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eminus 3.0.1 documentation

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eminus 3.0.1 documentation

Contents

Home
1. Overview
2. Installation
3. Theory
4. Examples
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5. Modules
Toggle navigation of 5. Modules
- 5.1. eminus
  Toggle navigation of 5.1. eminus
  - 5.1.1. demo
- 5.2. atoms
  Toggle navigation of 5.2. atoms
  - 5.2.1. atoms.Atoms
- 5.3. band_minimizer
  Toggle navigation of 5.3. band_minimizer
- 5.4. cell
  Toggle navigation of 5.4. cell
  - 5.4.1. cell.Cell
- 5.5. config
  Toggle navigation of 5.5. config
  - 5.5.1. config.ConfigClass
- 5.6. data
- 5.7. dft
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- 5.8. domains
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- 5.9. energies
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- 5.10. gga
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- 5.11. gth
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- 5.12. kpoints
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- 5.13. localizer
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- 5.14. logger
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- 5.15. minimizer
  Toggle navigation of 5.15. minimizer
- 5.16. occupations
  Toggle navigation of 5.16. occupations
  - 5.16.1. occupations.Occupations
- 5.17. operators
  Toggle navigation of 5.17. operators
- 5.18. orbitals
  Toggle navigation of 5.18. orbitals
- 5.19. potentials
  Toggle navigation of 5.19. potentials
- 5.20. scf
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- 5.21. tools
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- 5.22. units
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- 5.23. utils
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- 5.24. version
  Toggle navigation of 5.24. version
  - 5.24.1. version.info
- 5.25. io
  Toggle navigation of 5.25. io
  - 5.25.1. io.read
  - 5.25.2. io.write
- 5.26. io.cube
  Toggle navigation of 5.26. io.cube
  - 5.26.1. io.cube.read_cube
  - 5.26.2. io.cube.write_cube
- 5.27. io.gth
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  - 5.27.1. io.gth.mock_gth
  - 5.27.2. io.gth.read_gth
- 5.28. io.json
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  - 5.28.1. io.json.read_json
  - 5.28.2. io.json.write_json
- 5.29. io.pdb
  Toggle navigation of 5.29. io.pdb
  - 5.29.1. io.pdb.create_pdb_str
  - 5.29.2. io.pdb.write_pdb
- 5.30. io.poscar
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  - 5.30.1. io.poscar.read_poscar
  - 5.30.2. io.poscar.write_poscar
- 5.31. io.traj
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  - 5.31.1. io.traj.read_traj
  - 5.31.2. io.traj.write_traj
- 5.32. io.xyz
  Toggle navigation of 5.32. io.xyz
  - 5.32.1. io.xyz.read_xyz
  - 5.32.2. io.xyz.write_xyz
- 5.33. xc
- 5.34. xc.gga_c_chachiyo
  Toggle navigation of 5.34. xc.gga_c_chachiyo
  - 5.34.1. xc.gga_c_chachiyo.gga_c_chachiyo
  - 5.34.2. xc.gga_c_chachiyo.gga_c_chachiyo_spin
- 5.35. xc.gga_c_pbe
  Toggle navigation of 5.35. xc.gga_c_pbe
  - 5.35.1. xc.gga_c_pbe.gga_c_pbe
  - 5.35.2. xc.gga_c_pbe.gga_c_pbe_spin
- 5.36. xc.gga_c_pbe_sol
  Toggle navigation of 5.36. xc.gga_c_pbe_sol
  - 5.36.1. xc.gga_c_pbe_sol.gga_c_pbe_sol
  - 5.36.2. xc.gga_c_pbe_sol.gga_c_pbe_sol_spin
- 5.37. xc.gga_x_chachiyo
  Toggle navigation of 5.37. xc.gga_x_chachiyo
  - 5.37.1. xc.gga_x_chachiyo.gga_x_chachiyo
  - 5.37.2. xc.gga_x_chachiyo.gga_x_chachiyo_spin
- 5.38. xc.gga_x_pbe
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- 5.39. xc.gga_x_pbe_sol
  Toggle navigation of 5.39. xc.gga_x_pbe_sol
  - 5.39.1. xc.gga_x_pbe_sol.gga_x_pbe_sol
  - 5.39.2. xc.gga_x_pbe_sol.gga_x_pbe_sol_spin
- 5.40. xc.lda_c_chachiyo
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- 5.41. xc.lda_c_chachiyo_mod
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- 5.42. xc.lda_c_pw
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  - 5.42.1. xc.lda_c_pw.lda_c_pw
  - 5.42.2. xc.lda_c_pw.lda_c_pw_spin
- 5.43. xc.lda_c_pw_mod
  Toggle navigation of 5.43. xc.lda_c_pw_mod
  - 5.43.1. xc.lda_c_pw_mod.lda_c_pw_mod
  - 5.43.2. xc.lda_c_pw_mod.lda_c_pw_mod_spin
- 5.44. xc.lda_c_vwn
  Toggle navigation of 5.44. xc.lda_c_vwn
  - 5.44.1. xc.lda_c_vwn.lda_c_vwn
  - 5.44.2. xc.lda_c_vwn.lda_c_vwn_spin
- 5.45. xc.lda_x
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  - 5.45.1. xc.lda_x.lda_x
  - 5.45.2. xc.lda_x.lda_x_spin
- 5.46. xc.lda_xc_gdsmfb
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- 5.47. xc.utils
  Toggle navigation of 5.47. xc.utils
- 5.48. extras
- 5.49. extras.dispersion
  Toggle navigation of 5.49. extras.dispersion
  - 5.49.1. extras.dispersion.get_Edisp
- 5.50. extras.fods
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- 5.51. extras.hdf5
  Toggle navigation of 5.51. extras.hdf5
  - 5.51.1. extras.hdf5.read_hdf5
  - 5.51.2. extras.hdf5.write_hdf5
- 5.52. extras.libxc
  Toggle navigation of 5.52. extras.libxc
  - 5.52.1. extras.libxc.libxc_functional
  - 5.52.2. extras.libxc.pyscf_functional
- 5.53. extras.symmetry
  Toggle navigation of 5.53. extras.symmetry
  - 5.53.1. extras.symmetry.symmetrize
- 5.54. extras.torch
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- 5.55. extras.viewer
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- 5.56. psp
- 5.57. psp.pade
- 5.58. psp.pbe
6. Citation
7. Changelog
8. License
9. Nomenclature
10. Further information

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5.2. atoms¶

Atoms class definition.

Classes

Atoms object that holds all system and cell parameters.

5.2.1. atoms.Atoms

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