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Add C API for GauXC
- provide C enums - add atom and molecule types - add basis set and shell definitions - add molecule grid and runtime environment - add load balancer to C API - add molecular weights for C API - add functional class wrapping ExchCXX - add xc integrator and matrix type - add references for functionals - add support for reading and writing from HDF5 in C
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Lines changed: 4008 additions & 55 deletions

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‎CMakeLists.txt‎

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# GauXC Options
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option( GAUXC_ENABLE_C "Enable C API" ON )
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option( GAUXC_ENABLE_HOST "Enable Host Integrator" ON )
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option( GAUXC_ENABLE_CUDA "Enable CUDA Bindings" OFF )
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option( GAUXC_ENABLE_HIP "Enable HIP Bindings" OFF )
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)
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# Default the feature variables
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set( GAUXC_HAS_C FALSE CACHE BOOL "" FORCE )
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set( GAUXC_HAS_HOST FALSE CACHE BOOL "" FORCE )
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set( GAUXC_HAS_CUDA FALSE CACHE BOOL "" FORCE )
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set( GAUXC_HAS_HIP FALSE CACHE BOOL "" FORCE )
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set( GAUXC_BLAS_IS_LP64 FALSE CACHE BOOL "" FORCE )
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mark_as_advanced( FORCE
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GAUXC_HAS_C
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GAUXC_HAS_HOST
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GAUXC_HAS_CUDA
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GAUXC_HAS_HIP

‎cmake/gauxc-config.cmake.in‎

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find_dependency( ExchCXX )
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find_dependency( IntegratorXX )
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set( GAUXC_HAS_C @GAUXC_HAS_C@ )
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set( GAUXC_HAS_HOST @GAUXC_HAS_HOST@ )
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set( GAUXC_HAS_CUDA @GAUXC_HAS_CUDA@ )
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set( GAUXC_HAS_HIP @GAUXC_HAS_HIP@ )

‎include/gauxc/atom.h‎

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/**
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* GauXC Copyright (c) 2020-2024, The Regents of the University of California,
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* through Lawrence Berkeley National Laboratory (subject to receipt of
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* any required approvals from the U.S. Dept. of Energy).
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*
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* (c) 2024-2025, Microsoft Corporation
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*
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* All rights reserved.
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*
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* See LICENSE.txt for details
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*/
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#pragma once
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#ifdef __cplusplus
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#include <cstdint>
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#include <cstdbool>
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#include <cstddef>
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#else
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#include <stdint.h>
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#include <stdbool.h>
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#include <stddef.h>
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#endif
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#ifdef __cplusplus
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extern "C" {
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namespace GauXC::C {
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#endif
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/**
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* @brief GauXC C API Atom representation.
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*/
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typedef struct GauXCAtom {
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int64_t Z; ///< Atomic number.
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double x; ///< X coordinate (Bohr).
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double y; ///< Y coordinate (Bohr).
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double z; ///< Z coordinate (Bohr).
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} GauXCAtom;
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#ifdef __cplusplus
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} // namespace GauXC::C
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} // extern "C"
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#endif

‎include/gauxc/basisset.h‎

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/**
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* GauXC Copyright (c) 2020-2024, The Regents of the University of California,
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* through Lawrence Berkeley National Laboratory (subject to receipt of
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* any required approvals from the U.S. Dept. of Energy).
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*
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* (c) 2024-2025, Microsoft Corporation
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*
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* All rights reserved.
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*
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* See LICENSE.txt for details
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*/
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#pragma once
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#ifdef __cplusplus
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#include <cstdint>
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#include <cstdbool>
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#include <cstddef>
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#else
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#include <stdint.h>
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#include <stdbool.h>
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#include <stddef.h>
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#endif
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#include <gauxc/types.h>
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#include <gauxc/status.h>
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#include <gauxc/shell.h>
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#ifdef __cplusplus
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extern "C" {
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namespace GauXC::C {
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#endif
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/**
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* @brief GauXC C API BasisSet handle.
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*/
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typedef struct GauXCBasisSet {
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GauXCHeader hdr; ///< Header for internal use.
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void* ptr; ///< Pointer to the BasisSet instance.
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} GauXCBasisSet;
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/**
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* @brief Create a new BasisSet instance.
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* @param status Status object to capture any errors.
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* @return Handle to the created BasisSet.
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*/
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extern GauXCBasisSet gauxc_basisset_new( GauXCStatus* status );
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/**
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* @brief Create a new BasisSet instance from arrays of shells.
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* @param status Status object to capture any errors.
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* @param shells Pointer to an array of GauXCShell.
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* @param nshells Number of shells in the array.
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* @param normalize Whether to normalize the basis functions.
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* @return Handle to the created BasisSet.
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*/
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extern GauXCBasisSet gauxc_basisset_new_from_shells(
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GauXCStatus* status,
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GauXCShell* shells,
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size_t nshells,
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bool normalize
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);
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/**
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* @brief Delete a BasisSet instance.
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* @param status Status object to capture any errors.
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* @param basis Handle to the BasisSet to delete.
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*/
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extern void gauxc_basisset_delete( GauXCStatus* status, GauXCBasisSet* basis );
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#ifdef __cplusplus
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} // namespace GauXC::C
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} // extern "C"
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#endif

