

  • bond* : { “bond_#”: “vector” }

  • matrix : { “z_#”: “matrix” }