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Extracting Hamiltonian and Overlap Matrices

In ABACUS, we provide the option to write the Hamiltonian and Overlap matrices to files after SCF calculations.

For periodic systems, there are two ways to construct the matrices, the first is to write the entire square matrices for each $k$ point in the Brillouin zone, namely $H(k)$ and $S(k)$; the second one is the real space representation, $H(R)$ and $S(R)$, where R is the Bravis lattice vector. The two representations are connected by Fourier transform:

  • $H(k)=\sum_R H(R)e^{-ikR}$

and

  • $S(k)=\sum_R S(R)e^{-ikR}$

out_mat_hs

Users can set the keyword out_mat_hs to true to print the upper triangular part of the Hamiltonian matrices and overlap matrices for each k point into files in the directory OUT.${suffix}. It is available for both gamma_only and multi-k calculations.

The $H(k)$ and $S(k)$ matrices are stored with numerical atomic orbitals as basis, and the corresponding sequence of the numerical atomic orbitals can be seen in Basis Set.

As for information on the k points, one may look for the SETUP K-POINTS section in the running log.

The first number of the first line in each file gives the size of the matrix, namely, the number of atomic basis functions in the system.

The rest of the file contains the upper triangular part of the specified matrices. For multi-k calculations, the matrices are Hermitian and the matrix elements are complex; for gamma-only calculations, the matrices are symmetric and the matrix elements are real.

out_mat_hs2

The output of $H(R)$ and $S(R)$ matrices is controlled by the keyword out_mat_hs2. This functionality is not available for gamma_only calculations. To generate such matrices for gamma only calculations, users should turn off gamma_only, and explicitly specify that gamma point is the only k point in the KPT file.

Output Format

The H(R) and S(R) matrices are output in standard Compressed Sparse Row (CSR) format, matching the format used by out_dmr.

For single-point SCF calculations:

  • nspin = 1 or nspin = 4: Two files hrs1_nao.csr and srs1_nao.csr are generated, containing the Hamiltonian matrix $H(R)$ and overlap matrix $S(R)$ respectively.
  • nspin = 2: Three files hrs1_nao.csr, hrs2_nao.csr, and srs1_nao.csr are created, where the first two files correspond to $H(R)$ for spin up and spin down, respectively.

File Structure

Each file starts with a header:

 --- Ionic Step 1 ---
 # print H matrix in real space H(R)
 1 # number of spin directions
 1 # spin index
 100 # number of localized basis
 50 # number of Bravais lattice vector R

[UnitCell information]

#----------------------------------------------------------------------#
#                               CSR Format                             #
...
 0 0 0 5
 # CSR values
 1.234e-01 2.345e-02 ...
 # CSR column indices
 0 5 10 ...
 # CSR row pointers
 0 3 7 ...

The CSR format stores a sparse m × n matrix M in row form using three arrays (values, column indices, row pointers). According to Wikipedia:

  • The arrays values and column indices are of length NNZ (number of nonzero entries), and contain the non-zero values and the column indices of those values respectively.
  • The array row pointers is of length m + 1 and encodes the index where each row starts. The last element is NNZ.

Precision Control

Use out_mat_hs2 1 12 to output with 12-digit precision (default is 8).

For calculations involving ionic movements, the output frequency of the matrix is controlled by out_freq_ion and out_app_flag.

get_s

We also offer the option of only calculating the overlap matrix without running SCF. For that purpose, in INPUT file we need to set the value keyword calculation to be get_s.

A file named sr_nao.csr will be generated in the working directory, which contains the overlap matrix.

When nspin is set to 1 or 2, the dimension of the overlap matrix is nlocal $\times$ nlocal, where nlocal is the total number of numerical atomic orbitals. These numerical atomic orbitals are ordered from outer to inner loop as atom, angular quantum number $l$, zeta (multiple radial orbitals corresponding to each $l$), and magnetic quantum number $m$. When nspin is set to 4, the dimension of the overlap matrix is (2 $\times$ nlocal) $\times$ (2 $\times$ nlocal). In this case, the numerical atomic orbitals are ordered from outer to inner loop as atom, angular quantum number $l$, zeta (multiple radial orbitals corresponding to each $l$), magnetic quantum number $m$, and npol (index of spin, ranges from 0 to 1).

examples

We provide examples of outputting the matrices. There are four examples:

  • out_hs_gammaonly: writing H(k) and S(k) for gamma-only calculation
  • out_hs_multik: writing H(k) and S(k) for multi-k calculation
  • out_hs2_multik: writing H(R) and S(R) for multi-k calculation
  • out_s_multik: running calculation=get_s to obtain overlap matrix for multi-k calculation

Reference output files are provided in each directory.