FORTRAN SOFTWARE CATALOG

Repository owner: Filippo Lipparini (filippolipparini)

ddpcm

Continuum solvation by domain decomposition; formaldehyde energy and forces checked against author references.

Repository · Pinned source (36f22feb86c8) · Try in playground · Checked package example

GAMS classifications

About this package

Category
Quantum mechanics
License
LGPL-3.0-or-later

Topics: continuum-solvation, cosmo, domain-decomposition, electrostatics, molecular-forces

Classification scope and review notes

The pinned ddCOSMO library and original fixed-form Lebedev quadrature source are wrapped for FPM with extension-based source form and legacy external interfaces. OpenMP directives are inactive in this serial profile and OpenBLAS supplies dense linear algebra. The checked consumer adapts the author main and formaldehyde input, embedding its four-atom coordinates, radii, charges and solver settings. It compares solvation energy and all force components against the author reference output, requires finite values and checks zero net force. Full-sized dummy arrays replace the unused one-element placeholders in the example while leaving library numerical routines unchanged. D2 identifies the Jacobi/DIIS linear-system solution used by cosmo; Z denotes the physical solvation model. Other molecules, solvent parameters, quantum densities and parallel performance are outside this verification scope. LGPL notices and author reference requests remain in the source tree.

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.

cosmo / jacobi_diis

Module: ddcosmo / external cosmo

D2

D2: source-supported

Derivatives / callbacks: not applicable

The pinned ddCOSMO library and original fixed-form Lebedev quadrature source are wrapped for FPM with extension-based source form and legacy external interfaces. OpenMP directives are inactive in this serial profile and OpenBLAS supplies dense linear algebra. The checked consumer adapts the author main and formaldehyde input, embedding its four-atom coordinates, radii, charges and solver settings. It compares solvation energy and all force components against the author reference output, requires finite values and checks zero net force. Full-sized dummy arrays replace the unused one-element placeholders in the example while leaving library numerical routines unchanged. D2 identifies the Jacobi/DIIS linear-system solution used by cosmo; Z denotes the physical solvation model. Other molecules, solvent parameters, quantum densities and parallel performance are outside this verification scope. LGPL notices and author reference requests remain in the source tree.

Pinned source: cosmo.f90 · jacobi_diis.f90 · ddcosmo.f90

Author examples/tests: main.f90 · tests/formaldehyde.txt · tests/formaldehyde.log