The difference of MO-coeff matrix in kHF exceed 10^-4 between different calculations #2634
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Hello all developers of Pyscf This is my input file import pyscf.pbc.tools.pyscf_ase as pyscf_ase c = bulk('C', 'diamond', a=3.5668) cell = pbcgto.Cell() cell.basis = 'gth-dzv' kpts = cell.make_kpts([1,2,1], scaled_center=[0., 0., 0.]) mypt = mp.KMP2(kmf) |
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Replies: 3 comments
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There is probably a degenerate set of MOs. If MOs are degenerate, then any linear combination is also a set of canonical MOs. So the mo_coeff matrix will be different, as will the ERIs, but the observables (such as the energy) will be the same. |
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Thank you for your wise and fast answer, I will try with different materials |
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a sanity check would be to run this without threading (typically |
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There is probably a degenerate set of MOs. If MOs are degenerate, then any linear combination is also a set of canonical MOs. So the mo_coeff matrix will be different, as will the ERIs, but the observables (such as the energy) will be the same.