Quantum Package

master

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
test
Edit on GitHub

test

Needs:

mo_one_e_integrals

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© Copyright 2019, A. Scemama, E. Giner. Revision de288449.

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