From 1c87794a1ba98c632bb0b6219c159b7970841ff8 Mon Sep 17 00:00:00 2001 From: Sebastian Ehlert Date: Mon, 19 Jan 2026 13:26:58 +0100 Subject: [PATCH 1/6] 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 --- CMakeLists.txt | 3 + cmake/gauxc-config.cmake.in | 1 + include/gauxc/atom.h | 42 ++ include/gauxc/basisset.h | 72 +++ include/gauxc/enums.h | 81 +++ include/gauxc/enums.hpp | 46 +- include/gauxc/external/hdf5.h | 112 ++++ include/gauxc/functional.h | 513 ++++++++++++++++++ ...{gauxc_config.hpp.in => gauxc_config.h.in} | 9 +- include/gauxc/gauxc_config.hpp | 20 + include/gauxc/grid_factory.hpp | 8 +- include/gauxc/load_balancer.h | 127 +++++ include/gauxc/matrix.h | 129 +++++ include/gauxc/molecular_weights.h | 130 +++++ include/gauxc/molecule.h | 87 +++ include/gauxc/molgrid.h | 69 +++ include/gauxc/runtime_environment.h | 114 ++++ include/gauxc/shell.h | 43 ++ include/gauxc/status.h | 33 ++ include/gauxc/types.h | 73 +++ include/gauxc/util/c_basisset.hpp | 47 ++ include/gauxc/util/c_functional.hpp | 20 + include/gauxc/util/c_load_balancer.hpp | 27 + include/gauxc/util/c_matrix.hpp | 162 ++++++ include/gauxc/util/c_molecular_weights.hpp | 34 ++ include/gauxc/util/c_molecule.hpp | 23 + include/gauxc/util/c_molgrid.hpp | 21 + include/gauxc/util/c_runtime_environment.hpp | 31 ++ include/gauxc/util/c_status.hpp | 26 + include/gauxc/util/c_xc_integrator.hpp | 65 +++ include/gauxc/util/mpi.h | 23 + include/gauxc/util/mpi.hpp | 11 + include/gauxc/xc_integrator.h | 249 +++++++++ src/CMakeLists.txt | 43 +- src/c_basisset.cxx | 72 +++ src/c_functional.cxx | 124 +++++ src/c_load_balancer.cxx | 131 +++++ src/c_matrix.cxx | 108 ++++ src/c_molecular_weights.cxx | 148 +++++ src/c_molecule.cxx | 85 +++ src/c_molgrid.cxx | 62 +++ src/c_runtime_environment.cxx | 112 ++++ src/c_status.cxx | 27 + src/c_types.cxx | 121 +++++ src/c_xc_integrator.cxx | 310 +++++++++++ src/external/CMakeLists.txt | 3 + src/external/c_hdf5_read.cxx | 98 ++++ src/external/c_hdf5_write.cxx | 96 ++++ tests/moltypes_test.cxx | 100 +++- 49 files changed, 4036 insertions(+), 55 deletions(-) create mode 100644 include/gauxc/atom.h create mode 100644 include/gauxc/basisset.h create mode 100644 include/gauxc/enums.h create mode 100644 include/gauxc/external/hdf5.h create mode 100644 include/gauxc/functional.h rename include/gauxc/{gauxc_config.hpp.in => gauxc_config.h.in} (86%) create mode 100644 include/gauxc/gauxc_config.hpp create mode 100644 include/gauxc/load_balancer.h create mode 100644 include/gauxc/matrix.h create mode 100644 include/gauxc/molecular_weights.h create mode 100644 include/gauxc/molecule.h create mode 100644 include/gauxc/molgrid.h create mode 100644 include/gauxc/runtime_environment.h create mode 100644 include/gauxc/shell.h create mode 100644 include/gauxc/status.h create mode 100644 include/gauxc/types.h create mode 100644 include/gauxc/util/c_basisset.hpp create mode 100644 include/gauxc/util/c_functional.hpp create mode 100644 include/gauxc/util/c_load_balancer.hpp create mode 100644 include/gauxc/util/c_matrix.hpp create mode 100644 include/gauxc/util/c_molecular_weights.hpp create mode 100644 include/gauxc/util/c_molecule.hpp create mode 100644 include/gauxc/util/c_molgrid.hpp create mode 100644 include/gauxc/util/c_runtime_environment.hpp create mode 100644 include/gauxc/util/c_status.hpp create mode 100644 include/gauxc/util/c_xc_integrator.hpp create mode 100644 include/gauxc/util/mpi.h create mode 100644 include/gauxc/xc_integrator.h create mode 100644 src/c_basisset.cxx create mode 100644 src/c_functional.cxx create mode 100644 src/c_load_balancer.cxx create mode 100644 src/c_matrix.cxx create mode 100644 src/c_molecular_weights.cxx create mode 100644 src/c_molecule.cxx create mode 100644 src/c_molgrid.cxx create mode 100644 src/c_runtime_environment.cxx create mode 100644 src/c_status.cxx create mode 100644 src/c_types.cxx create mode 100644 src/c_xc_integrator.cxx create mode 100644 src/external/c_hdf5_read.cxx create mode 100644 src/external/c_hdf5_write.cxx diff --git a/CMakeLists.txt b/CMakeLists.txt index 94efc973..22d7a290 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -27,6 +27,7 @@ endif() # GauXC Options +option( GAUXC_ENABLE_C "Enable C API" ON ) option( GAUXC_ENABLE_HOST "Enable Host Integrator" ON ) option( GAUXC_ENABLE_CUDA "Enable CUDA Bindings" OFF ) option( GAUXC_ENABLE_HIP "Enable HIP Bindings" OFF ) @@ -54,6 +55,7 @@ cmake_dependent_option( GAUXC_ENABLE_CUTLASS ) # Default the feature variables +set( GAUXC_HAS_C FALSE CACHE BOOL "" FORCE ) set( GAUXC_HAS_HOST FALSE CACHE BOOL "" FORCE ) set( GAUXC_HAS_CUDA FALSE CACHE BOOL "" FORCE ) set( GAUXC_HAS_HIP FALSE CACHE BOOL "" FORCE ) @@ -67,6 +69,7 @@ set( GAUXC_HAS_CUTLASS FALSE CACHE BOOL "" FORCE ) set( GAUXC_BLAS_IS_LP64 FALSE CACHE BOOL "" FORCE ) mark_as_advanced( FORCE + GAUXC_HAS_C GAUXC_HAS_HOST GAUXC_HAS_CUDA GAUXC_HAS_HIP diff --git a/cmake/gauxc-config.cmake.in b/cmake/gauxc-config.cmake.in index 426b7f10..397cb80a 100644 --- a/cmake/gauxc-config.cmake.in +++ b/cmake/gauxc-config.cmake.in @@ -10,6 +10,7 @@ include(CMakeFindDependencyMacro) find_dependency( ExchCXX ) find_dependency( IntegratorXX ) +set( GAUXC_HAS_C @GAUXC_HAS_C@ ) set( GAUXC_HAS_HOST @GAUXC_HAS_HOST@ ) set( GAUXC_HAS_CUDA @GAUXC_HAS_CUDA@ ) set( GAUXC_HAS_HIP @GAUXC_HAS_HIP@ ) diff --git a/include/gauxc/atom.h b/include/gauxc/atom.h new file mode 100644 index 00000000..9183ee16 --- /dev/null +++ b/include/gauxc/atom.h @@ -0,0 +1,42 @@ +/** + * GauXC Copyright (c) 2020-2024, The Regents of the University of California, + * through Lawrence Berkeley National Laboratory (subject to receipt of + * any required approvals from the U.S. Dept. of Energy). + * + * (c) 2024-2025, Microsoft Corporation + * + * All rights reserved. + * + * See LICENSE.txt for details + */ +#pragma once + +#ifdef __cplusplus +#include +#include +#include +#else +#include +#include +#include +#endif + +#ifdef __cplusplus +extern "C" { +namespace GauXC::C { +#endif + +/** + * @brief GauXC C API Atom representation. + */ +typedef struct GauXCAtom { + int64_t Z; ///< Atomic number. + double x; ///< X coordinate (Bohr). + double y; ///< Y coordinate (Bohr). + double z; ///< Z coordinate (Bohr). +} GauXCAtom; + +#ifdef __cplusplus +} // namespace GauXC::C +} // extern "C" +#endif diff --git a/include/gauxc/basisset.h b/include/gauxc/basisset.h new file mode 100644 index 00000000..b4d90c82 --- /dev/null +++ b/include/gauxc/basisset.h @@ -0,0 +1,72 @@ +/** + * GauXC Copyright (c) 2020-2024, The Regents of the University of California, + * through Lawrence Berkeley National Laboratory (subject to receipt of + * any required approvals from the U.S. Dept. of Energy). + * + * (c) 2024-2025, Microsoft Corporation + * + * All rights reserved. + * + * See LICENSE.txt for details + */ +#pragma once + +#ifdef __cplusplus +#include +#include +#include +#else +#include +#include +#include +#endif +#include +#include +#include + +#ifdef __cplusplus +extern "C" { +namespace GauXC::C { +#endif + +/** + * @brief GauXC C API BasisSet handle. + */ +typedef struct GauXCBasisSet { + GauXCHeader hdr; ///< Header for internal use. + void* ptr; ///< Pointer to the BasisSet instance. +} GauXCBasisSet; + +/** + * @brief Create a new BasisSet instance. + * @param status Status object to capture any errors. + * @return Handle to the created BasisSet. + */ +extern GauXCBasisSet gauxc_basisset_new( GauXCStatus* status ); + +/** + * @brief Create a new BasisSet instance from arrays of shells. + * @param status Status object to capture any errors. + * @param shells Pointer to an array of GauXCShell. + * @param nshells Number of shells in the array. + * @param normalize Whether to normalize the basis functions. + * @return Handle to the created BasisSet. + */ +extern GauXCBasisSet gauxc_basisset_new_from_shells( + GauXCStatus* status, + GauXCShell* shells, + size_t nshells, + bool normalize +); + +/** + * @brief Delete a BasisSet instance. + * @param status Status object to capture any errors. + * @param basis Handle to the BasisSet to delete. + */ +extern void gauxc_basisset_delete( GauXCStatus* status, GauXCBasisSet* basis ); + +#ifdef __cplusplus +} // namespace GauXC::C +} // extern "C" +#endif \ No newline at end of file diff --git a/include/gauxc/enums.h b/include/gauxc/enums.h new file mode 100644 index 00000000..b3e77e07 --- /dev/null +++ b/include/gauxc/enums.h @@ -0,0 +1,81 @@ +/** + * GauXC Copyright (c) 2020-2024, The Regents of the University of California, + * through Lawrence Berkeley National Laboratory (subject to receipt of + * any required approvals from the U.S. Dept. of Energy). + * + * (c) 2024-2025, Microsoft Corporation + * + * All rights reserved. + * + * See LICENSE.txt for details + */ +#pragma once + +#ifdef __cplusplus +extern "C" { +namespace GauXC::C { +#endif + +/** + * @brief GauXC specific enums for the specification of radial quadratures + * + * Generally mapped to equivalent enums in IntegratorXX + */ +enum GauXC_RadialQuad { + GauXC_RadialQuad_Becke, ///< Becke radial quadrature + GauXC_RadialQuad_MuraKnowles, ///< Mura-Knowles radial quadrature + GauXC_RadialQuad_MurrayHandyLaming, ///< Murray-Handy-Laming radial quadrature + GauXC_RadialQuad_TreutlerAhlrichs ///< Treutler-Ahlrichs radial quadrature +}; + +/** + * @brief Specifications of grid defaults for atomic integration + * + * See https://gaussian.com/integral for specification + */ +enum GauXC_AtomicGridSizeDefault { + GauXC_AtomicGridSizeDefault_FineGrid, ///< Fine grid (least accurate) + GauXC_AtomicGridSizeDefault_UltraFineGrid, ///< Ultrafine grid (appropriate accuracy) + GauXC_AtomicGridSizeDefault_SuperFineGrid, ///< Superfine grid (most accurate) + GauXC_AtomicGridSizeDefault_GM3, ///< Treutler-Ahlrichs GM3 + GauXC_AtomicGridSizeDefault_GM5 ///< Treutlet-Ahlrichs GM5 +}; + +/** + * @brief Specifications of atomic partitioning scheme for the + * molecular integration + */ +enum GauXC_XCWeightAlg { + GauXC_XCWeightAlg_NOTPARTITIONED, ///< Not partitioned + GauXC_XCWeightAlg_Becke, ///< The original Becke weighting scheme + GauXC_XCWeightAlg_SSF, ///< The Stratmann-Scuseria-Frisch weighting scheme + GauXC_XCWeightAlg_LKO ///< The Lauqua-Kuessman-Ochsenfeld weighting scheme +}; + +/** + * @brief Specification of the execution space for various operations + */ +enum GauXC_ExecutionSpace { + GauXC_ExecutionSpace_Host, ///< Execute task on the host + GauXC_ExecutionSpace_Device ///< Execute task on the device (e.g. GPU) +}; + +/// Supported Algorithms / Integrands +enum GauXC_SupportedAlg { + GauXC_SupportedAlg_XC, + GauXC_SupportedAlg_DEN, + GauXC_SupportedAlg_SNLINK +}; + +/// High-level specification of pruning schemes for atomic quadratures +enum GauXC_PruningScheme { + GauXC_PruningScheme_Unpruned, ///< Unpruned atomic quadrature + GauXC_PruningScheme_Robust, ///< The "Robust" scheme of Psi4 + GauXC_PruningScheme_Treutler ///< The Treutler-Ahlrichs scheme +}; + + +#ifdef __cplusplus +} // namespace GauXC::C +} // extern "C" +#endif \ No newline at end of file diff --git a/include/gauxc/enums.hpp b/include/gauxc/enums.hpp index 76d4500c..4d0349c6 100644 --- a/include/gauxc/enums.hpp +++ b/include/gauxc/enums.hpp @@ -11,6 +11,8 @@ */ #pragma once +#include + namespace GauXC { /** @@ -19,10 +21,10 @@ namespace GauXC { * Generally mapped to equivalent enums in IntegratorXX */ enum class RadialQuad { - Becke, ///< Becke radial quadrature - MuraKnowles, ///< Mura-Knowles radial quadrature - MurrayHandyLaming, ///< Murray-Handy-Laming radial quadrature - TreutlerAhlrichs ///< Treutler-Ahlrichs radial quadrature + Becke = C::GauXC_RadialQuad_Becke, ///< Becke radial quadrature + MuraKnowles = C::GauXC_RadialQuad_MuraKnowles, ///< Mura-Knowles radial quadrature + MurrayHandyLaming = C::GauXC_RadialQuad_MurrayHandyLaming, ///< Murray-Handy-Laming radial quadrature + TreutlerAhlrichs = C::GauXC_RadialQuad_TreutlerAhlrichs ///< Treutler-Ahlrichs radial quadrature }; /** @@ -31,11 +33,11 @@ enum class RadialQuad { * See https://gaussian.com/integral for specification */ enum class AtomicGridSizeDefault { - FineGrid, ///< Fine grid (least accurate) - UltraFineGrid, ///< Ultrafine grid (appropriate accuracy) - SuperFineGrid, ///< Superfine grid (most accurate) - GM3, ///< Treutler-Ahlrichs GM3 - GM5 ///< Treutlet-Ahlrichs GM5 + FineGrid = C::GauXC_AtomicGridSizeDefault_FineGrid, ///< Fine grid (least accurate) + UltraFineGrid = C::GauXC_AtomicGridSizeDefault_UltraFineGrid, ///< Ultrafine grid (appropriate accuracy) + SuperFineGrid = C::GauXC_AtomicGridSizeDefault_SuperFineGrid, ///< Superfine grid (most accurate) + GM3 = C::GauXC_AtomicGridSizeDefault_GM3, ///< Treutler-Ahlrichs GM3 + GM5 = C::GauXC_AtomicGridSizeDefault_GM5 ///< Treutlet-Ahlrichs GM5 }; /** @@ -43,25 +45,33 @@ enum class AtomicGridSizeDefault { * molecular integration */ enum class XCWeightAlg { - NOTPARTITIONED, ///< Not partitioned - Becke, ///< The original