FORTRAN SOFTWARE CATALOG

Repository owner: libMBD (libmbd)

libmbd

Many-body dispersion energies and gradients; checked argon-dimer example.

Repository · Pinned source (77d7ab424d21) · Try in playground · Checked package example

GAMS classifications

About this package

Category
Quantum mechanics
License
MPL-2.0

Topics: dispersion, gradients, interaction-energy, many-body, quantum-chemistry

Classification scope and review notes

The serial Fortran library and Fortran-written C interface are selected from the upstream CMake target and linked with pinned OpenBLAS. MPI/ScaLAPACK and ELSI are disabled. An audited version module uses an explicitly identified 0.0.0 plus pinned-commit suffix for the Git archive, rather than claiming a release version. The checked main adapts the author's argon-dimer tests at four angstrom separation, verifies dispersion energy and gradient norm against upstream reference values, checks finite results and equal/opposite gradients, and checks library exceptions. D4 covers the Hamiltonian diagonalization used by the many-body dispersion calculation; Z denotes the domain-specific physical model, not a general-purpose eigensolver interface. Other molecules, periodic systems, distributed runs and all available models are outside this consumer verification scope. MPL-2.0 notices are retained.

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 2026-10-30.

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.

mbd_calc_t%evaluate_vdw_method / get_mbd_hamiltonian_energy_real

Module: mbd / mbd_hamiltonian

D4

D4: verified

Derivatives / callbacks: not applicable

The serial Fortran library and Fortran-written C interface are selected from the upstream CMake target and linked with pinned OpenBLAS. MPI/ScaLAPACK and ELSI are disabled. An audited version module uses an explicitly identified 0.0.0 plus pinned-commit suffix for the Git archive, rather than claiming a release version. The checked main adapts the author's argon-dimer tests at four angstrom separation, verifies dispersion energy and gradient norm against upstream reference values, checks finite results and equal/opposite gradients, and checks library exceptions. D4 covers the Hamiltonian diagonalization used by the many-body dispersion calculation; Z denotes the domain-specific physical model, not a general-purpose eigensolver interface. Other molecules, periodic systems, distributed runs and all available models are outside this consumer verification scope. MPL-2.0 notices are retained.

Pinned source: src/mbd.F90 · src/mbd_hamiltonian.F90 · src/mbd_matrix.F90

Author examples/tests: tests/mbd_api_tests.F90

Load checked GAMS driver: gams-libmbd-dimer-spectrum