Welcome to \({\mathcal H}\Phi\)’s documentation!

About \({\mathcal H}\Phi\)

A numerical solver package for a wide range of quantum lattice models including Hubbard-type itinerant electron hamiltonians, quantum spin models, and Kondo-type hamiltonians for itinerant electrons coupled with quantum spins. The Lanczos algorithm for finding ground states and newly developed Lanczos-based algorithm for finite-temperature properties of these models are implemented for parallel computing. A broad spectrum of users including experimental researchers is cordially welcome.

License

This package is distributed under GNU General Public License version 3 (GPL v3) or later.

We kindly ask you to cite the article

Mitsuaki Kawamura, Kazuyoshi Yoshimi, Takahiro Misawa, Youhei Yamaji, Synge Todo, and Naoki Kawashima

Comp. Phys. Commun. 217 (2017) 180-192.

in publications that include results obtained using this software.

Copyright

© 2015- The University of Tokyo. All rights reserved. This software was developed with the support of "Project for advancement of software usability in materials science" of The Institute for Solid State Physics, The University of Tokyo.

Download

You can download software and source codes of \({\mathcal H}\Phi\) from GitHub page or release page.

Contents

• 1. What is \({\mathcal H}\Phi\)?
  • 1.1. What is \({\mathcal H}\Phi\)?
    • 1.1.1. License
    • 1.1.2. Copyright
    • 1.1.3. Contributors
  • 1.2. Operating environment
• 2. How to use \({\mathcal H}\Phi\)
  • 2.1. Prerequisite
  • 2.2. Installation
  • 2.3. Directory structure
  • 2.4. Basic usage
    • 2.4.1. Standard mode
    • 2.4.2. Expert mode
    • 2.4.3. Creating input files for Expert mode
    • 2.4.4. Setting the process number for MPI/hybrid parallelization
    • 2.4.5. Printing version ID
• 3. Tutorial
  • 3.1. Quick guide to Standard mode
    • 3.1.1. Heisenberg model
    • 3.1.2. Other tutorials
  • 3.2. Quick guide to Expert mode
    • 3.2.1. File list for input files
    • 3.2.2. Files for basic parameters
    • 3.2.3. Files for constructing Hamiltonian
    • 3.2.4. Setting output components
    • 3.2.5. Running
  • 3.3. Fourier transformation of correlation functions
• 4. File specification
  • 4.1. Input files for Standard mode
    • 4.1.1. Parameters for the type of calculation
    • 4.1.2. Parameters for the lattice
    • 4.1.3. Parameters for conserved quantities
    • 4.1.4. Parameters for the Hamiltonian
    • 4.1.5. Parameters for the numerical condition
    • 4.1.6. Parameters for the dynamical Green’s function
    • 4.1.7. Parameters for time-evolution
  • 4.2. Input files for Expert mode
    • 4.2.1. List file for the input files
    • 4.2.2. CalcMod file
    • 4.2.3. ModPara file
    • 4.2.4. LocSpin file
    • 4.2.5. Trans file
    • 4.2.6. InterAll file
    • 4.2.7. CoulombIntra file
    • 4.2.8. CoulombInter file
    • 4.2.9. Hund file
    • 4.2.10. PairHop file
    • 4.2.11. Exchange file
    • 4.2.12. Ising file
    • 4.2.13. PairLift file
    • 4.2.14. OneBodyG file
    • 4.2.15. TwoBodyG file
    • 4.2.16. SingleExcitation file
    • 4.2.17. PairExcitation file
    • 4.2.18. SpectrumVec File
    • 4.2.19. OneBodyTE File
    • 4.2.20. TwoBodyTE File
  • 4.3. Output files
    • 4.3.1. CHECK_Chemi.dat
    • 4.3.2. CHECK_InterAll.dat
    • 4.3.3. CHECK_CoulombIntra.dat
    • 4.3.4. CHECK_Hund.dat
    • 4.3.5. CHECK_INTER_U.dat
    • 4.3.6. CHECK_Memory.dat
    • 4.3.7. WarningOnTransfer.dat
    • 4.3.8. CalcTimer.dat
    • 4.3.9. TimeKeeper.dat
    • 4.3.10. sz_TimeKeeper.dat
    • 4.3.11. Time_CG_EigenVector.dat
    • 4.3.12. energy.dat
    • 4.3.13. Lanczos_Step.dat
    • 4.3.14. Time_TPQ_Step.dat
    • 4.3.15. Norm_rand.dat
    • 4.3.16. SS_rand.dat
    • 4.3.17. Flct_rand.dat
    • 4.3.18. Time_TE_Step.dat
    • 4.3.19. Norm.dat
    • 4.3.20. SS.dat
    • 4.3.21. Flct.dat
    • 4.3.22. Eigenvalue.dat
    • 4.3.23. phys.dat
    • 4.3.24. ham.dat
    • 4.3.25. cisajs.dat
    • 4.3.26. cisajscktalt.dat
    • 4.3.27. eigenvec.dat
    • 4.3.28. tmpvec.dat
    • 4.3.29. DynamicalGreen.dat
    • 4.3.30. recalcvec.dat
    • 4.3.31. TMcomponents.dat
    • 4.3.32. eigenvec.dat
    • 4.3.33. residual.dat
  • 4.4. Error messages
• 5. Algorithm
  • 5.1. Lanczos method
    • 5.1.1. Details of Lanczos method
    • 5.1.2. Inverse iteration method
    • 5.1.3. Details of implementation
  • 5.2. Full Diagonalization method
    • 5.2.1. Overview
    • 5.2.2. Finite-temperature calculations
  • 5.3. Finite-temperature calculations by the TPQ method
    • 5.3.1. Details of implementation
  • 5.4. Dynamical Green’s function
  • 5.5. Real time evolution method
  • 5.6. Bogoliubov representation
• 6. Acknowledgement
• 7. HPhi/mVMC Fourier-Transformation utility
  • 7.1. Overview
    • 7.1.1. Prerequisite
    • 7.1.2. Supported quantities
  • 7.2. Tutorial
    • 7.2.1. Run HPhi/vmc.out
    • 7.2.2. Fourier transformation of correlation functions
    • 7.2.3. Display correlation functions
  • 7.3. File format
    • 7.3.1. Geometry
    • 7.3.2. One- and Two-body correlation function in the site representation
    • 7.3.3. Correlation functions on the k path
    • 7.3.4. gnuplot script
    • 7.3.5. FermiSurfer file to display the isosurface of the momentum distribution
  • 7.4. Behavior of greenr2k utility
    • 7.4.1. HPhi-Lanczos
    • 7.4.2. HPhi-TPQ
    • 7.4.3. HPhi-Full diagonalization and LOBCG
    • 7.4.4. mVMC
  • 7.5. Contact
• 8. Downfolding with Wannier functions
  • 8.1. Overview
    • 8.1.1. Prerequisite
  • 8.2. Tutorial
    • 8.2.1. SCF calculation of charge density
    • 8.2.2. (Optional) Band structure
    • 8.2.3. Kohn-Sham orbitals for Wannier
    • 8.2.4. Wannier function, dielectric function, effective interaction
    • 8.2.5. Quantum lattice mode for HPhi/mVMC
  • 8.3. Input parameters for Standard mode
  • 8.4. File format
    • 8.4.1. Geometry
    • 8.4.2. Hopping, Coulomb, exchange integrals, charge densities
  • 8.5. Contact