Becke weighting scheme - SSF, ///< The Stratmann-Scuseria-Frisch weighting scheme - LKO ///< The Lauqua-Kuessman-Ochsenfeld weighting scheme + NOTPARTITIONED = C::GauXC_XCWeightAlg_NOTPARTITIONED, ///< Not partitioned + Becke = C::GauXC_XCWeightAlg_Becke, ///< The original Becke weighting scheme + SSF = C::GauXC_XCWeightAlg_SSF, ///< The Stratmann-Scuseria-Frisch weighting scheme + LKO = C::GauXC_XCWeightAlg_LKO ///< The Lauqua-Kuessman-Ochsenfeld weighting scheme }; /** * @brief Specification of the execution space for various operations */ enum class ExecutionSpace { - Host, ///< Execute task on the host - Device ///< Execute task on the device (e.g. GPU) + Host = C::GauXC_ExecutionSpace_Host, ///< Execute task on the host + Device = C::GauXC_ExecutionSpace_Device ///< Execute task on the device (e.g. GPU) }; /// Supported Algorithms / Integrands enum class SupportedAlg { - XC, - DEN, - SNLINK + XC = C::GauXC_SupportedAlg_XC, + DEN = C::GauXC_SupportedAlg_DEN, + SNLINK = C::GauXC_SupportedAlg_SNLINK +}; + +/// High-level specification of pruning schemes for atomic quadratures +enum class PruningScheme { + Unpruned = C::GauXC_PruningScheme_Unpruned, ///< Unpruned atomic quadrature + Robust = C::GauXC_PruningScheme_Robust, ///< The "Robust" scheme of Psi4 + Treutler = C::GauXC_PruningScheme_Treutler ///< The Treutler-Ahlrichs scheme }; + } // namespace GauXC diff --git a/include/gauxc/external/hdf5.h b/include/gauxc/external/hdf5.h new file mode 100644 index 00000000..bdd5d98c --- /dev/null +++ b/include/gauxc/external/hdf5.h @@ -0,0 +1,112 @@ +/** + * GauXC Copyright (c) 2020-2024, The Regents of the University of California, + * through Lawrence Berkeley National Laboratory (subject to receipt of + * any required approvals from the U.S. Dept. of Energy). + * + * (c) 2024-2025, Microsoft Corporation + * + * All rights reserved. + * + * See LICENSE.txt for details + */ +#include +#ifdef GAUXC_HAS_HDF5 +#include +#include +#include +#include + +#ifdef __cplusplus +namespace GauXC::C { +extern "C" { +#endif + +/** + * @brief Write a Molecule record to an HDF5 file. + * @param status Status object to capture any errors. + * @param mol Handle to the Molecule to write. + * @param fname Name of the HDF5 file. + * @param dset Name of the dataset within the HDF5 file. + */ +extern void gauxc_molecule_write_hdf5_record( + GauXCStatus* status, + GauXCMolecule mol, + const char* fname, + const char* dset +); + +/** + * @brief Write a BasisSet record to an HDF5 file. + * @param status Status object to capture any errors. + * @param basis Handle to the BasisSet to write. + * @param fname Name of the HDF5 file. + * @param dset Name of the dataset within the HDF5 file. + */ +extern void gauxc_basisset_write_hdf5_record( + GauXCStatus* status, + GauXCBasisSet basis, + const char* fname, + const char* dset +); + +/** + * @brief Write a CMatrix record to an HDF5 file. + * @param status Status object to capture any errors. + * @param matrix Handle to the CMatrix to write. + * @param fname Name of the HDF5 file. + * @param dset Name of the dataset within the HDF5 file. + */ +extern void gauxc_matrix_write_hdf5_record( + GauXCStatus* status, + GauXCMatrix matrix, + const char* fname, + const char* dset +); + +/** + * @brief Read a Molecule record from an HDF5 file. + * @param status Status object to capture any errors. + * @param mol Handle to the Molecule to read into. + * @param fname Name of the HDF5 file. + * @param dset Name of the dataset within the HDF5 file. + */ +extern void gauxc_molecule_read_hdf5_record( + GauXCStatus* status, + GauXCMolecule mol, + const char* fname, + const char* dset +); + +/** + * @brief Read a BasisSet record from an HDF5 file. + * @param status Status object to capture any errors. + * @param basis Handle to the BasisSet to read into. + * @param fname Name of the HDF5 file. + * @param dset Name of the dataset within the HDF5 file. + */ +extern void gauxc_basisset_read_hdf5_record( + GauXCStatus* status, + GauXCBasisSet basis, + const char* fname, + const char* dset +); + +/** + * @brief Read a CMatrix record from an HDF5 file. + * @param status Status object to capture any errors. + * @param matrix Handle to the CMatrix to read into. + * @param fname Name of the HDF5 file. + * @param dset Name of the dataset within the HDF5 file. + */ +extern void gauxc_matrix_read_hdf5_record( + GauXCStatus* status, + GauXCMatrix matrix, + const char* fname, + const char* dset +); + +#ifdef __cplusplus +} // extern "C" +} // namespace GauXC::C +#endif +#endif \ No newline at end of file diff --git a/include/gauxc/functional.h b/include/gauxc/functional.h new file mode 100644 index 00000000..0abc1eae --- /dev/null +++ b/include/gauxc/functional.h @@ -0,0 +1,513 @@ +/** + * GauXC Copyright (c) 2020-2024, The Regents of the University of California, + * through Lawrence Berkeley National Laboratory (subject to receipt of + * any required approvals from the U.S. Dept. of Energy). + * + * (c) 2024-2025, Microsoft Corporation + * + * All rights reserved. + * + * See LICENSE.txt for details + */ +#pragma once + +#include +#include + +#ifdef __cplusplus +namespace GauXC::C { +extern "C" { +#endif + +enum GauXC_Functional { + /// @brief Slater exchange & Vosko, Wilk & Nusair correlation (VWN3) + /// - P. A. M. Dirac., Math. Proc. Cambridge Philos. Soc. 26, 376 (1930) (doi: 10.1017/S0305004100016108) + /// - F. Bloch., Z. Phys. 57, 545 (1929) (doi: 10.1007/BF01340281) + /// - S. H. Vosko, L. Wilk, and M. Nusair., Can. J. Phys. 58, 1200 (1980) (doi: 10.1139/p80-159) + /// - libxc names: LDA_X (id=1) and LDA_C_VWN_3 (id=30) + GauXC_Functional_SVWN3, + + /// @brief Slater exchange & Vosko, Wilk & Nusair correlation (VWN5) + /// - P. A. M. Dirac., Math. Proc. Cambridge Philos. Soc. 26, 376 (1930) (doi: 10.1017/S0305004100016108) + /// - F. Bloch., Z. Phys. 57, 545 (1929) (doi: 10.1007/BF01340281) + /// - S. H. Vosko, L. Wilk, and M. Nusair., Can. J. Phys. 58, 1200 (1980) (doi: 10.1139/p80-159) + /// - libxc names: LDA_X (id=1) and LDA_C_VWN (id=7) + /// - xcfun names: SLATERX and VWN5C + GauXC_Functional_SVWN5, + + /// @brief Becke 88 exchange & Lee, Yang & Parr correlation + /// - A. D. Becke., Phys. Rev. A 38, 3098 (1988) (doi: 10.1103/PhysRevA.38.3098) + /// - C. Lee, W. Yang, and R. G. Parr., Phys. Rev. B 37, 785 (1988) (doi: 10.1103/PhysRevB.37.785) + /// - B. Miehlich, A. Savin, H. Stoll, and H. Preuss., Chem. Phys. Lett. 157, 200 (1989) (doi: 10.1016/0009-2614(89)87234-3) + /// - libxc names: GGA_X_B88 (id=106) and GGA_C_LYP (id=131) + /// - xcfun names: BECKEX and LYPC + GauXC_Functional_BLYP, + + /// @brief Becke 88 exchange & Lee, Yang & Parr correlation, 3-parameter hybrid + /// - P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) (doi: 10.1021/j100096a001) + /// - libxc name: HYB_GGA_XC_B3LYP (id=402) + GauXC_Functional_B3LYP, + + /// @brief Perdew-Burke-Ernzerhof exchange & correlation + /// - J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996) (doi: 10.1103/PhysRevLett.77.3865) + /// - J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997) (doi: 10.1103/PhysRevLett.78.1396) + /// - libxc names: GGA_X_PBE (id=101) & GGA_C_PBE (id=130) + /// - xcfun names: PBEEX and PBEC + GauXC_Functional_PBE, + + /// @brief revised Perdew-Burke-Ernzerhof exchange & original PBE correlation + /// - Y. Zhang and W. Yang., Phys. Rev. Lett. 80, 890 (1998) (doi: 10.1103/PhysRevLett.80.890) + /// - J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996) (doi: 10.1103/PhysRevLett.77.3865) + /// - J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997) (doi: 10.1103/PhysRevLett.78.1396) + /// - libxc names: GGA_X_PBE_R (id=102) & GGA_C_PBE (id=130) + GauXC_Functional_revPBE, + + /// @brief Perdew-Burke-Ernzerhof exchange & correlation, 1-parameter hybrid + /// - C. Adamo and V. Barone., J. Chem. Phys. 110, 6158 (1999) (doi: 10.1063/1.478522) + /// - M. Ernzerhof and G. E. Scuseria., J. Chem. Phys. 110, 5029 (1999) (doi: 10.1063/1.478401) + /// - libxc name: HYB_GGA_XC_PBEH (id=406) + GauXC_Functional_PBE0, + + /// @brief Strongly constrained and appropriately normed (SCAN) meta-GGA + /// - J. Sun, A. Ruzsinszky, and J. P. Perdew., Phys. Rev. Lett. 115, 036402 (2015) (doi: 10.1103/PhysRevLett.115.036402) + /// - libxc names: MGGA_X_SCAN (id=263) & MGGA_C_SCAN (id=267) + GauXC_Functional_SCAN, + + /// @brief Regularized & restored strongly constrained and appropriately normed (R2SCAN) meta-GGA + /// - J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun., J. Phys. Chem. Lett. 11, 8208-8215 (2020) (doi: 10.1021/acs.jpclett.0c02405) + /// - J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun., J. Phys. Chem. Lett. 11, 9248-9248 (2020) (doi: 10.1021/acs.jpclett.0c03077) + /// - libxc names: MGGA_X_R2SCAN (id=497) & MGGA_C_R2SCAN (id=498) + GauXC_Functional_R2SCAN, + + /// @brief Regularized & restored strongly constrained and appropriately normed (R2SCAN) meta-GGA, deorbitalized version + /// - D. Mejía-Rodríguez and S. B. Trickey., Phys. Rev. B 102, 121109 (2020) (doi: 10.1103/PhysRevB.102.121109) + /// - J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun., J. Phys. Chem. Lett. 11, 8208-8215 (2020) (doi: 10.1021/acs.jpclett.0c02405) + /// - J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun., J. Phys. Chem. Lett. 11, 9248-9248 (2020) (doi: 10.1021/acs.jpclett.0c03077) + /// - libxc names: MGGA_X_R2SCANL (id=718) & MGGA_C_R2SCANL (id=719) + GauXC_Functional_R2SCANL, + + /// @brief Minnesota 2006 hybrid functional + /// - Y. Zhao and D. G. Truhlar., Theor. Chem. Acc. 120, 215 (2008) (doi: 10.1007/s00214-007-0310-x) + /// - libxc names: HYB_MGGA_X_M06_2X (id=450) & MGGA_C_M06_2X (id=236) + /// - xcfun names: M062X and M062C + GauXC_Functional_M062X, + + /// @brief Perdew, Kurth, Zupan, and Blaha + /// - J. P. Perdew, S. Kurth, A. Zupan, and P. Blaha., Phys. Rev. Lett. 82, 2544 (1999) (doi: 10.1103/PhysRevLett.82.2544) + /// - libxc names: MGGA_X_PKZB (id=213) & MGGA_C_PKZB (id=239) + GauXC_Functional_PKZB, + + /// @brief epc17(-1): electron-proton correlation 2017 + /// - Y. Yang, K. R. Brorsen, T. Culpitt, M. V. Pak, and S. Hammes-Schiffer., J. Chem. Phys. 147, 114113 (2017) (doi: 10.1063/1.4996038) + /// - libxc name: LDA_C_EPC17 (id=328) + GauXC_Functional_EPC17_1, + + /// @brief epc17-2: electron-proton correlation 2017 for proton affinities + /// - K. R. Brorsen, Y. Yang, and S. Hammes-Schiffer., J. Phys. Chem. Lett. 8, 3488-3493 (2017) (doi: 10.1021/acs.jpclett.7b01442) + /// - libxc name: LDA_C_EPC17_2 (id=329) + GauXC_Functional_EPC17_2, + + /// @brief epc18-1: electron-proton correlation 2018 + /// - K. R. Brorsen, P. E. Schneider, and S. Hammes-Schiffer., J. Chem. Phys. 149, 044110 (2018) (doi: 10.1063/1.5037945) + /// - libxc name: LDA_C_EPC18_1 (id=330) + GauXC_Functional_EPC18_1, + + /// @brief epc18-2: electron-proton correlation 2018 for proton affinities + /// - K. R. Brorsen, P. E. Schneider, and S. Hammes-Schiffer., J. Chem. Phys. 149, 044110 (2018) (doi: 10.1063/1.5037945) + /// - libxc name: LDA_C_EPC18_2 (id=331) + GauXC_Functional_EPC18_2, + + /// @brief Grimme's parametrization of the B97 functional, original D2 variant + /// - S. Grimme., J. Comput. Chem. 27, 1787 (2006) (doi: 10.1002/jcc.20495) + /// - libxc name: GGA_XC_B97_D (id=170) + GauXC_Functional_B97D, + + /// @brief Grimme's parametrization of the B97 functional, D3(0) variant + /// - S. Grimme., J. Comput. Chem. 27, 1787 (2006) (doi: 10.1002/jcc.20495) + /// - libxc name: GGA_XC_B97_D (id=170) + GauXC_Functional_B97D3ZERO, + + /// @brief Coulomb-attenuating method range-separated hybrid functional + /// - T. Yanai, D. P. Tew, and N. C. Handy., Chem. Phys. Lett. 393, 51 (2004) (doi: 10.1016/j.cplett.2004.06.011) + /// - libxc name: HYB_GGA_XC_CAM_B3LYP (id=433) + GauXC_Functional_CAMB3LYP, + + /// @brief Slater exchange + /// - P. A. M. Dirac., Math. Proc. Cambridge Philos. Soc. 26, 376 (1930) (doi: 10.1017/S0305004100016108) + /// - F. Bloch., Z. Phys. 57, 545 (1929) (doi: 10.1007/BF01340281) + /// - libxc name: LDA_X (id=1) + /// - xcfun name: SLATERX + GauXC_Functional_LDA, + + /// @brief Minnesota 2006 meta-GGA functional + /// - Y. Zhao and D. G. Truhlar., J. Chem. Phys. 125, 194101 (2006) (doi: 10.1063/1.2370993) + /// - Y. Zhao and D. G. Truhlar., Theor. Chem. Acc. 120, 215 (2008) (doi: 10.1007/s00214-007-0310-x) + /// - libxc names: MGGA_X_M06_L (id=203) & MGGA_C_M06_L (id=233) + GauXC_Functional_M06L, + + /// @brief Strongly constrained and appropriately normed (SCAN) meta-GGA, 1-parameter hybrid + /// - K. Hui and J.