pyscf.pbc.eph package

Submodules

pyscf.pbc.eph.eph_fd module

pyscf.pbc.eph.eph_fd.copy_mf(mf, cell)

pyscf.pbc.eph.eph_fd.gen_cells(cell, disp)

From the given cell, generate 3N cells with a shift on + displacement(cell_a) and - displacement(cell_s) on each Cartesian coordinates

pyscf.pbc.eph.eph_fd.get_vmat(mf, mfset, disp)

pyscf.pbc.eph.eph_fd.kernel(mf, disp=0.0001, mo_rep=False)

pyscf.pbc.eph.eph_fd.run_hess(mfset, disp)

pyscf.pbc.eph.eph_fd.run_mfs(mf, cells_a, cells_b)

perform a set of calculations on given two sets of cell

Module contents