FORTRAN SOFTWARE CATALOG

Repository owner: atomic-solvers

featom

Radial Schroedinger and Dirac equations solved with high-order finite elements.

Repository · Pinned source (87872a3266ce) · Try in playground · Checked package example

GAMS classifications

About this package

Category
Quantum mechanics
License
MIT

Topics: atomic-structure, atomic-structures, dft, dirac-equation, eigenvalue-problems, finite-element-methods, finite-elements, hartree-fock, quantum-mechanics, schroedinger-equation

Package dependencies

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Required by this build

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Build record verified 2026-10-28.

Used by (0 selected packages)

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Reviewed procedures

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total_energy (nonrelativistic Coulomb branch)

Module: schroed_dirac_solver

I1b

I1b: verified

Derivatives / callbacks: not applicable

Radial one-dimensional boundary-value eigenproblem solved by finite elements. The demo checks the six n<=3 hydrogen Coulomb energies; no claim of validating the relativistic or self-consistent DFT paths. Dedicated I1b driver checks 12 nonrelativistic Coulomb energies for Z=1,2 and n<=3, including angular degeneracies, against -Z^2/(2*n^2) Hartree. First-six returned wavefunctions are checked only for finiteness. Dirac/DFT branches, wavefunction normalization and full-spectrum accuracy are not verified.

Pinned source: src/schroed_dirac_solver.f90

Author examples/tests: test/test_coulomb_schroed.f90

Load checked GAMS driver: gams-featom-coulomb-spectrum