-D. Chai., J. Chem. Phys. 144, 044114 (2016) (doi: 10.1063/1.4940734) + /// - J. Sun, A. Ruzsinszky, and J. P. Perdew., Phys. Rev. Lett. 115, 036402 (2015) (doi: 10.1103/PhysRevLett.115.036402) + /// - libxc names: HYB_MGGA_X_SCAN0 (id=264) & MGGA_C_SCAN (id=267) + GauXC_Functional_SCAN0, + + /// @brief Slater exchange & Perdew, Wang 92 correlation + /// - P. A. M. Dirac., Math. Proc. Cambridge Philos. Soc. 26, 376 (1930) (doi: 10.1017/S0305004100016108) + /// - F. Bloch., Z. Phys. 57, 545 (1929) (doi: 10.1007/BF01340281) + /// - J. P. Perdew and Y. Wang., Phys. Rev. B 45, 13244 (1992) (doi: 10.1103/PhysRevB.45.13244) + /// - libxc names: LDA_X (id=1) and LDA_C_PW (id=12) + GauXC_Functional_SPW92, + + /// @brief Tao, Perdew, Staroverov & Scuseria meta-GGA + /// - J. Tao, J. P. Perdew, V. N. Staroverov, and G. E. Scuseria., Phys. Rev. Lett. 91, 146401 (2003) (doi: 10.1103/PhysRevLett.91.146401) + /// - J. P. Perdew, J. Tao, V. N. Staroverov, and G. E. Scuseria., J. Chem. Phys. 120, 6898 (2004) (doi: 10.1063/1.1665298) + /// - libxc names: MGGA_X_TPSS (id=202) and MGGA_C_TPSS (id=231) + GauXC_Functional_TPSS, + + /// @brief Tao, Perdew, Staroverov & Scuseria meta-GGA, 1-parameter hybrid + /// - V. N. Staroverov, G. E. Scuseria, J. Tao, and J. P. Perdew., J. Chem. Phys. 119, 12129 (2003) (doi: 10.1063/1.1626543) + /// - libxc name: HYB_MGGA_XC_TPSSH (id=457) + GauXC_Functional_TPSSh, + + /// @brief Tao, Perdew, Staroverov & Scuseria meta-GGA, 1-parameter hybrid + /// - S. Grimme., J. Phys. Chem. A 109, 3067-3077 (2005) (doi: 10.1021/jp050036j) + /// - libxc name: HYB_MGGA_XC_TPSS0 (id=396) + GauXC_Functional_TPSS0, + + /// @brief Vosko, Wilk & Nusair correlation (VWN3) + /// - S. H. Vosko, L. Wilk, and M. Nusair., Can. J. Phys. 58, 1200 (1980) (doi: 10.1139/p80-159) + /// - libxc name: LDA_C_VWN_3 (id=30) + GauXC_Functional_VWN3, + + /// @brief Vosko, Wilk & Nusair correlation (VWN5) + /// - S. H. Vosko, L. Wilk, and M. Nusair., Can. J. Phys. 58, 1200 (1980) (doi: 10.1139/p80-159) + /// - libxc name: LDA_C_VWN (id=7) + GauXC_Functional_VWN5, + + /// @brief HJS screened PBE exchange & original PBE correlation + /// - T. M. Henderson, B. G. Janesko, and G. E. Scuseria., J. Chem. Phys. 128, 194105 (2008) (doi: 10.1063/1.2921797) + /// - J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996) (doi: 10.1103/PhysRevLett.77.3865) + /// - J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997) (doi: 10.1103/PhysRevLett.78.1396) + /// - libxc names: GGA_X_HJS_PBE (id=525) & GGA_C_PBE (id=130) + GauXC_Functional_LRCwPBE, + + /// @brief HJS screened PBE exchange & original PBE correlation, hybrid version + /// - T. M. Henderson, B. G. Janesko, and G. E. Scuseria., J. Chem. Phys. 128, 194105 (2008) (doi: 10.1063/1.2921797) + /// - J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996) (doi: 10.1103/PhysRevLett.77.3865) + /// - J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997) (doi: 10.1103/PhysRevLett.78.1396) + /// - libxc name: HYB_GGA_XC_HJS_PBE (id=429) + GauXC_Functional_LRCwPBEh, + + /// @brief Becke 88 exchange and Perdew 86 correlation + /// - A. D. Becke., Phys. Rev. A 38, 3098 (1988) (doi: 10.1103/PhysRevA.38.3098) + /// - J. P. Perdew., Phys. Rev. B 33, 8822 (1986) (doi: 10.1103/PhysRevB.33.8822) + /// - libxc names: GGA_X_B88 (id=106) and GGA_C_P86 (id=132) + GauXC_Functional_BP86, + + /// @brief Heyd-Scuseria-Ernzerhof screened hybrid functional (HSE03) + /// - J. Heyd, G. E. Scuseria, and M. Ernzerhof., J. Chem. Phys. 118, 8207 (2003) (doi: 10.1063/1.1564060) + /// - J. Heyd, G. E. Scuseria, and M. Ernzerhof., J. Chem. Phys. 124, 219906 (2006) (doi: 10.1063/1.2204597) + /// - libxc name: HYB_GGA_XC_HSE03 (id=427) + GauXC_Functional_HSE03, + + /// @brief Heyd-Scuseria-Ernzerhof screened hybrid functional (HSE06) + /// - J. Heyd, G. E. Scuseria, and M. Ernzerhof., J. Chem. Phys. 118, 8207 (2003) (doi: 10.1063/1.1564060) + /// - J. Heyd, G. E. Scuseria, and M. Ernzerhof., J. Chem. Phys. 124, 219906 (2006) (doi: 10.1063/1.2204597) + /// - A. V. Krukau, O. A. Vydrov, A. F. Izmaylov, and G. E. Scuseria., J. Chem. Phys. 125, 224106 (2006) (doi: 10.1063/1.2404663) + /// - libxc name: HYB_GGA_XC_HSE06 (id=428) + GauXC_Functional_HSE06, + + /// @brief Revised B3LYP + /// - L. Lu, H. Hu, H. Hou, and B. Wang., Comput. Theor. Chem. 1015, 64 (2013) (doi: 10.1016/j.comptc.2013.04.009) + /// - libxc name: HYB_GGA_XC_REVB3LYP (id=454) + GauXC_Functional_revB3LYP, + + /// @brief revised Perdew-Burke-Ernzerhof exchange & original PBE correlation, hybrid version + /// - Y. Zhang and W. Yang., Phys. Rev. Lett. 80, 890 (1998) (doi: 10.1103/PhysRevLett.80.890) + /// - J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996) (doi: 10.1103/PhysRevLett.77.3865) + /// - J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997) (doi: 10.1103/PhysRevLett.78.1396) + /// - libxc names: GGA_X_PBE_R (id=102) & GGA_C_PBE (id=130) + GauXC_Functional_revPBE0, + + /// @brief revised Tao, Perdew, Staroverov & Scuseria + /// - J. P. Perdew, A. Ruzsinszky, G. I. Csonka, L. A. Constantin, and J. Sun., Phys. Rev. Lett. 103, 026403 (2009) (doi: 10.1103/PhysRevLett.103.026403) + /// - J. P. Perdew, A. Ruzsinszky, G. I. Csonka, L. A. Constantin, and J. Sun., Phys. Rev. Lett. 106, 179902 (2011) (doi: 10.1103/PhysRevLett.106.179902) + /// - libxc names: MGGA_X_REVTPSS (id=212) & MGGA_C_REVTPSS (id=241) + GauXC_Functional_revTPSS, + + /// @brief revTPSSh + /// - G. I. Csonka, J. P. Perdew, and A. Ruzsinszky., J. Chem. Theory Comput. 6, 3688 (2010) (doi: 10.1021/ct100488v) + /// - libxc name: HYB_MGGA_XC_REVTPSSH (id=458) + GauXC_Functional_revTPSSh, + + /// @brief Perdew-Wang 91 exchange and correlation + /// - J. P. Perdew. In P. Ziesche and H. Eschrig, editors, Proceedings of the 75. WE-Heraeus-Seminar and 21st Annual International Symposium on Electronic Structure of Solids, 11. Berlin, 1991. Akademie Verlag. + /// - J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais., Phys. Rev. B 46, 6671 (1992) (doi: 10.1103/PhysRevB.46.6671) + /// - J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais., Phys. Rev. B 48, 4978 (1993) (doi: 10.1103/PhysRevB.48.4978.2) + /// - libxc name: GGA_X_PW91 (id=109) and GGA_C_PW91 (id=134) + GauXC_Functional_PW91, + + /// @brief mBEEF exchange and Perdew, Burke & Ernzerhof SOL + /// - J. Wellendorff, K. T. Lundgaard, K. W. Jacobsen, and T. Bligaard., J. Chem. Phys. 140, 144107 (2014) (doi: 10.1063/1.4870397) + /// - J. P. Perdew, A. Ruzsinszky, G. I. Csonka, O. A. Vydrov, G. E. Scuseria, L. A. Constantin, X. Zhou, and K. Burke., Phys. Rev. Lett. 100, 136406 (2008) (doi: 10.1103/PhysRevLett.100.136406) + /// - libxc names: MGGA_X_MBEEF (id=249) and GGA_C_PBE_SOL (id=133) + GauXC_Functional_mBEEF, + + /// @brief The original (ACM, B3PW91) hybrid of Becke + /// - A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (doi: 10.1063/1.464913) + /// - libxc name: HYB_GGA_XC_B3PW91 (id=401) + GauXC_Functional_B3PW91, + + /// @brief O3LYP + /// - W.-M. Hoe, A. J. Cohen, and N. C. Handy., Chem. Phys. Lett. 341, 319–328 (2001) (doi: 10.1016/S0009-2614(01)00581-4) + /// - A. J. Cohen and N. C. Handy., Mol. Phys. 99, 607 (2001) (doi: 10.1080/00268970010023435) + /// - libxc name: HYB_GGA_XC_O3LYP (id=404) + GauXC_Functional_O3LYP, + + /// @brief Handy & Cohen OPTX 01 exchange and Lee, Yang & Parr correlation + /// - N. C. Handy and A. J. Cohen., Mol. Phys. 99, 403 (2001) (doi: 10.1080/00268970010018431) + /// - C. Lee, W. Yang, and R. G. Parr., Phys. Rev. B 37, 785 (1988) (doi: 10.1103/PhysRevB.37.785) + /// - B. Miehlich, A. Savin, H. Stoll, and H. Preuss., Chem. Phys. Lett. 157, 200 (1989) (doi: 10.1016/0009-2614(89)87234-3) + /// - libxc names: GGA_X_OPTX (id=110) & GGA_C_LYP (id=131) + GauXC_Functional_OLYP, + + /// @brief Handy & Cohen OPTX 01 exchange and Perdew, Burke & Ernzerhof correlation + /// - N. C. Handy and A. J. Cohen., Mol. Phys. 99, 403 (2001) (doi: 10.1080/00268970010018431) + /// - J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996) (doi: 10.1103/PhysRevLett.77.3865) + /// - J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997) (doi: 10.1103/PhysRevLett.78.1396) + /// - libxc names: GGA_X_OPTX (id=110) & GGA_C_PBE (id=130) + GauXC_Functional_OPBE, + + /// @brief mPW1K + /// - B. J. Lynch, P. L. Fast, M. Harris, and D. G. Truhlar., J. Phys. Chem. A 104, 4811 (2000) (doi: 10.1021/jp000497z) + /// - libxc name: HYB_GGA_XC_MPW1K (id=405) + GauXC_Functional_MPW1K, + + /// @brief Revised Perdew-Burke-Ernzerhof exchange by Hammer, Hansen, and Norskov + /// - B. Hammer, L. B. Hansen, and J. K. Nørskov., Phys. Rev. B 59, 7413 (1999) (doi: 10.1103/PhysRevB.59.7413) + /// - libxc name: GGA_X_RPBE (id=117) + GauXC_Functional_RPBE, + + /// @brief Becke 88 exchange + /// - A. D. Becke., Phys. Rev. A 38, 3098 (1988) (doi: 10.1103/PhysRevA.38.3098) + /// - libxc name: GGA_X_B88 (id=106) + GauXC_Functional_B88, + + /// @brief modified Perdew-Wang 91 exchange by Adamo & Barone + /// - C. Adamo and V. Barone., J. Chem. Phys. 108, 664 (1998) (doi: 10.1063/1.475428) + /// - libxc name: GGA_X_MPW91 (id=119) + GauXC_Functional_MPW91, + + /// @brief Regularized strongly constrained and appropriately normed (RSCAN) meta-GGA by Bartok and Yates + /// - A. P. Bartók and J. R. Yates., J. Chem. Phys. 150, 161101 (2019) (doi: 10.1063/1.5094646) + /// - libxc names: MGGA_X_RSCAN (id=493) and MGGA_C_RSCAN (id=494) + GauXC_Functional_RSCAN, + + /// @brief CAM version of B3LYP, tuned for excitations and properties + /// - K. Okuno, Y. Shigeta, R. Kishi, H. Miyasaka, and M. Nakano., J. Photochem. Photobiol., A 235, 29 (2012) (doi: 10.1016/j.jphotochem.2012.03.003) + /// - libxc name: HYB_GGA_XC_TUNED_CAM_B3LYP (id=434) + GauXC_Functional_TUNEDCAMB3LYP, + + /// @brief wB97 range-separated functional + /// - J.-D. Chai and M. Head-Gordon., J. Chem. Phys. 128, 084106 (2008) (doi: 10.1063/1.2834918) + /// - libxc name: HYB_GGA_XC_WB97 (id=463) + GauXC_Functional_wB97, + + /// @brief wB97X range-separated functional + /// - J.-D. Chai and M. Head-Gordon., J. Chem. Phys. 128, 084106 (2008) (doi: 10.1063/1.2834918) + /// - libxc name: HYB_GGA_XC_WB97X (id=464) + GauXC_Functional_wB97X, + + /// @brief wB97X-D range-separated functional + /// - J.-D. Chai and M. Head-Gordon., Phys. Chem. Chem. Phys. 10, 6615-6620 (2008) (doi: 10.1039/B810189B) + /// - libxc name: HYB_GGA_XC_WB97X_D (id=471) + GauXC_Functional_wB97XD, + + /// @brief wB97X-D3 range-separated functional + /// - Y.-S. Lin, G.-D. Li, S.-P. Mao, and J.-D. Chai., J. Chem. Theory Comput. 9, 263-272 (2013) (doi: 10.1021/ct300715s) + /// - libxc name: HYB_GGA_XC_WB97X_D3 (id=399) + GauXC_Functional_wB97XD3, + + /// @brief Long-range corrected PBE (LC-wPBE) by Vydrov and Scuseria + /// - O. A. Vydrov and G. E. Scuseria., J. Chem. Phys. 125, 234109 (2006) (doi: 10.1063/1.2409292) + /// - libxc name: HYB_GGA_XC_LC_WPBE (id=478) + GauXC_Functional_LCwPBE, + + /// @brief X3LYP + /// - X. Xu and W. A. Goddard., Proc. Natl. Acad. Sci. U. S. A. 101, 2673 (2004) (doi: 10.1073/pnas.0308730100) + /// - libxc name: HYB_GGA_XC_X3LYP (id=411) + GauXC_Functional_X3LYP, + + /// @brief XLYP + /// - X. Xu and W. A. Goddard., Proc. Natl. Acad. Sci. U. S. A. 101, 2673 (2004) (doi: 10.1073/pnas.0308730100) + /// - libxc name: GGA_XC_XLYP (id=166) + GauXC_Functional_XLYP, + + /// @brief BHandH i.e. BHLYP + /// - A. D. Becke., J. Chem. Phys. 98, 1372 (1993) (doi: 10.1063/1.464304) + /// - Defined through Gaussian implementation. + /// - libxc name: HYB_GGA_XC_BHANDH (id=435) + GauXC_Functional_BHANDH, + + /// @brief Boese-Martin for kinetics + /// - A. D. Boese and J. M. L. Martin., J. Chem. Phys. 121, 3405 (2004) (doi: 10.1063/1.1774975) + /// - libxc names: HYB_MGGA_X_BMK (id=279) & GGA_C_BMK (id=280) + GauXC_Functional_BMK, + + /// @brief Becke 88 exchange and Perdew 86 based on VWN5 correlation, with more accurate value for ftilde + /// - A. D. Becke., Phys. Rev. A 38, 3098 (1988) (doi: 10.1103/PhysRevA.38.3098) + /// - J. P. Perdew., Phys. Rev. B 33, 8822 (1986) (doi: 10.1103/PhysRevB.33.8822) + /// - libxc names: GGA_X_B88 (id=106) & GGA_C_P86VWN_FT (id=253) + GauXC_Functional_BP86VWN, + + /// @brief Mixture of PW86 with BC95 + /// - A. D. Becke., J. Chem. Phys. 104, 1040 (1996) (doi: 10.1063/1.470829) + /// - libxc name: HYB_MGGA_XC_PW86B95 (id=442) + GauXC_Functional_PW86B95, + + /// @brief Perdew & Wang 86 exchange and PBE correlation + /// - J. P. Perdew and W. Yue., Phys. Rev. B 33, 8800 (1986) (doi: 10.1103/PhysRevB.33.8800) + /// - J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996) (doi: 10.1103/PhysRevLett.77.3865) + /// - J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997) (doi: 10.1103/PhysRevLett.78.1396) + /// - libxc names: GGA_X_PW86 (id=108) & GGA_C_PBE (id=130) + GauXC_Functional_PW86PBE, + + /// @brief r2SCAN0: r2SCAN hybrid like PBE0 with 25% exact exchange + /// - M. Bursch, H. Neugebauer, S. Ehlert, and S. Grimme., J. Chem. Phys. 156, 134105 (2022) (doi: 10.1063/5.0086040) + /// - libxc name: HYB_MGGA_XC_R2SCAN0 (id=660) + GauXC_Functional_R2SCAN0, + + /// @brief r2SCANh: r2SCAN hybrid like TPSSh with 10% exact exchange + /// - M. Bursch, H. Neugebauer, S. Ehlert, and S. Grimme., J. Chem. Phys. 156, 134105 (2022) (doi: 10.1063/5.0086040) + /// - libxc name: HYB_MGGA_XC_R2SCANH (id=659) + GauXC_Functional_R2SCANh, + + /// @brief r2SCAN50: r2SCAN hybrid like BHLYP with 50% exact exchange + /// - M. Bursch, H. Neugebauer, S. Ehlert, and S. Grimme., J. Chem. Phys. 156, 134105 (2022) (doi: 10.1063/5.0086040) + /// - libxc name: HYB_MGGA_XC_R2SCAN50 (id=661) + GauXC_Functional_R2SCAN50, + + /// @brief Minnesota 2005 hybrid functional + /// - Y. Zhao, N. E. Schultz, and D. G. Truhlar., J. Chem. Phys. 123, 161103 (2005) (doi: 10.1063/1.2126975) + /// - libxc names: HYB_MGGA_X_M05 (id=438) & MGGA_C_M05 (id=237) + GauXC_Functional_M05, + + /// @brief Minnesota 2008 hybrid functional + /// - Y. Zhao and D. G. Truhlar., Theor. Chem. Acc. 120, 215 (2008) (doi: 10.1007/s00214-007-0310-x) + /// - libxc names: HYB_MGGA_X_M06 (id=449) & MGGA_C_M06 (id=235) + GauXC_Functional_M06, + + /// @brief Minnesota M08 hybrid functional + /// - Y. Zhao and D. G. Truhlar., J. Chem. Theory Comput. 