Trans file¶
This file determines the coefficients of the transfer integrals
(3.3)¶
An example of the file format is presented below.
========================
NTransfer 24
========================
========i_j_s_tijs======
========================
0 0 2 0 1.000000 0.000000
2 0 0 0 1.000000 0.000000
0 1 2 1 1.000000 0.000000
2 1 0 1 1.000000 0.000000
2 0 4 0 1.000000 0.000000
4 0 2 0 1.000000 0.000000
2 1 4 1 1.000000 0.000000
4 1 2 1 1.000000 0.000000
4 0 6 0 1.000000 0.000000
6 0 4 0 1.000000 0.000000
4 1 6 1 1.000000 0.000000
6 1 4 1 1.000000 0.000000
6 0 8 0 1.000000 0.000000
8 0 6 0 1.000000 0.000000
…
File format¶
Line 1: Header
Line 2:
[ntransfer] [count]
Lines 3-5: Header
Lines 6-:
[i] [s1] [j] [s2] [v.real] [v.imag]
Parameters¶
[ntransfer]
Type : String (blank is not allowed)
Description : An arbitrary keyword for the total number of transfer integrals.
[count]
Type : Integer (blank is not allowed)
Description : An integer giving the total number of transfer integrals.
[i]
,[j]
Type : Integer (blank is not allowed)
Description : An integer giving a site index (
).[s1]
,[s2]
Type : Integer (blank is not allowed)
Description : An integer giving a spin index: either 0 (up-spin) or 1 (down-spin).
[v.real]
,[v.imag]
Type : Float (blank is not allowed)
Description : Values for the real and imaginary parts of
, respectively.
Usage rules¶
Headers cannot be omitted.
Since the Hamiltonian should be hermite, the coefficients must satisfy the relation
. Otherwise, the program is terminated or a warning is reported, depending on thestrict_hermite
parameter.The program is terminated with error if there are duplicated entries.
The program is terminated with error when the number of entries is different from
[count]
.The program is terminated with error if
[i]
,[j]
,[s1]
, or[s2]
are outside the range of the defined values.