SAMB

The output file format for SAMB is the following. The keywords with * is only for crystal with fourier transform.

• info

  • atomic : { “M_#” : [“amp_#”] }

  • site_cluster : { “S_#” : [“smp_#”] }

  • bond_cluster : { “B_#” : [“bmp_#”] }

  • uniform* : { “S_#”/“B_#” : [“ump_#”] }

  • structure* : { “B_#” : [“kmp_#”] }

  • Z : { (“M_#”, “S_#”/“B_#”) : [“z_#”] }

  • version : MultiPie version

  • harmonics : { head : [TagMultipole] }

• data

  • atomic : { “amp_#” : ( TagMultipole, shape, [(i, j, matrix element)] ) }

  • site_cluster : { “smp_#” : ( TagMultipole, [vector component] ) }

  • bond_cluster : { “bmp_#” : ( TagMultipole, [vector component] ) }

  • uniform : { “ump_#” : ( TagMultipole, shape, [(i, j, matrix element)] ) }

  • structure* : { “kmp_#” : (TagMultipole, “structure factor”) }

  • Z : {“z_#” : ( TagMultipole, [(coeff, “amp_#”, “smp_#”/“bmp_#/ump_#”)] ) }

  • Zk* : {“z_#” : ( TagMultipole, [(coeff, “amp_#”, “ump_#”, “kmp_#”)] ) }