pyscf.pbc.eph package¶
Submodules¶
pyscf.pbc.eph.eph_fd module¶
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pyscf.pbc.eph.eph_fd.copy_mf(mf, cell)¶
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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
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pyscf.pbc.eph.eph_fd.get_vmat(mf, mfset, disp)¶
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pyscf.pbc.eph.eph_fd.kernel(mf, disp=1e-05, mo_rep=False)¶
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pyscf.pbc.eph.eph_fd.run_hess(mfset, disp)¶
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pyscf.pbc.eph.eph_fd.run_mfs(mf, cells_a, cells_b)¶ perform a set of calculations on given two sets of cell