Quantum Package

Introduction

  • Installation
  • Selected Configuration Interaction

User's guide

  • Quick-start guide
  • Interfaces
  • Excited states
  • Natural orbitals
  • Printing the near-FCI wave function
  • Working with external plugins
  • Index of commands
  • Index of programs
    • cis
    • cisd
    • diagonalize_h
    • fci
    • fcidump
    • four_idx_transform
    • ks_scf
    • molden
    • print_ci_vectors
    • print_e_conv
    • print_wf
    • pt2
    • rotate_mos
    • rs_ks_scf
    • save_natorb
    • save_one_e_dm
    • save_ortho_mos
    • scf
    • sort_by_fock_energies
    • swap_mos
    • test
    • write_integrals_erf

Programmer's guide

  • Programming in the Quantum Package
  • EZFIO
  • Developing plugins
  • Tutorial for creating a plugin
  • Tuto I: One- and two-e integrals (20 minutes)
  • Developping new functionals for KS or RS-DFT
  • Index for programmers

Appendix

  • Benchmarks
  • License
  • Contributors
  • References
Quantum Package
  • Index of commands
  • print_ci_vectors
  • View page source

print_ci_vectors

Print the ground state wave function stored in the EZFIO directory in the intermediate normalization.

It also prints a lot of information regarding the excitation operators from the reference determinant ! and a first-order perturbative analysis of the wave function.

If the wave function strongly deviates from the first-order analysis, something funny is going on :)

Needs:

  • read_wf

Calls:

  • routine()

Touches:

  • read_wf

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© Copyright 2019, A. Scemama, E. Giner.

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