4, 1849 (2008) (doi: 10.1021/ct800246v) + /// - libxc names: HYB_MGGA_X_M08_HX (id=295) & MGGA_C_M08_HX (id=78) + GauXC_Functional_M08HX, + + /// @brief Minnesota M08-SO hybrid exchange functional + /// - Y. Zhao and D. G. Truhlar., J. Chem. Theory Comput. 4, 1849 (2008) (doi: 10.1021/ct800246v) + /// - libxc names: HYB_MGGA_X_M08_SO (id=296) & MGGA_C_M08_SO (id=77) + GauXC_Functional_M08SO, + + /// @brief Minnesota M05-2X hybrid exchange functional + /// - Y. Zhao, N. E. Schultz, and D. G. Truhlar., J. Chem. Theory Comput. 2, 364 (2006) (doi: 10.1021/ct0502763) + /// - libxc names: HYB_MGGA_X_M05_2X (id=439) & MGGA_C_M05_2X (id=238) + GauXC_Functional_M052X, + + /// @brief Minnesota M06-SX short-range hybrid exchange functional + /// - Y. Wang, P. Verma, L. Zhang, Y. Li, Z. Liu, D. G. Truhlar, and X. He., Proc. Natl. Acad. Sci. U. S. A. 117, 2294–2301 (2020) (doi: 10.1073/pnas.1913699117) + /// - libxc names: HYB_MGGA_X_M06_SX (id=310) & MGGA_C_M06_SX (id=311) + GauXC_Functional_M06SX, + + /// @brief Minnesota CF22D hybrid exchange functional + /// - Y. Liu, C. Zhang, Z. Liu, D. G. Truhlar, Y. Wang, and X. He., Nature Computational Science 3, 48–58 (2022) (doi: 10.1038/s43588-022-00371-5) + /// - libxc names: HYB_MGGA_X_CF22D (id=340) & MGGA_C_CF22D (id=341) + GauXC_Functional_CF22D, + + /// @brief Hybrid based on SOGGA11 form + /// - R. Peverati and D. G. Truhlar., J. Chem. Phys. 135, 191102 (2011) (doi: 10.1063/1.3663871) + /// - libxc names: HYB_GGA_X_SOGGA11_X (id=426) & GGA_C_SOGGA11_X (id=159) + GauXC_Functional_SOGGA11X, + + /// @brief Minnesota M06-HF hybrid exchange functional + /// - Y. Zhao and D. G. Truhlar., J. Phys. Chem. A 110, 13126 (2006) (doi: 10.1021/jp066479k) + /// - libxc names: HYB_MGGA_X_M06_HF (id=444) & MGGA_C_M06_HF (id=234) + GauXC_Functional_M06HF, + + /// @brief Minnesota M11 hybrid exchange functional + /// - R. Peverati and D. G. Truhlar., J. Phys. Chem. Lett. 2, 2810 (2011) (doi: 10.1021/jz201170d) + /// - libxc names: HYB_MGGA_X_M11 (id=297) & MGGA_C_M11 (id=76) + GauXC_Functional_M11, + + /// @brief Minnesota MN12-L exchange functional + /// - R. Peverati and D. G. Truhlar., Phys. Chem. Chem. Phys. 14, 13171 (2012) (doi: 10.1039/C2CP42025B) + /// - libxc names: MGGA_X_MN12_L (id=227) & MGGA_C_MN12_L (id=74) + GauXC_Functional_MN12L, + + /// @brief Minnesota MN12-SX hybrid exchange functional + /// - R. Peverati and D. G. Truhlar., Phys. Chem. Chem. Phys. 14, 16187 (2012) (doi: 10.1039/C2CP42576A) + /// - libxc names: HYB_MGGA_X_MN12_SX (id=248) & MGGA_C_MN12_SX (id=73) + GauXC_Functional_MN12SX, + + /// @brief Minnesota MN15 correlation functional + /// - H. S. Yu, X. He, S. L. Li, and D. G. Truhlar., Chem. Sci. 7, 5032-5051 (2016) (doi: 10.1039/C6SC00705H) + /// - libxc names: HYB_MGGA_X_MN15 (id=268) & MGGA_C_MN15 (id=269) + GauXC_Functional_MN15, + + /// @brief Minnesota MN15-L exchange functional + /// - H. S. Yu, X. He, and D. G. Truhlar., J. Chem. Theory Comput. 12, 1280-1293 (2016) (doi: 10.1021/acs.jctc.5b01082) + /// - libxc names: MGGA_X_MN15_L (id=260) & MGGA_C_MN15_L (id=261) + GauXC_Functional_MN15L, + + /// @brief Revised Minnesota 2006 meta-GGA functional + /// - Y. Wang, X. Jin, H. S. Yu, D. G. Truhlar, and X. He., Proc. Natl. Acad. Sci. U. S. A. 114, 8487-8492 (2017) (doi: 10.1073/pnas.1705670114) + /// - libxc names: MGGA_X_REVM06_L (id=293) & MGGA_C_REVM06_L (id=294) + GauXC_Functional_revM06L, +}; + +/** + * @brief GauXC C API Functional handle. + */ +typedef struct GauXCFunctional { + GauXCHeader hdr; ///< Header for internal use. + void* ptr; ///< Pointer to the Functional instance. +} GauXCFunctional; + +/** + * @brief Create a GauXCFunctional from a string specification. + * @param status Pointer to GauXCStatus for error handling. + * @param functional_spec String specification of the functional. + * @param polarized Whether the functional is spin-polarized. + * @return A handle to the created GauXCFunctional. + */ +GauXCFunctional gauxc_functional_from_string( + GauXCStatus* status, + const char* functional_spec, + bool polarized +); + +/** + * @brief Create a GauXCFunctional from a GauXC_Functional enum. + * @param status Pointer to GauXCStatus for error handling. + * @param functional_type The type of functional to create. + * @param polarized Whether the functional is spin-polarized. + * @return A handle to the created GauXCFunctional. + */ +GauXCFunctional gauxc_functional_from_enum( + GauXCStatus* status, + enum GauXC_Functional functional_type, + bool polarized +); + +/** + * @brief Delete a GauXCFunctional handle. + * @param status Pointer to GauXCStatus for error handling. + * @param functional The GauXCFunctional handle to delete. + */ +void gauxc_functional_delete( + GauXCStatus* status, + GauXCFunctional* functional +); + +#ifdef __cplusplus +} // extern "C" +} // namespace GauXC::C +#endif \ No newline at end of file diff --git a/include/gauxc/gauxc_config.hpp.in b/include/gauxc/gauxc_config.h.in similarity index 86% rename from include/gauxc/gauxc_config.hpp.in rename to include/gauxc/gauxc_config.h.in index 86fe7485..992d1b7c 100644 --- a/include/gauxc/gauxc_config.hpp.in +++ b/include/gauxc/gauxc_config.h.in @@ -11,6 +11,7 @@ */ #pragma once +#cmakedefine GAUXC_HAS_C #cmakedefine GAUXC_HAS_HOST #cmakedefine GAUXC_HAS_CUDA #cmakedefine GAUXC_HAS_HIP @@ -31,10 +32,4 @@ #ifdef GAUXC_HAS_DEVICE #cmakedefine GAUXC_GPU_XC_MAX_AM @GAUXC_GPU_XC_MAX_AM@ #cmakedefine GAUXC_GPU_SNLINK_MAX_AM @GAUXC_GPU_SNLINK_MAX_AM@ -#endif - -#if defined(__CUDACC__) || defined(__HIPCC__) - #define HOST_DEVICE_ACCESSIBLE __host__ __device__ -#else - #define HOST_DEVICE_ACCESSIBLE -#endif +#endif \ No newline at end of file diff --git a/include/gauxc/gauxc_config.hpp b/include/gauxc/gauxc_config.hpp new file mode 100644 index 00000000..ac648d07 --- /dev/null +++ b/include/gauxc/gauxc_config.hpp @@ -0,0 +1,20 @@ +/** + * GauXC Copyright (c) 2020-2024, The Regents of the University of California, + * through Lawrence Berkeley National Laboratory (subject to receipt of + * any required approvals from the U.S. Dept. of Energy). + * + * (c) 2024-2025, Microsoft Corporation + * + * All rights reserved. + * + * See LICENSE.txt for details + */ +#pragma once + +#include + +#if defined(__CUDACC__) || defined(__HIPCC__) + #define HOST_DEVICE_ACCESSIBLE __host__ __device__ +#else + #define HOST_DEVICE_ACCESSIBLE +#endif \ No newline at end of file diff --git a/include/gauxc/grid_factory.hpp b/include/gauxc/grid_factory.hpp index ecf65526..b2ed0a8d 100644 --- a/include/gauxc/grid_factory.hpp +++ b/include/gauxc/grid_factory.hpp @@ -11,6 +11,7 @@ */ #pragma once #include +#include #include #include @@ -61,13 +62,6 @@ PrunedAtomicGridSpecification treutler_pruning_scheme( UnprunedAtomicGridSpecification ); -/// High-level specification of pruning schemes for atomic quadratures -enum class PruningScheme { - Unpruned, /// Unpruned atomic quadrature - Robust, /// The "Robust" scheme of Psi4 - Treutler /// The Treutler-Ahlrichs scheme -}; - /// Generate a pruning specification from a specificed pruning scheme and /// an unpruned grid specification PrunedAtomicGridSpecification create_pruned_spec( diff --git a/include/gauxc/load_balancer.h b/include/gauxc/load_balancer.h new file mode 100644 index 00000000..242d8220 --- /dev/null +++ b/include/gauxc/load_balancer.h @@ -0,0 +1,127 @@ +/** + * GauXC Copyright (c) 2020-2024, The Regents of the University of California, + * through Lawrence Berkeley National Laboratory (subject to receipt of + * any required approvals from the U.S. Dept. of Energy). + * + * (c) 2024-2025, Microsoft Corporation + * + * All rights reserved. + * + * See LICENSE.txt for details + */ +#pragma once + +#ifdef __cplusplus +#include +#include +#include +#else +#include +#include +#include +#endif +#include +#include +#include +#include +#include +#include +#include + +#ifdef __cplusplus +extern "C" { +namespace GauXC::C { +#endif + +/** + * @brief GauXC C API LoadBalancer handle. + */ +typedef struct GauXCLoadBalancer { + GauXCHeader hdr; ///< Header for internal use. + void* ptr; ///< Pointer to the LoadBalancer instance. + bool owned; ///< Whether this instance owns the LoadBalancer. +} GauXCLoadBalancer; + +/** + * @brief Delete a LoadBalancer instance. + * @param status Status object to capture any errors. + * @param lb Handle to the LoadBalancer to delete. + */ +extern void gauxc_load_balancer_delete( + GauXCStatus* status, + GauXCLoadBalancer* lb +); + +/** + * @brief GauXC C API LoadBalancerFactory handle. + */ +typedef struct GauXCLoadBalancerFactory { + GauXCHeader hdr; ///< Header for internal use. + void* ptr; ///< Pointer to the LoadBalancerFactory instance. +} GauXCLoadBalancerFactory; + +/** + * @brief Create a new LoadBalancerFactory instance. + * @param status Status object to capture any errors. + * @param ex Execution space. + * @param kernel_name Name of the load balancing kernel to use. + * @return Handle to the created LoadBalancerFactory. + */ +extern GauXCLoadBalancerFactory gauxc_load_balancer_factory_new( + GauXCStatus* status, + enum GauXC_ExecutionSpace ex, + const char* kernel_name +); + +/** + * @brief Delete a LoadBalancerFactory instance. + * @param status Status object to capture any errors. + * @param factory Handle to the LoadBalancerFactory to delete. + */ +extern void gauxc_load_balancer_factory_delete( + GauXCStatus* status, + GauXCLoadBalancerFactory* factory +); + +/** + * @brief Create a new LoadBalancer instance from a LoadBalancerFactory. + * @param status Status object to capture any errors. + * @param factory Handle to the LoadBalancerFactory. + * @param env Handle to the RuntimeEnvironment. + * @param mol Handle to the Molecule. + * @param mg Handle to the MolGrid. + * @param basis Handle to the BasisSet. + * @return Handle to the created LoadBalancer. + */ +extern GauXCLoadBalancer gauxc_load_balancer_factory_get_instance( + GauXCStatus* status, + const GauXCLoadBalancerFactory factory, + const GauXCRuntimeEnvironment env, + const GauXCMolecule mol, + const GauXCMolGrid mg, + const GauXCBasisSet basis +); + +/** + * @brief Create a new shared LoadBalancer instance from a LoadBalancerFactory. + * @param status Status object to capture any errors. + * @param factory Handle to the LoadBalancerFactory. + * @param env Handle to the RuntimeEnvironment. + * @param mol Handle to the Molecule. + * @param mg Handle to the MolGrid. + * @param basis Handle to the BasisSet. + * @return Handle to the created LoadBalancer. + */ +extern GauXCLoadBalancer gauxc_load_balancer_factory_get_shared_instance( + GauXCStatus* status, + const GauXCLoadBalancerFactory factory, + const GauXCRuntimeEnvironment env, + const GauXCMolecule mol, + const GauXCMolGrid mg, + const GauXCBasisSet basis +); + +#ifdef __cplusplus +} // namespace GauXC::C +} // extern "C" +#endif \ No newline at end of file diff --git a/include/gauxc/matrix.h b/include/gauxc/matrix.h new file mode 100644 index 00000000..2841e128 --- /dev/null +++ b/include/gauxc/matrix.h @@ -0,0 +1,129 @@ +/** + * GauXC Copyright (c) 2020-2024, The Regents of the University of California, + * through Lawrence Berkeley National Laboratory (subject to receipt of + * any required approvals from the U.S. Dept. of Energy). + * + * (c) 2024-2025, Microsoft Corporation + * + * All rights reserved. + * + * See LICENSE.txt for details + */ +#pragma once + +#ifdef __cplusplus +#include +#include +#else +#include +#include +#endif +#include +#include + +#ifdef __cplusplus +namespace GauXC::C { +extern "C" { +#endif + +/** + * @brief GauXC C API Matrix handle. + */ +typedef struct GauXCMatrix { + GauXCHeader hdr; ///< Header for internal use. + void* ptr; ///< Pointer to the Matrix instance. +} GauXCMatrix; + +/** + * @brief Create a new Matrix instance. + * @param status Status object to capture any errors. + * @return Handle to the newly created Matrix. + */ +extern GauXCMatrix gauxc_matrix_empty( + GauXCStatus* status +); + +/** + * @brief Create a new Matrix instance. + * @param status Status