Commits · main · Ricard Rodríguez / Study of the electronic structure for the molecular H2+ ion · GitLab

Nov 24, 2025
- Update README · aecf18a4
  Ricard Rodríguez authored Nov 25, 2025
  
  aecf18a4
- Add plot_prob_density.py · dd37d665
  Ricard Rodríguez authored Nov 25, 2025
  
  dd37d665
- Add necessary input files for h2plus_energy_sto_ng · 72bb8a11
  Ricard Rodríguez authored Nov 25, 2025
  
  72bb8a11
- Update minor details in plots · b3c74f1d
  Ricard Rodríguez authored Nov 24, 2025
  
  b3c74f1d
- Add h2plus_energy_sto_ng · 346672a1
  Ricard Rodríguez authored Nov 24, 2025
  346672a1
- h2plus_energy: Add GS and FES energy prints to stdout · 481cb6a7
  Ricard Rodríguez authored Nov 24, 2025
  
  481cb6a7
Nov 23, 2025
- Add plot_prob_density.py · ffa50401
  Ricard Rodríguez authored Nov 24, 2025
  ffa50401
- Implement computation of the density probability and molecular orbitals · a3c3196c
  Ricard Rodríguez authored Nov 24, 2025
  a3c3196c
- Implement the computation of PES for the GS and the FES · d854ea6b
  Ricard Rodríguez authored Nov 23, 2025
  d854ea6b
- Implement computation of minimal energy for the GS and the FES · 036fa69f
  Ricard Rodríguez authored Nov 23, 2025
  036fa69f
- Add README · 2b7e27ce
  Ricard Rodríguez authored Nov 23, 2025
  
  2b7e27ce
- Add LICENSE · c5d4f621
  Ricard Rodríguez authored Nov 23, 2025
  c5d4f621
- Add the mplstyle used in the plots · ddddc175
  Ricard Rodríguez authored Nov 23, 2025
  ddddc175
- Add plot_energy_r_k_heatmap.py · 62988f5e
  Ricard Rodríguez authored Nov 23, 2025
  62988f5e
- Update 'h2plus_energy' references and output file names. · d0818f30
  Ricard Rodríguez authored Nov 23, 2025
  
  d0818f30
- Fix Makefile · a1c8aa2a
  Ricard Rodríguez authored Nov 23, 2025
  a1c8aa2a
Nov 22, 2025
- Rename 'energy_h2plus_molecular_ion' to 'h2plus_energy' · 1ba72d13
  Ricard Rodríguez authored Nov 22, 2025
  
  1ba72d13
- Fix: Properly generate r values in H2+ energy computation loop · fc07c7b7
  Ricard Rodríguez authored Nov 22, 2025
  
  fc07c7b7
Nov 18, 2025
- Implement the computation of the GS and FES energies for a range of k and r · bbb0ae1a
  Ricard Rodríguez authored Nov 18, 2025
  bbb0ae1a
- Implement GS and FES energy computation given k and r · e9d927ad
  Ricard Rodríguez authored Nov 18, 2025
  e9d927ad
- Add Makefile · 3c141830
  Ricard Rodríguez authored Nov 18, 2025
  
  3c141830
- hamiltonian: Use overlap_matrix_ab instead of adding input argument · 972047f7
  Ricard Rodríguez authored Nov 18, 2025
  972047f7
- Fix: Variable and function declaration · 0c166a5c
  Ricard Rodríguez authored Nov 18, 2025
  0c166a5c
- Implement energy computation for the ground state and the first excited state · 5b506913
  Ricard Rodríguez authored Nov 18, 2025
  5b506913
- Initial commit · 323ded1c
  Ricard Rodríguez authored Nov 18, 2025
  
  323ded1c