FORTRAN SOFTWARE CATALOG

Repository owner: Ondřej Čertík (certik)

dftatom

Radial Schrodinger, Dirac and Poisson solvers for atomic calculations.

Repository · Pinned source (e49b3042de6e) · Try in playground · Checked package example

GAMS classifications

About this package

Category
Differential equations
License
MIT

Topics: atomic-physics, dirac-equation, poisson-equation, schrodinger-equation, shooting-method

Classification scope and review notes

Unmodified Fortran library sources selected from the upstream native makefile and wrapped for FPM. The checked example adapts the upstream hydrogen test to Z=1 and computes all six (n,l) states through n=3 on an exponential radial mesh. It requires solver convergence, finite energies and agreement with the analytical nonrelativistic energies -1/(2*n**2) within 1e-7 Hartree. Relativistic Dirac, Poisson and self-consistent density-functional calculations are present in the library but not exercised by this example. C/Python bindings and optional extra integration/interpolation/LAPACK sources are outside the selected native source set.

Package dependencies

Resolved GitHub repositories used by the verified playground build, combining direct and indirect dependencies. This list does not describe internal module dependencies or native system libraries.

Required by this build

No additional GitHub package dependencies were recorded for this verified build.

Build record verified 2026-10-29.

Used by (0 selected packages)

No other selected build records this repository as a dependency. This is not a measure of usage outside the catalog.

Reviewed procedures

These mappings have pinned source evidence. A checked package example may exercise only some of them; source review is not a numerical benchmark.

solve_radial_eigenproblem

Module: dftatom / reigen

I1

I1: verified

Derivatives / callbacks: not applicable

Unmodified Fortran library sources selected from the upstream native makefile and wrapped for FPM. The checked example adapts the upstream hydrogen test to Z=1 and computes all six (n,l) states through n=3 on an exponential radial mesh. It requires solver convergence, finite energies and agreement with the analytical nonrelativistic energies -1/(2*n**2) within 1e-7 Hartree. Relativistic Dirac, Poisson and self-consistent density-functional calculations are present in the library but not exercised by this example. C/Python bindings and optional extra integration/interpolation/LAPACK sources are outside the selected native source set.

Pinned source: src/reigen.f90 · src/rschroed.f90

Author examples/tests: tests/hydrogen/hydrogen.f90

Load checked GAMS driver: gams-dftatom-hydrogen-reference