object to capture any errors. + * @param rows Number of rows in the matrix. + * @param cols Number of columns in the matrix. + * @return Handle to the newly created Matrix. + */ +extern GauXCMatrix gauxc_matrix_new( + GauXCStatus* status, + const size_t rows, + const size_t cols +); + +/** + * @brief Resize an existing Matrix instance. + * @param status Status object to capture any errors. + * @param matrix Handle to the Matrix to resize. + * @param rows New number of rows in the matrix. + * @param cols New number of columns in the matrix. + */ +extern void gauxc_matrix_resize( + GauXCStatus* status, + const GauXCMatrix matrix, + const size_t rows, + const size_t cols +); + +/** + * @brief Set all elements of the Matrix to zero. + * @param status Status object to capture any errors. + * @param matrix Handle to the Matrix to set to zero. + */ +extern void gauxc_matrix_set_zero( + GauXCStatus* status, + const GauXCMatrix matrix +); + +/** + * @brief Get the number of rows in the Matrix. + * @param status Status object to capture any errors. + * @param matrix Handle to the Matrix. + * @return Number of rows in the Matrix. + */ +extern size_t gauxc_matrix_rows( + GauXCStatus* status, + const GauXCMatrix matrix +); + +/** + * @brief Get the number of columns in the Matrix. + * @param status Status object to capture any errors. + * @param matrix Handle to the Matrix. + * @return Number of columns in the Matrix. + */ +extern size_t gauxc_matrix_cols( + GauXCStatus* status, + const GauXCMatrix matrix +); + +/** + * @brief Get a pointer to the underlying data of the Matrix. + * @param status Status object to capture any errors. + * @param matrix Handle to the Matrix. + * @return Pointer to the underlying data of the Matrix. + */ +extern double* gauxc_matrix_data( + GauXCStatus* status, + const GauXCMatrix matrix +); + +/** + * @brief Delete a Matrix instance. + * @param status Status object to capture any errors. + * @param matrix Handle to the Matrix to delete. + */ +extern void gauxc_matrix_delete( + GauXCStatus* status, + GauXCMatrix* matrix +); + +#ifdef __cplusplus +} // namespace GauXC::C +} // extern "C" +#endif \ No newline at end of file diff --git a/include/gauxc/molecular_weights.h b/include/gauxc/molecular_weights.h new file mode 100644 index 00000000..843b9eb4 --- /dev/null +++ b/include/gauxc/molecular_weights.h @@ -0,0 +1,130 @@ +/** + * GauXC Copyright (c) 2020-2024, The Regents of the University of California, + * through Lawrence Berkeley National Laboratory (subject to receipt of + * any required approvals from the U.S. Dept. of Energy). + * + * (c) 2024-2025, Microsoft Corporation + * + * All rights reserved. + * + * See LICENSE.txt for details + */ +#pragma once + +#ifdef __cplusplus +#include +#include +#else +#include +#include +#endif +#include +#include +#include +#include + +#ifdef __cplusplus +namespace GauXC::C { +extern "C" { +#endif + +/** + * @brief GauXC C API MolecularWeightsSettings representation. + */ +typedef struct GauXCMolecularWeightsSettings { + enum GauXC_XCWeightAlg weight_alg; ///< Weight partitioning scheme + bool becke_size_adjustment; ///< Whether to use Becke size adjustments +} GauXCMolecularWeightsSettings; + +/** + * @brief GauXC C API MolecularWeights handle. + */ +typedef struct GauXCMolecularWeights { + GauXCHeader hdr; ///< Header for internal use. + void* ptr; ///< Pointer to the MolecularWeights instance. + bool owned; ///< Whether this instance owns the MolecularWeights. +} GauXCMolecularWeights; + +/** + * @brief Delete a MolecularWeights instance. + * @param status Status object to capture any errors. + * @param mw Handle to the MolecularWeights to delete. + */ +extern void gauxc_molecular_weights_delete( + GauXCStatus* status, + GauXCMolecularWeights* mw +); + +/** + * @brief Apply molecular weights to a LoadBalancer's tasks. + * @param status Status object to capture any errors. + * @param mw Handle to the MolecularWeights. + * @param lb Handle to the LoadBalancer. + */ +extern void gauxc_molecular_weights_modify_weights( + GauXCStatus* status, + const GauXCMolecularWeights mw, + const GauXCLoadBalancer lb +); + +/** + * @brief GauXC C API MolecularWeightsFactory handle. + */ +typedef struct GauXCMolecularWeightsFactory { + GauXCHeader hdr; ///< Header for internal use. + void* ptr; ///< Pointer to the MolecularWeightsFactory instance. +} GauXCMolecularWeightsFactory; + +/** + * @brief Create a new MolecularWeightsFactory instance. + * @param status Status object to capture any errors. + * @param ex Execution space. + * @param local_work_kernel_name Name of the LocalWorkDriver kernel to use. + * @param settings Settings for the MolecularWeights calculation. + * @return Handle to the created MolecularWeightsFactory. + */ +extern GauXCMolecularWeightsFactory gauxc_molecular_weights_factory_new( + GauXCStatus* status, + enum GauXC_ExecutionSpace ex, + const char* local_work_kernel_name, + GauXCMolecularWeightsSettings settings +); + +/** + * @brief Delete a MolecularWeightsFactory instance. + * @param status Status object to capture any errors. + * @param factory Handle to the MolecularWeightsFactory to delete. + */ +extern void gauxc_molecular_weights_factory_delete( + GauXCStatus* status, + GauXCMolecularWeightsFactory* factory +); + +/** + * @brief Get MolecularWeights instance from a MolecularWeightsFactory. + * @param status Status object to capture any errors. + * @param factory Handle to the MolecularWeightsFactory. + * @return Handle to the created MolecularWeights. + */ +extern GauXCMolecularWeights gauxc_molecular_weights_factory_get_instance( + GauXCStatus* status, + const GauXCMolecularWeightsFactory factory +); + +/** + * @brief Get shared MolecularWeights instance from a MolecularWeightsFactory. + * @param status Status object to capture any errors. + * @param factory Handle to the MolecularWeightsFactory. + * @return Handle to the created MolecularWeights. + */ +extern GauXCMolecularWeights gauxc_molecular_weights_factory_get_shared_instance( + GauXCStatus* status, + const GauXCMolecularWeightsFactory factory +); + + + +#ifdef __cplusplus +} // extern "C" +} // namespace GauXC::C +#endif \ No newline at end of file diff --git a/include/gauxc/molecule.h b/include/gauxc/molecule.h new file mode 100644 index 00000000..bfdd4a6b --- /dev/null +++ b/include/gauxc/molecule.h @@ -0,0 +1,87 @@ +/** + * GauXC Copyright (c) 2020-2024, The Regents of the University of California, + * through Lawrence Berkeley National Laboratory (subject to receipt of + * any required approvals from the U.S. Dept. of Energy). + * + * (c) 2024-2025, Microsoft Corporation + * + * All rights reserved. + * + * See LICENSE.txt for details + */ +#pragma once + +#ifdef __cplusplus +#include +#include +#include +#else +#include +#include +#include +#endif +#include +#include +#include + +#ifdef __cplusplus +namespace GauXC::C { +extern "C" { +#endif + +/** + * @brief GauXC C API Molecule handle. + */ +typedef struct GauXCMolecule { + GauXCHeader hdr; ///< Header for internal use. + void* ptr; ///< Pointer to the Molecule instance. +} GauXCMolecule; + +/** + * @brief Create a new empty Molecule instance. + * @param status Status object to capture any errors. + * @return Handle to the created Molecule. + */ +extern GauXCMolecule gauxc_molecule_new(GauXCStatus* status); + +/** + * @brief Create a new Molecule instance from an array of Atoms. + * @param status Status object to capture any errors. + * @param atoms Pointer to an array of GauXCAtom. + * @param natoms Number of atoms in the array. + * @return Handle to the created Molecule. + */ +extern GauXCMolecule gauxc_molecule_new_from_atoms(GauXCStatus* status, GauXCAtom* atoms, size_t natoms ); + +/** + * @brief Delete a Molecule instance. + * @param status Status object to capture any errors. + * @param mol Handle to the Molecule to delete. + */ +extern void gauxc_molecule_delete(GauXCStatus* status, GauXCMolecule* mol ); + +/** + * @brief Get the number of atoms in the Molecule. + * @param status Status object to capture any errors. + * @param mol Handle to the Molecule. + * @return Number of atoms in the Molecule. + */ +extern size_t gauxc_molecule_natoms(GauXCStatus* status, const GauXCMolecule mol ); + +/** + * @brief Check if two Molecule instances are equal. + * @param status Status object to capture any errors. + * @param mol1 Handle to the first Molecule. + * @param mol2 Handle to the second Molecule. + * @return true if the Molecules are equal, false otherwise. + */ +extern bool gauxc_molecule_equal( + GauXCStatus* status, + const GauXCMolecule mol1, + const GauXCMolecule mol2 +); + +#ifdef __cplusplus +} // extern "C" +} // namespace GauXC::C +#endif \ No newline at end of file diff --git a/include/gauxc/molgrid.h b/include/gauxc/molgrid.h new file mode 100644 index 00000000..7445e7e2 --- /dev/null +++ b/include/gauxc/molgrid.h @@ -0,0 +1,69 @@ +/** + * GauXC Copyright (c) 2020-2024, The Regents of the University of California, + * through Lawrence Berkeley National Laboratory (subject to receipt of + * any required approvals from the U.S. Dept. of Energy). + * + * (c) 2024-2025, Microsoft Corporation + * + * All rights reserved. + * + * See LICENSE.txt for details + */ +#pragma once + +#ifdef __cplusplus +#include +#else +#include +#endif +#include +#include +#include +#include + +#ifdef __cplusplus +extern "C" { +namespace GauXC::C { +#endif + +/** + * @brief GauXC C API MolGrid handle. + */ +typedef struct GauXCMolGrid { + GauXCHeader hdr; ///< Header for internal use. + void* ptr; ///< Pointer to the MolGrid instance. +} GauXCMolGrid; + +/** + * @brief Create a new MolGrid instance from atomic grids. + * @param status Status object to capture any errors. + * @param mol Handle to the Molecule. + * @param pruning_scheme Pruning scheme to use. + * @param batchsize Batch size for grid generation. + * @param radial_quad Radial quadrature scheme to use. + * @param grid_size Default atomic grid size to use. + * @return Handle to the created MolGrid. + */ +extern GauXCMolGrid gauxc_molgrid_new_default( + GauXCStatus* status, + const GauXCMolecule mol, + enum GauXC_PruningScheme pruning_scheme, + int64_t batchsize, + enum GauXC_RadialQuad radial_quad, + enum GauXC_AtomicGridSizeDefault grid_size +); + +/** + * @brief Delete a MolGrid instance. + * @param status Status object to capture any errors. + * @param molgrid Handle to the MolGrid to delete. + */ +extern void gauxc_molgrid_delete( + GauXCStatus* status, + GauXCMolGrid* molgrid +); + +#ifdef __cplusplus +} // namespace GauXC::C +} // extern "C" +#endif \ No newline at end of file diff --git a/include/gauxc/runtime_environment.h b/include/gauxc/runtime_environment.h new file mode 100644 index 00000000..5631fb8b --- /dev/null +++ b/include/gauxc/runtime_environment.h @@ -0,0 +1,114 @@ +/** + * GauXC Copyright (c) 2020-2024, The Regents of the University of California, + * through Lawrence Berkeley National Laboratory (subject to receipt of + * any required approvals from the U.S. Dept. of Energy). + * + * (c) 2024-2025, Microsoft Corporation + * + * All rights reserved. + * + * See LICENSE.txt for details + */ +#pragma once + +#ifdef __cplusplus +#include +#else +#include +#endif +#include +#include +#include + +#ifdef __cplusplus +extern "C" { +namespace GauXC::C { +#endif + +/** + * @brief GauXC C API RuntimeEnvironment handle. + */ +typedef struct GauXCRuntimeEnvironment { + GauXCHeader hdr; ///< Header for internal use. + void* ptr; ///< Pointer to the RuntimeEnvironment instance. +#ifdef GAUXC_HAS_DEVICE + void* device_ptr; ///< Pointer to the DeviceRuntimeEnvironment instance (if applicable). +#endif +} GauXCRuntimeEnvironment; + +/** + * @brief Create a new RuntimeEnvironment instance. + * @param status Status object to capture any errors. + * @param comm MPI Communicator (if applicable). + * @return Handle to the created RuntimeEnvironment. + */ +GauXCRuntimeEnvironment gauxc_runtime_environment_new( + GauXCStatus* status + GAUXC_MPI_CODE(, MPI_Comm comm) +); + +/** + * @brief Delete a RuntimeEnvironment instance. + * @param status Status object to capture any errors. + * @param env Handle to the RuntimeEnvironment to delete. + */ +extern void gauxc_runtime_environment_delete( + GauXCStatus* status, + GauXCRuntimeEnvironment* env +); + +/** + * @brief Get the rank of the current process in the RuntimeEnvironment's communicator. + * @param status Status object to capture any errors. + * @param env Handle to the RuntimeEnvironment. + * @return Rank of the current process. + */ +extern int gauxc_runtime_environment_comm_rank( + GauXCStatus* status, + const GauXCRuntimeEnvironment env +); +/** + * @brief Get the size of the RuntimeEnvironment's communicator. + * @param status Status object to capture any errors. + * @param env Handle to the RuntimeEnvironment. + * @return Size of the communicator. + */ +extern int