Molecule or Crystal Model

Molecule or Crystal Model#

The output file format for model in constructing SAMB is the following. The keywords with * is only for crystal.

  • info

    • model : model name.

    • molecule : molecule or crystal ?

    • group : (tag, detailed str)

    • crystal : crystal class

    • cell* : {a, b, c, alpha, beta, gamma}

    • volume* : unit cell volume

    • a1* : unit cell a1 vector

    • a2* : unit cell a2 vector

    • a3* : unit cell a3 vector

    • option :

      • view : view index

      • view_mode : QtDraw mode, standard/arrow/debug

      • output : output directory.

      • minimal_samb : output minimal SAMB ?

    • generate :

      • model_type : tight_binding/phonon

      • time_reversal_type : electric/magnetic/both

      • irrep : irrep list

      • fourier_transform* : create fourier transformed SAMB ?

      • toroidal_priority : create toroidal multipoles (G,T) in high priority ?

    • k_point* : representative k points

    • k_path* : high-symmetry line in k space

    • dimension : dimension of full matrix

    • spinful : spinful or not

    • orbital : list of orbitals (U,D: up/down spin)

    • ket : ket basis list, orbital@site

    • ket_site : list of sites

    • site : input for “site” { name: (position, orbitals) }

    • rep_site : representative site { name: (position, wp, orbitals, site-symmetry) }

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

    • bond : input for “bond” [ (tail, head, neighbors) ]

    • rep_bond : representative bond { name: (vector@center, wp, directional, neighbor, site-symmetry) }

    • cell_bond : { name_idx(pset): (vector@center, SOs) }

  • name

    • alias : { cluster_tag: name or name: cluster_tag }

    • site : { site_tag: (name, no) }

    • site_name : { position : (site_tag, pset) }

    • bond : { bond_tag: (tail:head:n:multiplicity, no) }

    • bond_name : { vector@center : (bond_tag, pset) }

  • data

    • plus_set* : [ plus_set list ]

    • cluster_site : { cluster_tag: site_list }

    • cluster_bond : { cluster_tag: bond_list }

    • site : { site_tag: (position, SO, (bra_site_no, ket_site_no)) }

    • bond : { bond_tag: (vector@center, SO, (bra_site_no, ket_site_no), vector, tail;head) }

    • cluster_atomic : { (bra_site_no, ket_site_no): [(bra_no, ket_no, matrix_tag)] }

    • atomic_braket : { matrix_tag : (bra_list, ket_list) }

  • detail

    • rep_bond_all : { tail_head: [rep_bond in 0-9th neighbors] }

    • cell_range* : search range for bonds

    • max_neighbor : max. of neighbors to search

    • A* : transform matrix, [a1,a2,a3]

    • version : MultiPie version