Electron density on grid points by FCI #2687
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I need to calculate the electron density on grid points after solving the FCI for a simple H2 system. Based on the issue #1334, I have tried to make the density matrix on AO basis although I face with an error since the FCI make_rdm1 function does not have ao_repr attribute and computes the density in MO basis: Run Hartree-Fock calculationmf = mol.RHF().run() fcisolver = fci.FCI(mol, mf.mo_coeff) #Calculate Rho on grids Moreover I couldn't find how the https://github.com/pyscf/pyscf/blob/master/examples/fci/14-density_matrix.py |
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Replies: 3 comments
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As a temporary solution, do not call fcisolver.make_rdm1 with |
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What would be an analogous way to compute dm2 for the same case in AO basis? |
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As a temporary solution, do not call fcisolver.make_rdm1 with
ao_repr=True. Then transform the FCI density matrix with the MO coefficientsmf.mo_coeff