gauxc_runtime_environment_comm_size( + GauXCStatus* status, + const GauXCRuntimeEnvironment env +); + +#ifdef GAUXC_HAS_DEVICE +/** + * @brief Create new DeviceRuntimeEnvironment instance. + * @param status Status object to capture any errors. + * @param comm MPI Communicator (if applicable). + * @param fill_fraction Fraction of device memory to use. + * @return Handle to the created DeviceRuntimeEnvironment. + */ +GauXCRuntimeEnvironment gauxc_device_runtime_environment_new( + GauXCStatus* status, + GAUXC_MPI_CODE(MPI_Comm comm,) + double fill_fraction +); + +/** + * @brief Create new DeviceRuntimeEnvironment instance. + * @param status Status object to capture any errors. + * @param comm MPI Communicator (if applicable). + * @param mem Pointer to preallocated device memory. + * @param mem_sz Size of preallocated device memory. + * @return Handle to the created DeviceRuntimeEnvironment. + */ +GauXCRuntimeEnvironment gauxc_device_runtime_environment_new_mem( + GauXCStatus* status, + GAUXC_MPI_CODE(MPI_Comm comm,) + void* mem, + size_t mem_sz +); +#endif + +#ifdef __cplusplus +} // namespace GauXC::C +} // extern "C" +#endif \ No newline at end of file diff --git a/include/gauxc/shell.h b/include/gauxc/shell.h new file mode 100644 index 00000000..092f9393 --- /dev/null +++ b/include/gauxc/shell.h @@ -0,0 +1,43 @@ +/** + * GauXC Copyright (c) 2020-2024, The Regents of the University of California, + * through Lawrence Berkeley National Laboratory (subject to receipt of + * any required approvals from the U.S. Dept. of Energy). + * + * (c) 2024-2025, Microsoft Corporation + * + * All rights reserved. + * + * See LICENSE.txt for details + */ +#pragma once + +#ifdef __cplusplus +#include +#include +#else +#include +#include +#endif + +#ifdef __cplusplus +extern "C" { +namespace GauXC::C { +#endif + +/** + * @brief GauXC C API shell representation. + */ +typedef struct GauXCShell { + int32_t l; ///< Angular momentum. + bool pure; ///< Spherical (true) or Cartesian (false) functions. + int32_t nprim; ///< Number of primitives. + double exponents[32]; ///< Pointer to array of primitive exponents. + double coefficients[32]; ///< Pointer to array of contraction coefficients. + double origin[3]; ///< Shell origin. + double shell_tolerance; ///< Shell tolerance. +} GauXCShell; + +#ifdef __cplusplus +} // namespace GauXC::C +} // extern "C" +#endif \ No newline at end of file diff --git a/include/gauxc/status.h b/include/gauxc/status.h new file mode 100644 index 00000000..c682c379 --- /dev/null +++ b/include/gauxc/status.h @@ -0,0 +1,33 @@ +/** + * GauXC Copyright (c) 2020-2024, The Regents of the University of California, + * through Lawrence Berkeley National Laboratory (subject to receipt of + * any required approvals from the U.S. Dept. of Energy). + * + * (c) 2024-2025, Microsoft Corporation + * + * All rights reserved. + * + * See LICENSE.txt for details + */ +#pragma once + +#ifdef __cplusplus +extern "C" { +namespace GauXC::C { +#endif + +typedef struct GauXCStatus { + int code; + char* message; +} GauXCStatus; + +/** + * @brief Delete a GauXCStatus object. + * @param status Pointer to the GauXCStatus object to delete. + */ +extern void gauxc_status_delete(GauXCStatus* status); + +#ifdef __cplusplus +} // namespace GauXC::C +} // extern "C" +#endif \ No newline at end of file diff --git a/include/gauxc/types.h b/include/gauxc/types.h new file mode 100644 index 00000000..01998c97 --- /dev/null +++ b/include/gauxc/types.h @@ -0,0 +1,73 @@ +/** + * GauXC Copyright (c) 2020-2024, The Regents of the University of California, + * through Lawrence Berkeley National Laboratory (subject to receipt of + * any required approvals from the U.S. Dept. of Energy). + * + * (c) 2024-2025, Microsoft Corporation + * + * All rights reserved. + * + * See LICENSE.txt for details + */ +#pragma once + +#ifdef __cplusplus +#include +#else +#include +#endif +#include + +#ifdef __cplusplus +namespace GauXC::C { +extern "C" { +#endif + +enum GauXC_Type { + GauXC_Type_Molecule = 1, + GauXC_Type_BasisSet = 2, + GauXC_Type_MolGrid = 3, + GauXC_Type_RuntimeEnvironment = 4, + GauXC_Type_LoadBalancer = 5, + GauXC_Type_LoadBalancerFactory = 6, + GauXC_Type_MolecularWeights = 7, + GauXC_Type_MolecularWeightsFactory = 8, + GauXC_Type_Functional = 9, + GauXC_Type_Integrator = 10, + GauXC_Type_IntegratorFactory = 11, + GauXC_Type_Matrix = 12 +}; + +/** + * @brief GauXC C API Header for all GauXC objects. + */ +typedef struct GauXCHeader { + enum GauXC_Type type; ///< Type of the GauXC object. +} GauXCHeader; + +/** + * @brief Delete a GauXC object. + * @param status Status object to capture any errors. + * @param ptr Pointer to the GauXC object to delete. + */ +extern void gauxc_object_delete( + GauXCStatus* status, + void** ptr +); + +/** + * @brief Delete all GauXC objects. + * @param status Status object to capture any errors. + * @param ptrs Array of GauXCHeader objects. + * @param nptrs Number of pointers in the array. + */ +extern void gauxc_objects_delete( + GauXCStatus* status, + void** ptrs, + size_t nptrs +); + +#ifdef __cplusplus +} // extern "C" +} // namespace GauXC::C +#endif \ No newline at end of file diff --git a/include/gauxc/util/c_basisset.hpp b/include/gauxc/util/c_basisset.hpp new file mode 100644 index 00000000..ec27bd3b --- /dev/null +++ b/include/gauxc/util/c_basisset.hpp @@ -0,0 +1,47 @@ +/** + * GauXC Copyright (c) 2020-2024, The Regents of the University of California, + * through Lawrence Berkeley National Laboratory (subject to receipt of + * any required approvals from the U.S. Dept. of Energy). + * + * (c) 2024-2025, Microsoft Corporation + * + * All rights reserved. + * + * See LICENSE.txt for details + */ +#pragma once + +#include +#include +#include +#include + +namespace GauXC::detail { +static inline BasisSet* get_basisset_ptr(C::GauXCBasisSet basis) noexcept { + return static_cast*>(basis.ptr); +} +static inline Shell convert_shell(C::GauXCShell shell, bool normalize) noexcept { + Shell::prim_array alpha{}; + Shell::prim_array coeff{}; + Shell::cart_array O{0.0, 0.0, 0.0}; + + for( int32_t i = 0; i < shell.nprim; ++i ) { + alpha[i] = shell.exponents[i]; + coeff[i] = shell.coefficients[i]; + } + for( int32_t i = 0; i < 3; ++i ) { + O[i] = shell.origin[i]; + } + + Shell sh{ PrimSize{shell.nprim}, + AngularMomentum{shell.l}, + SphericalType{shell.pure}, + alpha, coeff, O, normalize }; + + if (shell.shell_tolerance >= 0.0) { + sh.set_shell_tolerance( shell.shell_tolerance ); + } + + return sh; +} +} // namespace GauXC::detail \ No newline at end of file diff --git a/include/gauxc/util/c_functional.hpp b/include/gauxc/util/c_functional.hpp new file mode 100644 index 00000000..a23623db --- /dev/null +++ b/include/gauxc/util/c_functional.hpp @@ -0,0 +1,20 @@ +/** + * GauXC Copyright (c) 2020-2024, The Regents of the University of California, + * through Lawrence Berkeley National Laboratory (subject to receipt of + * any required approvals from the U.S. Dept. of Energy). + * + * (c) 2024-2025, Microsoft Corporation + * + * All rights reserved. + * + * See LICENSE.txt for details + */ +#pragma once +#include +#include + +namespace GauXC::detail { +static inline functional_type* get_functional_ptr(C::GauXCFunctional mol) noexcept { + return static_cast(mol.ptr); +} +} \ No newline at end of file diff --git a/include/gauxc/util/c_load_balancer.hpp b/include/gauxc/util/c_load_balancer.hpp new file mode 100644 index 00000000..2c701357 --- /dev/null +++ b/include/gauxc/util/c_load_balancer.hpp @@ -0,0 +1,27 @@ +/** + * GauXC Copyright (c) 2020-2024, The Regents of the University of California, + * through Lawrence Berkeley National Laboratory (subject to receipt of + * any required approvals from the U.S. Dept. of Energy). + * + * (c) 2024-2025, Microsoft Corporation + * + * All rights reserved. + * + * See LICENSE.txt for details + */ +#pragma once + +#include +#include + +namespace GauXC::detail { +static inline LoadBalancer* get_load_balancer_ptr(C::GauXCLoadBalancer lb) noexcept { + return static_cast(lb.ptr); +} +static inline std::shared_ptr* get_load_balancer_shared(C::GauXCLoadBalancer lb) noexcept { + return static_cast*>(lb.ptr); +} +static inline LoadBalancerFactory* get_load_balancer_factory_ptr(C::GauXCLoadBalancerFactory lbf) noexcept { + return static_cast(lbf.ptr); +} +} \ No newline at end of file diff --git a/include/gauxc/util/c_matrix.hpp b/include/gauxc/util/c_matrix.hpp new file mode 100644 index 00000000..8ca3c347 --- /dev/null +++ b/include/gauxc/util/c_matrix.hpp @@ -0,0 +1,162 @@ +/** + * GauXC Copyright (c) 2020-2024, The Regents of the University of California, + * through Lawrence Berkeley National Laboratory (subject to receipt of + * any required approvals from the U.S. Dept. of Energy). + * + * (c) 2024-2025, Microsoft Corporation + * + * All rights reserved. + * + * See LICENSE.txt for details + */ +#pragma once + +#include +#include + +namespace GauXC::detail { + +class CMatrix { +public: + using value_type = double; + + /** + * @brief Default constructor creates a 0x0 matrix + */ + CMatrix() noexcept : rows_(0), cols_(0), data_(nullptr) {} + + /** + * @brief Construct a new CMatrix object + * @param rows Number of rows + * @param cols Number of columns + */ + CMatrix(size_t rows, size_t cols) + : rows_(rows), cols_(cols), data_(new value_type[rows * cols]()) {} + + /** + * @brief Destroy the CMatrix object + */ + ~CMatrix() noexcept { + delete[] data_; // delete[] on nullptr is safe + } + + /** + * @brief Copy constructor + * @param other CMatrix to copy from + */ + CMatrix(const CMatrix& other) + : rows_(other.rows_), cols_(other.cols_), data_(nullptr) { + if (other.data_ && rows_ * cols_ > 0) { + data_ = new value_type[rows_ * cols_]; + std::copy(other.data_, other.data_ + rows_ * cols_, data_); + } + } + + /** + * @brief Copy assignment operator + * @param other CMatrix to copy from + * @return CMatrix& Reference to this + */ + CMatrix& operator=(const CMatrix& other) { + if (this != &other) { + // Always clean up if sizes differ OR if other has no data + if (rows_ * cols_ != other.rows_ * other.cols_ || !other.data_) { + delete[] data_; + data_ = nullptr; + } + rows_ = other.rows_; + cols_ = other.cols_; + if (other.data_ && rows_ * cols_ > 0) { + if (!data_) { + data_ = new value_type[rows_ * cols_]; + } + std::copy(other.data_, other.data_ + rows_ * cols_, data_); + } + } + return *this; + } + + /** + * @brief Move constructor + * @param other CMatrix to move from + */ + CMatrix(CMatrix&& other) noexcept + : rows_(other.rows_), cols_(other.cols_), data_(other.data_) { + other.rows_ = 0; + other.cols_ = 0; + other.data_ = nullptr; + } + + // Move assignment + /** + * @brief Move assignment operator + * @param other CMatrix to move from + * @return CMatrix& Reference to this + */ + CMatrix& operator=(CMatrix&& other) noexcept { + if (this != &other) { + delete[] data_; + rows_ = other.rows_; + cols_ = other.cols_; + data_ = other.data_; + other.rows_ = 0; + other.cols_ = 0; + other.data_ = nullptr; + } + return *this; + } + + /** + * @brief Get pointer to raw data + * @return value_type* Pointer to data + */ + value_type* data() noexcept { return data_; } + /** + * @brief Get pointer to raw data (const) + * @return const value_type* Pointer to data + */ + const value_type* data() const noexcept { return data_; } + /** + * @brief Get number of rows + * @return size_t Number of rows + */ + size_t rows() const noexcept { return rows_; } + /** + * @brief Get number of columns + * @return size_t Number of columns + */ + size_t cols() const noexcept { return cols_; } + + /** + * @brief Set all elements to zero + */ + void setZero() noexcept { + for (size_t i = 0; i < rows_ * cols_; ++i) + data_[i] = value_type(0); + } + + /** + * @brief Resize the matrix + * @param rows New number of rows + * @param cols New number of columns + */ + void resize(size_t rows, size_t cols) { + if (rows == rows_ && cols == cols_) return; + delete[] data_; + rows_ = rows; + cols_ = cols; + data_ = new value_type[rows * cols](); + } + +private: + size_t rows_ = 0; + size_t cols_ = 0; + value_type* data_ = nullptr; +}; + +static inline CMatrix* get_matrix_ptr(C::GauXCMatrix matrix) noexcept { + return static_cast(matrix.ptr); +} + + +} // namespace GauXC::detail \ No newline at end of file diff --git a/include/gauxc/util/c_molecular_weights.hpp b/include/gauxc/util/c_molecular_weights.hpp new file mode 100644 index 00000000..87fa65ab --- /dev/null +++ b/include/gauxc/util/c_molecular_weights.hpp @@ -0,0 +1,34 @@ +/** + * GauXC Copyright (c) 2020-2024, The Regents of the University of California, + * through Lawrence Berkeley National Laboratory (subject to receipt of + * any required approvals from the U.S. Dept. of Energy). + * + * (c) 2024-2025, Microsoft Corporation + * + * All rights reserved. + * + * See LICENSE.txt for details + */ +#pragma once + +#include +#include + +namespace GauXC::detail { +static inline