‎include/gauxc/enums.h‎

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/**
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* GauXC Copyright (c) 2020-2024, The Regents of the University of California,
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* through Lawrence Berkeley National Laboratory (subject to receipt of
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* any required approvals from the U.S. Dept. of Energy).
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*
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* (c) 2024-2025, Microsoft Corporation
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*
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* All rights reserved.
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*
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* See LICENSE.txt for details
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*/
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#pragma once
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#ifdef __cplusplus
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extern "C" {
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namespace GauXC::C {
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#endif
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/**
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* @brief GauXC specific enums for the specification of radial quadratures
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*
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* Generally mapped to equivalent enums in IntegratorXX
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*/
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enum GauXC_RadialQuad {
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GauXC_RadialQuad_Becke, ///< Becke radial quadrature
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GauXC_RadialQuad_MuraKnowles, ///< Mura-Knowles radial quadrature
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GauXC_RadialQuad_MurrayHandyLaming, ///< Murray-Handy-Laming radial quadrature
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GauXC_RadialQuad_TreutlerAhlrichs ///< Treutler-Ahlrichs radial quadrature
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};
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/**
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* @brief Specifications of grid defaults for atomic integration
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*
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* See https://gaussian.com/integral for specification
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*/
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enum GauXC_AtomicGridSizeDefault {
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GauXC_AtomicGridSizeDefault_FineGrid, ///< Fine grid (least accurate)
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GauXC_AtomicGridSizeDefault_UltraFineGrid, ///< Ultrafine grid (appropriate accuracy)
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GauXC_AtomicGridSizeDefault_SuperFineGrid, ///< Superfine grid (most accurate)
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GauXC_AtomicGridSizeDefault_GM3, ///< Treutler-Ahlrichs GM3
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GauXC_AtomicGridSizeDefault_GM5 ///< Treutlet-Ahlrichs GM5
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};
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/**
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* @brief Specifications of atomic partitioning scheme for the
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* molecular integration
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*/
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enum GauXC_XCWeightAlg {
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GauXC_XCWeightAlg_NOTPARTITIONED, ///< Not partitioned
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GauXC_XCWeightAlg_Becke, ///< The original Becke weighting scheme
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GauXC_XCWeightAlg_SSF, ///< The Stratmann-Scuseria-Frisch weighting scheme
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GauXC_XCWeightAlg_LKO ///< The Lauqua-Kuessman-Ochsenfeld weighting scheme
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};
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/**
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* @brief Specification of the execution space for various operations
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*/
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enum GauXC_ExecutionSpace {
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GauXC_ExecutionSpace_Host, ///< Execute task on the host
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GauXC_ExecutionSpace_Device ///< Execute task on the device (e.g. GPU)
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};
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/// Supported Algorithms / Integrands
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enum GauXC_SupportedAlg {
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GauXC_SupportedAlg_XC,
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GauXC_SupportedAlg_DEN,
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GauXC_SupportedAlg_SNLINK
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};
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/// High-level specification of pruning schemes for atomic quadratures
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enum GauXC_PruningScheme {
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GauXC_PruningScheme_Unpruned, ///< Unpruned atomic quadrature
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GauXC_PruningScheme_Robust, ///< The "Robust" scheme of Psi4
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GauXC_PruningScheme_Treutler ///< The Treutler-Ahlrichs scheme
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};
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#ifdef __cplusplus
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} // namespace GauXC::C
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} // extern "C"
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#endif

