Native implementation · OpenQP 1.2.1

Fortran
Core Reference.

A source-level map of OpenQP's electronic-structure engine: basis and integral infrastructure, SCF and correlation, mixed-reference spin-flip methods, analytic derivatives, properties, dynamics, and interoperability.

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135Fortran source files indexed

136Modules documented

main@740611dSource revision represented

How the core fits together

The native layer moves from language bindings and molecular data through numerical kernels and electronic-structure models to derivatives, properties, and molecular dynamics.

InterfacesC/Python interop and calculation entry points

FoundationStructures, basis sets, grids, integrals, and linear algebra

Electronic statesHF, DFT, MP2, TDHF, SF, and MRSF models

ResponseGradients, Hessians, Z-vectors, and state overlaps

WorkflowsProperties, SOC, QM/MM, and nonadiabatic dynamics

Explore by capability

Start with the conceptual area you need, then follow each module's calls, types, variables, and linked source listing.

SCF, DFT, and correlation

Self-consistent-field orchestration, energy evaluation, exchange-correlation infrastructure, MP2, and implicit solvent.

scf hf_energy_mod dft mp2_lib solvent_pcm

Excited and spin-flip states

TDHF/TDA building blocks and the spin-flip and mixed-reference spin-flip energy workflows central to OpenQP.

tdhf_lib tdhf_sf_lib tdhf_mrsf_lib tdhf_sf_energy_mod tdhf_mrsf_energy_mod

Derivatives and response

Analytic gradients and Hessians, response equations, Z-vectors, vibrational intensities, and overlap machinery.

hf_gradient_mod hf_hessian_mod tdhf_mrsf_gradient_mod tdhf_mrsf_z_vector_mod tdhf_sf_gradient_mod vibrational_intensities_mod

Dynamics and molecular properties

Nonadiabatic dynamics, spin-orbit coupling, QM/MM embedding, NMR shielding, and population analysis.

namd_mod soc_mrsf_mod qmmm_mod nmr_shielding_mod nmr_giao_shielding_mod population_analysis

Basis sets and integral engines

Basis-set APIs, one- and two-electron integrals, Rys quadrature, ECP support, and external integral backends.

basis_api basis_tools int1 int2_compute rys mod_1e_primitives

Runtime and interoperability

Language bindings, core types, logging, parallel execution, numerical solvers, and linear-algebra wrappers.

c_interop types parallel oqp_linalg nlopt logger

Choose the right view

This is an implementation reference. For calculation setup and scientific workflows, use the manual and tutorials alongside it.

Module index →Best for API discovery. Browse documented modules, their public entities, dependencies, and source links. Source-file index →Best for implementation work. Open every indexed .F90 unit with cross-linked declarations. Full-text search →Find a module, procedure, type, or symbol across the complete generated reference. User manual →Installation, supported methods, input sections, keywords, examples, and operational guidance. Tutorials →Follow runnable, task-oriented examples for common ground- and excited-state calculations. Python API →Build and run calculations programmatically, inspect results, and compose higher-level workflows.

Generated from the complete Fortran tree on OpenQP main@740611d. The project source remains authoritative; this reference is intended to make its architecture and symbols easier to navigate.

FortranCore Reference.