MolecularWeights* get_molecular_weights_ptr(C::GauXCMolecularWeights mw) noexcept { + return static_cast(mw.ptr); +} +static inline std::shared_ptr* get_molecular_weights_shared(C::GauXCMolecularWeights mw) noexcept { + return static_cast*>(mw.ptr); +} +static inline MolecularWeightsFactory* get_molecular_weights_factory_ptr(C::GauXCMolecularWeightsFactory mwf) noexcept { + return static_cast(mwf.ptr); +} +static inline MolecularWeightsSettings +convert_molecular_weights_settings( const GauXC::C::GauXCMolecularWeightsSettings& c_settings ) { + MolecularWeightsSettings settings; + settings.weight_alg = static_cast( c_settings.weight_alg ); + settings.becke_size_adjustment = c_settings.becke_size_adjustment; + return settings; +} +} \ No newline at end of file diff --git a/include/gauxc/util/c_molecule.hpp b/include/gauxc/util/c_molecule.hpp new file mode 100644 index 00000000..acec43dd --- /dev/null +++ b/include/gauxc/util/c_molecule.hpp @@ -0,0 +1,23 @@ +/** + * GauXC Copyright (c) 2020-2024, The Regents of the University of California, + * through Lawrence Berkeley National Laboratory (subject to receipt of + * any required approvals from the U.S. Dept. of Energy). + * + * (c) 2024-2025, Microsoft Corporation + * + * All rights reserved. + * + * See LICENSE.txt for details + */ +#pragma once +#include +#include + +namespace GauXC::detail { +static inline Molecule* get_molecule_ptr(C::GauXCMolecule mol) noexcept { + return static_cast(mol.ptr); +} +static inline Atom convert_atom(C::GauXCAtom atom) noexcept { + return Atom{AtomicNumber(atom.Z), atom.x, atom.y, atom.z }; +} +} \ No newline at end of file diff --git a/include/gauxc/util/c_molgrid.hpp b/include/gauxc/util/c_molgrid.hpp new file mode 100644 index 00000000..402f30f4 --- /dev/null +++ b/include/gauxc/util/c_molgrid.hpp @@ -0,0 +1,21 @@ +/** + * GauXC Copyright (c) 2020-2024, The Regents of the University of California, + * through Lawrence Berkeley National Laboratory (subject to receipt of + * any required approvals from the U.S. Dept. of Energy). + * + * (c) 2024-2025, Microsoft Corporation + * + * All rights reserved. + * + * See LICENSE.txt for details + */ +#pragma once + +#include +#include + +namespace GauXC::detail { +static inline MolGrid* get_molgrid_ptr(C::GauXCMolGrid molgrid) noexcept { + return static_cast(molgrid.ptr); +} +} \ No newline at end of file diff --git a/include/gauxc/util/c_runtime_environment.hpp b/include/gauxc/util/c_runtime_environment.hpp new file mode 100644 index 00000000..9305edba --- /dev/null +++ b/include/gauxc/util/c_runtime_environment.hpp @@ -0,0 +1,31 @@ +/** + * GauXC Copyright (c) 2020-2024, The Regents of the University of California, + * through Lawrence Berkeley National Laboratory (subject to receipt of + * any required approvals from the U.S. Dept. of Energy). + * + * (c) 2024-2025, Microsoft Corporation + * + * All rights reserved. + * + * See LICENSE.txt for details + */ +#pragma once + +#include +#include + +namespace GauXC::detail { +static inline RuntimeEnvironment* get_runtime_environment_ptr(C::GauXCRuntimeEnvironment env) noexcept { +#ifdef GAUXC_HAS_DEVICE + void* ptr = env.device_ptr ? env.device_ptr : env.ptr; +#else + void* ptr = env.ptr; +#endif + return static_cast(ptr); +} +#ifdef GAUXC_HAS_DEVICE +static inline DeviceRuntimeEnvironment* get_device_runtime_environment_ptr(C::GauXCRuntimeEnvironment env) noexcept { + return static_cast(env.device_ptr); +} +#endif +} // namespace GauXC::detail \ No newline at end of file diff --git a/include/gauxc/util/c_status.hpp b/include/gauxc/util/c_status.hpp new file mode 100644 index 00000000..b2dea22d --- /dev/null +++ b/include/gauxc/util/c_status.hpp @@ -0,0 +1,26 @@ +/** + * GauXC Copyright (c) 2020-2024, The Regents of the University of California, + * through Lawrence Berkeley National Laboratory (subject to receipt of + * any required approvals from the U.S. Dept. of Energy). + * + * (c) 2024-2025, Microsoft Corporation + * + * All rights reserved. + * + * See LICENSE.txt for details + */ +#pragma once + +#include + +namespace GauXC::detail { + +static inline char* strdup(const char* str) { + if(str == nullptr) return nullptr; + size_t len = std::strlen(str); + char* copy = new char[len + 1]; + std::strcpy(copy, str); + return copy; +} + +} \ No newline at end of file diff --git a/include/gauxc/util/c_xc_integrator.hpp b/include/gauxc/util/c_xc_integrator.hpp new file mode 100644 index 00000000..9a456be9 --- /dev/null +++ b/include/gauxc/util/c_xc_integrator.hpp @@ -0,0 +1,65 @@ +/** + * GauXC Copyright (c) 2020-2024, The Regents of the University of California, + * through Lawrence Berkeley National Laboratory (subject to receipt of + * any required approvals from the U.S. Dept. of Energy). + * + * (c) 2024-2025, Microsoft Corporation + * + * All rights reserved. + * + * See LICENSE.txt for details + */ +#pragma once + +#include +#include +#include +#include +#include +#include + +namespace GauXC::detail { + +static inline XCIntegrator* get_xc_integrator_ptr(C::GauXCIntegrator integrator) noexcept { + return static_cast*>(integrator.ptr); +} +static inline std::shared_ptr>* get_xc_integrator_shared(C::GauXCIntegrator integrator) noexcept { + return static_cast>*>(integrator.ptr); +} +static inline XCIntegratorFactory* get_xc_integrator_factory_ptr(C::GauXCIntegratorFactory factory) noexcept { + return static_cast*>(factory.ptr); +} +static inline XCIntegrator get_integrator_instance( + C::GauXCIntegratorFactory factory, + C::GauXCFunctional functional, + C::GauXCLoadBalancer lb +) { + if (lb.owned) + return get_xc_integrator_factory_ptr(factory)->get_instance( + *get_functional_ptr(functional), + *get_load_balancer_ptr(lb) + ); + else + return get_xc_integrator_factory_ptr(factory)->get_instance( + *get_functional_ptr(functional), + **get_load_balancer_shared(lb) + ); +} +static inline std::shared_ptr> get_shared_integrator_instance( + C::GauXCIntegratorFactory factory, + C::GauXCFunctional functional, + C::GauXCLoadBalancer lb +) { + if (lb.owned) + return get_xc_integrator_factory_ptr(factory)->get_shared_instance( + *get_functional_ptr(functional), + *get_load_balancer_ptr(lb) + ); + else + return get_xc_integrator_factory_ptr(factory)->get_shared_instance( + *get_functional_ptr(functional), + **get_load_balancer_shared(lb) + ); +} + +} // namespace GauXC::detail \ No newline at end of file diff --git a/include/gauxc/util/mpi.h b/include/gauxc/util/mpi.h new file mode 100644 index 00000000..924d7a74 --- /dev/null +++ b/include/gauxc/util/mpi.h @@ -0,0 +1,23 @@ +/** + * GauXC Copyright (c) 2020-2024, The Regents of the University of California, + * through Lawrence Berkeley National Laboratory (subject to receipt of + * any required approvals from the U.S. Dept. of Energy). + * + * (c) 2024-2025, Microsoft Corporation + * + * All rights reserved. + * + * See LICENSE.txt for details + */ +#pragma once +#include + +#ifdef GAUXC_HAS_MPI + #define GAUXC_MPI_CODE(...) __VA_ARGS__ +#else + #define GAUXC_MPI_CODE(...) +#endif + +#ifdef GAUXC_HAS_MPI +#include +#endif \ No newline at end of file diff --git a/include/gauxc/util/mpi.hpp b/include/gauxc/util/mpi.hpp index 7875dd87..b06a8ac7 100644 --- a/include/gauxc/util/mpi.hpp +++ b/include/gauxc/util/mpi.hpp @@ -1,3 +1,14 @@ +/** + * GauXC Copyright (c) 2020-2024, The Regents of the University of California, + * through Lawrence Berkeley National Laboratory (subject to receipt of + * any required approvals from the U.S. Dept. of Energy). + * + * (c) 2024-2025, Microsoft Corporation + * + * All rights reserved. + * + * See LICENSE.txt for details + */ #pragma once #include diff --git a/include/gauxc/xc_integrator.h b/include/gauxc/xc_integrator.h new file mode 100644 index 00000000..9cbfa3a7 --- /dev/null +++ b/include/gauxc/xc_integrator.h @@ -0,0 +1,249 @@ +/** + * GauXC Copyright (c) 2020-2024, The Regents of the University of California, + * through Lawrence Berkeley National Laboratory (subject to receipt of + * any required approvals from the U.S. Dept. of Energy). + * + * (c) 2024-2025, Microsoft Corporation + * + * All rights reserved. + * + * See LICENSE.txt for details + */ +#pragma once + +#ifdef __cplusplus +#include +#include +#else +#include +#include +#endif +#include +#include +#include +#include +#include + +#ifdef __cplusplus +namespace GauXC::C { +extern "C" { +#endif + +/** + * @brief GauXC C API XCIntegrator handle. + */ +typedef struct GauXCIntegrator { + GauXCHeader hdr; ///< Header for internal use. + void* ptr; ///< Pointer to the XCIntegrator instance. + bool owned; ///< Whether this instance owns the XCIntegrator. +} GauXCIntegrator; + +/** + * @brief Delete an XCIntegrator instance. + * @param status Status object to capture any errors. + * @param integrator Handle to the XCIntegrator to delete. + */ +extern void gauxc_integrator_delete( + GauXCStatus* status, + GauXCIntegrator* integrator +); + +/** + * @brief GauXC C API XCIntegratorFactory handle. + */ +typedef struct GauXCIntegratorFactory { + GauXCHeader hdr; ///< Header for internal use. + void* ptr; ///< Pointer to the XCIntegratorFactory instance. +} GauXCIntegratorFactory; + +/** + * @brief Create a new XCIntegratorFactory instance. + * @param status Status object to capture any errors. + * @param execution_space Execution space to use. + * @param integrator_input_type Name of the integrator input type. + * @param integrator_kernel_name Name of the integrator kernel. + * @param local_work_kernel_name Name of the local work kernel. + * @param reduction_kernel_name Name of the reduction kernel. + * @return Handle to the created XCIntegratorFactory. + */ +extern GauXCIntegratorFactory gauxc_integrator_factory_new( + GauXCStatus* status, + enum GauXC_ExecutionSpace execution_space, + const char* integrator_input_type, + const char* integrator_kernel_name, + const char* local_work_kernel_name, + const char* reduction_kernel_name +); + +/** + * @brief Delete an XCIntegratorFactory instance. + * @param status Status object to capture any errors. + * @param integrator_factory Handle to the XCIntegratorFactory to delete. + */ +extern void gauxc_integrator_factory_delete( + GauXCStatus* status, + GauXCIntegratorFactory* integrator_factory +); + +/** + * @brief Get an XCIntegrator instance from an XCIntegratorFactory. + * @param status Status object to capture any errors. + * @param integrator_factory Handle to the XCIntegratorFactory. + * @param func Handle to the XCFunctional. + * @param lb Handle to the LoadBalancer. + * @return Handle to the created XCIntegrator. + */ +extern GauXCIntegrator gauxc_integrator_factory_get_instance( + GauXCStatus* status, + const GauXCIntegratorFactory integrator_factory, + const GauXCFunctional func, + const GauXCLoadBalancer lb +); + +/** + * @brief Get a shared XCIntegrator instance from an XCIntegratorFactory. + * @param status Status object to capture any errors. + * @param integrator_factory Handle to the XCIntegratorFactory. + * @param func Handle to the XCFunctional. + * @param lb Handle to the LoadBalancer. + * @return Handle to the created XCIntegrator. + */ +extern GauXCIntegrator gauxc_integrator_factory_get_shared_instance( + GauXCStatus* status, + const GauXCIntegratorFactory integrator_factory, + const GauXCFunctional func, + const GauXCLoadBalancer lb +); + +/** + * @brief Integrate the density matrix to get the number of electrons. + * @param status Status object to capture any errors. + * @param integrator Handle to the XCIntegrator. + * @param density_matrix Density matrix container. + * @param den Pointer to store the number of electrons. + */ +extern void gauxc_integrator_integrate_den( + GauXCStatus* status, + const GauXCIntegrator integrator, + const GauXCMatrix density_matrix, + double* den +); + +/** + * @brief Evaluate the exchange-correlation energy for RKS. + * @param status Status object to capture any errors. + * @param integrator Handle to the XCIntegrator. + * @param density_matrix Density matrix container for RKS. + * @param exc Pointer to store the exchange-correlation energy. + */ +extern void gauxc_integrator_eval_exc_rks( + GauXCStatus* status, + const GauXCIntegrator integrator, + const GauXCMatrix density_matrix, + double* exc +); + +/** + * @brief Evaluate the exchange-correlation energy for UKS. + * @param status Status object to capture any errors. + * @param integrator Handle to the XCIntegrator. + * @param density_matrix_s Density matrix container for total density. + * @param density_matrix_z Density matrix container for spin density. + * @param exc Pointer to store the exchange-correlation energy. + */ +extern void gauxc_integrator_eval_exc_uks( + GauXCStatus* status, + const GauXCIntegrator integrator, + const GauXCMatrix density_matrix_s, + const GauXCMatrix density_matrix_z, + double* exc +); + +/** + * @brief Evaluate the exchange-correlation energy for GKS. + * @param status Status object to capture any errors. + * @param