CASINO manual - Theory of Condensed Matter

MDET:
Title: Ne atom (numerical orbitals)
Expansion:
Term 1:
Coefficient: [ -0.98314330000000005, Group: 1 ]
Spin 1: [ 1, 2, 3, 4, 5 ]
Spin 2: [ 1, 2, 3, 4, 5 ]
Term 2:
Coefficient: [ 2.9915557225902840E-003, Group: 2 ]
Spin 1: [ 1, 2, 3, 4, 5 ]
Spin 2: [ 1, 2, 3, 4, 6 ]
Term 3:
Coefficient: [ 2.9915557225902840E-003, Group: 2 ]
Spin 1: [ 1, 2, 3, 4, 5 ]
Spin 2: [ 1, 2, 4, 5, 7 ]
Term 4:
Coefficient: [ 2.9915557225902840E-003, Group: 2 ]
Spin 1: [ 1, 2, 3, 4, 6 ]
Spin 2: [ 1, 2, 3, 4, 5 ]
Term 5:
Coefficient: [ 2.9915557225902840E-003, Group: 2 ]
Spin 1: [ 1, 2, 4, 5, 7 ]
Spin 2: [ 1, 2, 3, 4, 5 ]
Term 6:
Coefficient: [ -2.9915557225902840E-003, Group: 2 ]
Spin 1: [ 1, 2, 3, 4, 5 ]
Spin 2: [ 1, 2, 3, 5, 8 ]
Term 7:
Coefficient: [ -2.9915557225902840E-003, Group: 2 ]
Spin 1: [ 1, 2, 3, 5, 8 ]
Spin 2: [ 1, 2, 3, 4, 5 ]
...
The det compress utility will produce a cmdet.casl file describing the original, de-duplicated and
compressed expansion. If a cmdet.casl is present in the directory where casino is being run, it will
be used automatically.
The cmdet.casl file looks like this:
CMDET:
Title: Ne atom (numerical orbitals)
Original expansion:
Term 1:
Coefficient: [ -0.98314330000000005, Group: 1 ]
Spin 1: [ 1, 2, 3, 4, 5 ]
Spin 2: [ 1, 2, 3, 4, 5 ]
Term 2:
Coefficient: [ 2.9915557225902840E-003, Group: 2 ]
Spin 1: [ 1, 2, 3, 4, 5 ]
Spin 2: [ 1, 2, 3, 4, 6 ]
...
Deduplicated coefficients:
c_1: [ 1 ]
c_2: [ 2 ]
...
c_103: [ -124 ]
c_104: [ 125, 150 ]
...
c_764: [ 993 ]
c_765: [ 994 ]
c_766: [ 995 ]
74