Source Files

Main program for metalquicha quantum chemistry calculations

this file contains the modules and routines to open and read a GAMESS formatted basis set file

This file contains basis set reader routines for basis sets

Utilities for handling basis set names and files

Calculation type constants for quantum chemistry calculations

Centralized default values for calculation parameters

External calculation interface for geometry optimization, AIMD, and Monte Carlo

Calculation keyword types for structured configuration

Data structures for cartesian contracted Gaussian type orbitals (CGTOs)

Command line argument parsing for metalquicha

Combinatorial mathematics utilities for fragment generation

Adapter module to convert mqc_config_t to internal driver structures This module provides a bridge between the .mqc file format and the driver backend

Parser for MQC section-based input files (.mqc format)

Basic section parsers for MQC config files Handles: schema, model, driver, scf, xtb, system sections

Calculation settings section parsers for MQC config files Handles: hessian, aimd, fragmentation sections

Fragments and connectivity section parsers for MQC config files Handles: fragments, connectivity sections and their generic helpers

Molecules section parser for MQC config files Handles: molecules section with multiple molecule blocks

Structure and geometry section parsers for MQC config files Handles: structure, geometry sections and their generic helpers

Main calculation driver module for metalquicha

Periodic table data and element utilities

Error handling module for metalquicha Provides a unified error type to replace stat/errmsg pairs Enhanced with stack trace support for better debugging

Finite difference utilities for numerical derivatives

Fragment generation and manipulation utilities

Hash-based lookup table for fast fragment index retrieval

Geometry data structure for molecular systems

Generalized Many-Body Expansion (GMBE) fragment distribution module

GMBE (Generalized Many-Body Expansion) utilities for overlapping fragments

IO helper utilities for file naming and string operations Provides utilities for output filename management and string parsing

JSON output utilities for multi-molecule calculations

Unified JSON output data container Centralizes all data needed for JSON output from any calculation type

Centralized JSON output writer Single entry point for all JSON output in metalquicha

Libcint Fortran interface module

ASCII art logo display for metalquicha

Many-Body Expansion abstract base type and concrete implementations

Many-Body Expansion (MBE) calculation module

Many-Body Expansion (MBE) calculation module

Abstract base module for quantum chemistry method implementations

Unified configuration type for quantum chemistry method creation

Density Functional Theory (DFT) method implementation for metalquicha

Factory for creating quantum chemistry method instances

Hartree-Fock method implementation for metalquicha

Multi-Configurational Self-Consistent Field (MCSCF) method implementation

Method type constants for quantum chemistry methods

Extended Tight-Binding (xTB) quantum chemistry method implementation

MPI communicators container for the application

contains MPI tags used in the MQC parallel implementation

Physical constants and unit conversion factors

This file contains all routines and types to represent a “physical” fragment or molecule i.e., with atomic coordinates, element types, electronic properties, etc.

Program limits and default parameter, publics

Resources container for calculation methods

Quantum chemistry calculation result containers

Thermochemistry calculations using the Rigid Rotor Harmonic Oscillator (RRHO) approximation

Vibrational frequency analysis from Hessian matrix

XYZ molecular geometry file reader