Skip to content
Merged
Show file tree
Hide file tree
Changes from all commits
Commits
File filter

Filter by extension

Filter by extension

Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
14 changes: 14 additions & 0 deletions tools/README.md
Original file line number Diff line number Diff line change
@@ -0,0 +1,14 @@
SIAB: codes to generate numerical atomic orbitals.
molden: generate molden style file for Multiwfn analysis.

plot-tools: band structure, dos and pdos, dipole and adsorption.
rt-tddft-tools: tools for real-time tddft.
average_pot: python script used to calculate and plot the average electrostatic potential.
stm: generate figures related to Scanning tunneling microscope technique.

generate_orbital.sh: script used to generate numerical atomic orbitals (NAO).
opt_abfs_bash: related to generating NAO basis set.
opt_lcao_bash: related to generating NAO basis set.
opt_orb_pytorch: related to generating NAO basis set.
opt_orb_pytorch_dpsi: related to generating NAO basis set.
qo: generate quasiatomic orbital (qo).
345 changes: 0 additions & 345 deletions tools/SIAB/SimulatedAnnealing/backup_old_version/1_Source/ChangeLog

This file was deleted.

Loading
Loading