Implemented PBC for Gamma point (real wavefunction)#85

Merged

sunqm merged 11 commits intopyscf:masterfrom kousuke-nakano:master

Dec 6, 2024

+29-9

Commits on Sep 19, 2024

Implemented ECPs
kousuke-nakano
committed

Commits on Nov 12, 2024

Implemented the ECP part and added several missing factors in the TREXIO interface.
kousuke-nakano
committed
make mol.atom_charge(i) a list also for an atom.
kousuke-nakano
committed

Commits on Nov 13, 2024

Commits on Nov 14, 2024

Merge branch 'master' into master
kousuke-nakano
authored

Commits on Nov 16, 2024

Merge branch 'pyscf:master' into master
kousuke-nakano
authored

Commits on Nov 18, 2024

Implemented PBC for Gamma point (real wavefunction).
kousuke-nakano
committed

Commits on Dec 1, 2024

mol.a is replaced with mol.lattice_vectors() in pyscf/tools/trexio.py
kousuke-nakano
committed

Commits on Dec 6, 2024

Remove the unreachable error handling code
sunqm
authored