4.3.24. ham.dat

(For the FullDiag method) When OutputHam=1 in the CalcMod file, the Hamiltonian calculated by HPhi++ is outputted by the MatrixMarket format. The recalculation by using this file can be down when InputHam=1 in the CalcMod file. An example of the file format is as follows.

%%%%MatrixMarket matrix coordinate complex hermitian
28 28 56
1 1 1.000000 0.000000
2 1 0.500000 0.000000
3 2 0.500000 0.000000
4 3 0.500000 0.000000
5 4 0.500000 0.000000
6 5 0.500000 0.000000
7 6 0.500000 0.000000
7 7 1.000000 0.000000
    …

File name

• ##_ham.dat

## indicates [string02] in a ModPara file.

File format

• Line 1: Header
• Line 2: [int01] [int02] [int03]
• Lines3-:[int04] [int05] [double01] [double02]

Parameters

• [int01]

  Type : Int

  Description : Number of rows of Hamiltonian.

• [int02]

  Type : Int

  Description : Number of columns of Hamiltonian.

• [int03]

  Type : Int

  Description : Number of nonzero elements of Hamiltonian.

• [double01], [double02]

  Type : Double

  Description : The value of Hamiltonian; [double01] and [double02] represent real and imaginary part of the Hamiltonian, respectively.