‎include/gauxc/enums.hpp‎

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*/
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#pragma once
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#include <gauxc/enums.h>
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namespace GauXC {
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/**
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* Generally mapped to equivalent enums in IntegratorXX
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*/
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enum class RadialQuad {
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Becke, ///< Becke radial quadrature
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MuraKnowles, ///< Mura-Knowles radial quadrature
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MurrayHandyLaming, ///< Murray-Handy-Laming radial quadrature
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TreutlerAhlrichs ///< Treutler-Ahlrichs radial quadrature
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Becke = C::GauXC_RadialQuad_Becke, ///< Becke radial quadrature
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MuraKnowles = C::GauXC_RadialQuad_MuraKnowles, ///< Mura-Knowles radial quadrature
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MurrayHandyLaming = C::GauXC_RadialQuad_MurrayHandyLaming, ///< Murray-Handy-Laming radial quadrature
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TreutlerAhlrichs = C::GauXC_RadialQuad_TreutlerAhlrichs ///< Treutler-Ahlrichs radial quadrature
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};
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/**
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* See https://gaussian.com/integral for specification
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*/
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enum class AtomicGridSizeDefault {
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FineGrid, ///< Fine grid (least accurate)
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UltraFineGrid, ///< Ultrafine grid (appropriate accuracy)
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SuperFineGrid, ///< Superfine grid (most accurate)
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GM3, ///< Treutler-Ahlrichs GM3
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GM5 ///< Treutlet-Ahlrichs GM5
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FineGrid = C::GauXC_AtomicGridSizeDefault_FineGrid, ///< Fine grid (least accurate)
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UltraFineGrid = C::GauXC_AtomicGridSizeDefault_UltraFineGrid, ///< Ultrafine grid (appropriate accuracy)
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SuperFineGrid = C::GauXC_AtomicGridSizeDefault_SuperFineGrid, ///< Superfine grid (most accurate)
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GM3 = C::GauXC_AtomicGridSizeDefault_GM3, ///< Treutler-Ahlrichs GM3
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GM5 = C::GauXC_AtomicGridSizeDefault_GM5 ///< Treutlet-Ahlrichs GM5
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};
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/**
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* @brief Specifications of atomic partitioning scheme for the
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* molecular integration
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*/
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enum class XCWeightAlg {
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NOTPARTITIONED, ///< Not partitioned
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Becke, ///< The original Becke weighting scheme
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SSF, ///< The Stratmann-Scuseria-Frisch weighting scheme
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LKO ///< The Lauqua-Kuessman-Ochsenfeld weighting scheme
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NOTPARTITIONED = C::GauXC_XCWeightAlg_NOTPARTITIONED, ///< Not partitioned
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Becke = C::GauXC_XCWeightAlg_Becke, ///< The original Becke weighting scheme
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SSF = C::GauXC_XCWeightAlg_SSF, ///< The Stratmann-Scuseria-Frisch weighting scheme
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LKO = C::GauXC_XCWeightAlg_LKO ///< The Lauqua-Kuessman-Ochsenfeld weighting scheme
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};
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/**
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* @brief Specification of the execution space for various operations
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*/
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enum class ExecutionSpace {
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Host, ///< Execute task on the host
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Device ///< Execute task on the device (e.g. GPU)
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Host = C::GauXC_ExecutionSpace_Host, ///< Execute task on the host
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Device = C::GauXC_ExecutionSpace_Device ///< Execute task on the device (e.g. GPU)
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};
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/// Supported Algorithms / Integrands
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enum class SupportedAlg {
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XC,
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DEN,
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SNLINK
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XC = C::GauXC_SupportedAlg_XC,
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DEN = C::GauXC_SupportedAlg_DEN,
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SNLINK = C::GauXC_SupportedAlg_SNLINK
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};
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/// High-level specification of pruning schemes for atomic quadratures
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enum class PruningScheme {
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Unpruned = C::GauXC_PruningScheme_Unpruned, ///< Unpruned atomic quadrature
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Robust = C::GauXC_PruningScheme_Robust, ///< The "Robust" scheme of Psi4
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Treutler = C::GauXC_PruningScheme_Treutler ///< The Treutler-Ahlrichs scheme
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};
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} // namespace GauXC

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