PairDiag: An exact diagonalization program for solving general pairing Hamiltonians

We present a program for solving exactly the general pairing Hamiltonian based on diagonalization. The program generates the seniority-zero shell-model-like basis vectors via the ‘01’ inversion algorithm. The Hamiltonian matrix is constructed in this seniority-zero space. The program evaluates all n...

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Vydáno v:Computer physics communications Ročník 259; s. 107349
Hlavní autoři: Liu, Xiao-Yu, Qi, Chong
Médium: Journal Article
Jazyk:angličtina
Vydáno: Elsevier B.V 01.02.2021
Témata:
Application programming interfaces (API)
Configuration space
Diagonalization
Eigenvalues and eigenfunctions
Exact diagonalization
FORTRAN (programming language)
General pairing Hamiltonian
Ground state
Hamiltonian matrix
Hamiltonians
Inversion algorithm
Iterative methods
Lanczos algorithm
Personal computers
Scattering operators
Search Algorithms
Self-consistent mean field
Diagonalization
Lanczos algorithm
General pairing Hamiltonian
ISSN:0010-4655, 1879-2944
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Shrnutí:We present a program for solving exactly the general pairing Hamiltonian based on diagonalization. The program generates the seniority-zero shell-model-like basis vectors via the ‘01’ inversion algorithm. The Hamiltonian matrix is constructed in this seniority-zero space. The program evaluates all non-zero elements of the Hamiltonian matrix “on the fly” using the scattering operator and a search algorithm. The matrix is diagonalized by using the iterative Lanczos algorithm. The OpenMP parallel program thus developed, PairDiag, can efficiently calculate the ground-state eigenvalue and eigenvector of the general pairing Hamiltonian for both the even-mass and the odd-mass system. The program is packaged in a Fortran module, which makes it easy to use the program to replace the BCS approximation in standard self-consistent mean field calculations. For systems with dimension around 108, the calculation can be done within hours on standard desktop computers. Program Title: PairDiag. Program Files doi:https://doi.org/10.17632/dzzspfszsh.1 Licensing provisions: CC by NC 3.0. Programming language: Fortran 95. Nature of problem: The numerically exact solution of general pairing Hamiltonian can be solved by diagonalization in configuration spaces of fixed seniority. Solution method: The program constructs the seniority-zero space by the ‘01’ inversion algorithm, and diagonalizes the general pairing Hamiltonian by the Lanczos plus QR algorithm. Restrictions: The total number of orbits involved must be less than 63, and the dimension that can be calculated is restricted by the local RAM condition.
ISSN:0010-4655
1879-2944
DOI:10.1016/j.cpc.2020.107349