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Print final MBIS shell populations and widths #3102

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Print final MBIS shell populations and widths #3102

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Print final MBIS shell populations and widths
kzinovjev Dec 9, 2023
514dc7c
Merge branch 'master' into print-mbis-shells
kzinovjev May 10, 2024
fc7d368
Merge branch 'master' into print-mbis-shells
kzinovjev Jun 11, 2024
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11 changes: 11 additions & 0 deletions psi4/src/psi4/libmints/oeprop.cc
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Expand Up @@ -2027,6 +2027,17 @@ std::tuple<SharedMatrix, SharedMatrix, SharedMatrix, SharedMatrix> PopulationAna

if (!is_converged) throw ConvergenceError<int>("MBIS", max_iter, conv, delta_rho_max_0, __FILE__, __LINE__);

// Final population and width
if (print_output && debug >= 1) {
for (int atom = 0; atom < num_atoms; atom++) {
for (int m = 0; m < mA[atom]; m++) {
outfile->Printf(" FINAL ATOM %d, SHELL %d, POP %8.5f, WIDTH %8.5f\n", atom + 1, m + 1, Nai[atom][m],
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Would it be helpful to also print out the angular momentum of the shell (L)?

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Hi @andyj10224, in MBIS the shells are just Slater functions, so they are spherically symmetric (L=0).

Sai[atom][m]);
}
}
outfile->Printf("\n");
}

// => Post-Processing <= //

// Atomic density, as defined in Equation 5 of Verstraelen et al.
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