integrator Handle to the XCIntegrator. + * @param density_matrix_s Density matrix container for total density. + * @param density_matrix_z Density matrix container for spin z density. + * @param density_matrix_x Density matrix container for spin x component. + * @param density_matrix_y Density matrix container for spin y component. + * @param exc Pointer to store the exchange-correlation energy. + */ +extern void gauxc_integrator_eval_exc_gks( + GauXCStatus* status, + const GauXCIntegrator integrator, + const GauXCMatrix density_matrix_s, + const GauXCMatrix density_matrix_z, + const GauXCMatrix density_matrix_x, + const GauXCMatrix density_matrix_y, + double* exc +); + +/** + * @brief Evaluate the exchange-correlation energy and potential for RKS. + * @param status Status object to capture any errors. + * @param integrator Handle to the XCIntegrator. + * @param density_matrix Density matrix container for RKS. + * @param exc Pointer to store the exchange-correlation energy. + * @param vxc_matrix Matrix container to store the exchange-correlation potential. + */ +extern void gauxc_integrator_eval_exc_vxc_rks( + GauXCStatus* status, + const GauXCIntegrator integrator, + const GauXCMatrix density_matrix, + double* exc, + GauXCMatrix* vxc_matrix +); + +/** + * @brief Evaluate the exchange-correlation energy and potential for UKS. + * @param status Status object to capture any errors. + * @param integrator Handle to the XCIntegrator. + * @param density_matrix_s Density matrix container for total density. + * @param density_matrix_z Density matrix container for spin density. + * @param exc Pointer to store the exchange-correlation energy. + * @param vxc_matrix_s Matrix container to store the exchange-correlation potential for total density. + * @param vxc_matrix_z Matrix container to store the exchange-correlation potential for spin density. + */ +extern void gauxc_integrator_eval_exc_vxc_uks( + GauXCStatus* status, + const GauXCIntegrator integrator, + const GauXCMatrix density_matrix_s, + const GauXCMatrix density_matrix_z, + double* exc, + GauXCMatrix* vxc_matrix_s, + GauXCMatrix* vxc_matrix_z +); + +/** + * @brief Evaluate the exchange-correlation energy and potential for GKS. + * @param status Status object to capture any errors. + * @param integrator Handle to the XCIntegrator. + * @param density_matrix_s Density matrix container for total density. + * @param density_matrix_z Density matrix container for spin z density. + * @param density_matrix_x Density matrix container for spin x component. + * @param density_matrix_y Density matrix container for spin y component. + * @param exc Pointer to store the exchange-correlation energy. + * @param vxc_matrix_s Matrix container to store the exchange-correlation potential for total density. + * @param vxc_matrix_z Matrix container to store the exchange-correlation potential for spin z density. + * @param vxc_matrix_x Matrix container to store the exchange-correlation potential for spin x component. + * @param vxc_matrix_y Matrix container to store the exchange-correlation potential for spin y component. + */ +extern void gauxc_integrator_eval_exc_vxc_gks( + GauXCStatus* status, + const GauXCIntegrator integrator, + const GauXCMatrix density_matrix_s, + const GauXCMatrix density_matrix_z, + const GauXCMatrix density_matrix_x, + const GauXCMatrix density_matrix_y, + double* exc, + GauXCMatrix* vxc_matrix_s, + GauXCMatrix* vxc_matrix_z, + GauXCMatrix* vxc_matrix_x, + GauXCMatrix* vxc_matrix_y +); + +#ifdef __cplusplus +} // extern "C" +} // namespace GauXC::C +#endif \ No newline at end of file diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt index 2c18af5c..e02b257c 100644 --- a/src/CMakeLists.txt +++ b/src/CMakeLists.txt @@ -31,8 +31,7 @@ endif() include( gauxc-integratorxx ) include( gauxc-exchcxx ) - -add_library( gauxc +add_library( gauxc grid.cxx grid_impl.cxx grid_factory.cxx @@ -40,9 +39,30 @@ add_library( gauxc molgrid.cxx molgrid_impl.cxx molgrid_defaults.cxx - atomic_radii.cxx + atomic_radii.cxx ) +if( GAUXC_ENABLE_C ) + message( STATUS "GauXC Enabling C API" ) + target_sources( gauxc PRIVATE + c_status.cxx + c_types.cxx + c_molecule.cxx + c_basisset.cxx + c_molgrid.cxx + c_runtime_environment.cxx + c_load_balancer.cxx + c_molecular_weights.cxx + c_matrix.cxx + c_functional.cxx + c_xc_integrator.cxx + ) + set(GAUXC_HAS_C TRUE CACHE BOOL "GauXC Has C API" FORCE) +else() + message( STATUS "GauXC Disabling C API" ) +endif() + + target_include_directories( gauxc PUBLIC $ @@ -117,8 +137,8 @@ endif() # Generate config file configure_file( - ${PROJECT_SOURCE_DIR}/include/gauxc/gauxc_config.hpp.in - ${PROJECT_BINARY_DIR}/include/gauxc/gauxc_config.hpp + ${PROJECT_SOURCE_DIR}/include/gauxc/gauxc_config.h.in + ${PROJECT_BINARY_DIR}/include/gauxc/gauxc_config.h ) @@ -136,6 +156,7 @@ set_target_properties( gauxc PROPERTIES EXPORT_NAME gauxc ) set(export_properties # currently configurable properties + "GAUXC_HAS_C" "GAUXC_HAS_HOST" "GAUXC_HAS_DEVICE" "GAUXC_HAS_CUDA" @@ -156,6 +177,7 @@ set(export_properties set_target_properties(gauxc PROPERTIES + "GAUXC_HAS_C" ${GAUXC_HAS_C} "GAUXC_HAS_HOST" ${GAUXC_HAS_HOST} "GAUXC_HAS_DEVICE" ${GAUXC_HAS_DEVICE} "GAUXC_HAS_CUDA" ${GAUXC_HAS_CUDA} @@ -178,16 +200,23 @@ export(EXPORT gauxc-targets NAMESPACE gauxc:: FILE "${PROJECT_BINARY_DIR}/gauxc-targets.cmake") -# Install static headers +# Install static C++ headers install( DIRECTORY ${PROJECT_SOURCE_DIR}/include DESTINATION . FILES_MATCHING PATTERN "*.hpp" ) +# Install static C headers +install( + DIRECTORY ${PROJECT_SOURCE_DIR}/include + DESTINATION . + FILES_MATCHING PATTERN "*.h" +) + # Install generated headers install( - FILES ${PROJECT_BINARY_DIR}/include/gauxc/gauxc_config.hpp + FILES ${PROJECT_BINARY_DIR}/include/gauxc/gauxc_config.h DESTINATION include/gauxc ) diff --git a/src/c_basisset.cxx b/src/c_basisset.cxx new file mode 100644 index 00000000..9d016be6 --- /dev/null +++ b/src/c_basisset.cxx @@ -0,0 +1,72 @@ +/** + * GauXC Copyright (c) 2020-2024, The Regents of the University of California, + * through Lawrence Berkeley National Laboratory (subject to receipt of + * any required approvals from the U.S. Dept. of Energy). + * + * (c) 2024-2025, Microsoft Corporation + * + * All rights reserved. + * + * See LICENSE.txt for details + */ +#include +#include +#include +#include +#include +#include +#include + +namespace GauXC::C { +extern "C" { + +GauXCBasisSet gauxc_basisset_new(GauXCStatus* status) { + status->code = 0; + GauXCBasisSet basis{}; + basis.hdr = GauXCHeader{GauXC_Type_BasisSet}; + basis.ptr = nullptr; + try { + basis.ptr = new BasisSet(); + } catch (std::exception& e) { + status->code = 1; + status->message = detail::strdup(e.what()); + } + return basis; +} + +GauXCBasisSet gauxc_basisset_new_from_shells(GauXCStatus* status, GauXCShell* shells, size_t nshells, bool normalize) { + status->code = 0; + GauXCBasisSet basis{}; + basis.hdr = GauXCHeader{GauXC_Type_BasisSet}; + basis.ptr = nullptr; + if (nshells > detail::shell_nprim_max) { + status->code = 1; + status->message = detail::strdup("Number of primitives in shell exceeds maximum allowed"); + return basis; + } + BasisSet* basis_ptr = nullptr; + try { + basis_ptr = new BasisSet(); + basis_ptr->reserve(nshells); + for (size_t i = 0; i < nshells; ++i) { + basis_ptr->push_back(detail::convert_shell(shells[i], normalize)); + } + basis.ptr = basis_ptr; + } catch (std::exception& e) { + delete basis_ptr; + status->code = 1; + status->message = detail::strdup(e.what()); + } + return basis; +} + +void gauxc_basisset_delete(GauXCStatus* status, GauXCBasisSet* basis) { + status->code = 0; + if (basis == nullptr) return; + if (basis->ptr != nullptr) + delete detail::get_basisset_ptr(*basis); + basis->ptr = nullptr; +} + +} // extern "C" +} // namespace GauXC::C \ No newline at end of file diff --git a/src/c_functional.cxx b/src/c_functional.cxx new file mode 100644 index 00000000..aff7e1a0 --- /dev/null +++ b/src/c_functional.cxx @@ -0,0 +1,124 @@ +/** + * GauXC Copyright (c) 2020-2024, The Regents of the University of California, + * through Lawrence Berkeley National Laboratory (subject to receipt of + * any required approvals from the U.S. Dept. of Energy). + * + * (c) 2024-2025, Microsoft Corporation + * + * All rights reserved. + * + * See LICENSE.txt for details + */ + +#include +#include +#include +#include +#include +#include + +namespace GauXC::detail { +/** + * Splits a string into tokens based on a delimiter + * + * \param [out] tokens std::vector of std::string objects which hold + * the split tokens + * \param [in] str std::string to split + * \param [in] delimiters Delimiters on which to split str + */ +static inline void split(std::vector& tokens, + const std::string& str, const std::string& delimiters = " ") { + + tokens.clear(); + // Skip delimiters at beginning. + std::string::size_type lastPos = str.find_first_not_of(delimiters, 0); + // Find first "non-delimiter". + std::string::size_type pos = str.find_first_of(delimiters, lastPos); + + while (std::string::npos != pos || std::string::npos != lastPos) { + // Found a token, add it to the vector. + tokens.push_back(str.substr(lastPos, pos - lastPos)); + // Skip delimiters. Note the "not_of" + lastPos = str.find_first_not_of(delimiters, pos); + // Find next "non-delimiter" + pos = str.find_first_of(delimiters, lastPos); + } +}; // split +} // namespace GauXC::detail + +namespace GauXC::C { +extern "C" { + +GauXCFunctional gauxc_functional_from_string( + GauXCStatus* status, + const char* functional_spec, + bool polarized +) { + status->code = 0; + GauXCFunctional functional{}; + functional.hdr = GauXCHeader{GauXC_Type_Functional}; + functional.ptr = nullptr; + + try { + auto polar = polarized ? ExchCXX::Spin::Polarized : ExchCXX::Spin::Unpolarized; + functional_type func; + if(ExchCXX::functional_map.key_exists(functional_spec)) { + func = functional_type( ExchCXX::Backend::builtin, ExchCXX::functional_map.value(functional_spec), + polar ); + } +#ifdef EXCHCXX_ENABLE_LIBXC + else { + std::vector> funcs; + std::vector libxc_names; + detail::split(libxc_names, functional_spec, ","); + for( auto n : libxc_names ) { + funcs.push_back( {1.0, ExchCXX::XCKernel(ExchCXX::libxc_name_string(n), polar)} ); + } + func = functional_type(funcs); + } +#endif + + functional.ptr = new functional_type( std::move(func) ); + } catch (std::exception& e) { + status->code = 1; + status->message = detail::strdup(e.what()); + } + return functional; +} + +GauXCFunctional gauxc_functional_from_enum( + GauXCStatus* status, + enum GauXC_Functional functional_enum, + bool polarized +) { + status->code = 0; + GauXCFunctional functional{}; + functional.hdr = GauXCHeader{GauXC_Type_Functional}; + functional.ptr = nullptr; + + try { + auto polar = polarized ? ExchCXX::Spin::Polarized : ExchCXX::Spin::Unpolarized; + functional_type func( ExchCXX::Backend::builtin, + static_cast(functional_enum), polar ); + + functional.ptr = new functional_type( std::move(func) ); + } catch (std::exception& e) { + status->code = 1; + status->message = detail::strdup(e.what()); + } + return functional; +} + +void gauxc_functional_delete( + GauXCStatus* status, + GauXCFunctional* functional +) { + status->code = 0; + if(functional == nullptr) return; + if(functional->ptr != nullptr) + delete detail::get_functional_ptr(*functional); + functional->ptr = nullptr; +} + +} // extern "C" +} // namespace GauXC::C \ No newline at end of file diff --git a/src/c_load_balancer.cxx b/src/c_load_balancer.cxx new file mode 100644 index 00000000..ad177b57 --- /dev/null +++ b/src/c_load_balancer.cxx @@ -0,0 +1,131 @@ +/** + * GauXC Copyright (c) 2020-2024, The Regents of the University of California, + * through Lawrence Berkeley National Laboratory (subject to receipt of + * any required approvals from the U.S. Dept. of Energy). + * + * (c) 2024-2025, Microsoft Corporation + * + * All rights reserved. + * + * See LICENSE.txt for details + */ +#include +#include +#include +#include +#include +#include +#include +#include + +namespace GauXC::C { +extern "C" { + +void gauxc_load_balancer_delete( + GauXCStatus* status, + GauXCLoadBalancer* lb +) { + status->code = 0; + if(lb == nullptr) return; + if(lb->ptr != nullptr) { + if (lb->owned) + delete detail::get_load_balancer_ptr(*lb); + else + delete detail::get_load_balancer_shared(*lb); + } + lb->ptr = nullptr; +} + +GauXCLoadBalancerFactory gauxc_load_balancer_factory_new( + GauXCStatus* status, + enum GauXC_ExecutionSpace ex, + const char* kernel_name +) { + status->code = 0; + GauXCLoadBalancerFactory lbf{}; + lbf.hdr = GauXCHeader{GauXC_Type_LoadBalancerFactory}; + lbf.ptr = nullptr; + + try { + lbf.ptr = new LoadBalancerFactory( + static_cast(ex), + std::string(kernel_name) + ); + } catch (std::exception& e) { + status->code = 1; + status->message = detail::strdup(e.what()); + } + return lbf; +} + +void gauxc_load_balancer_factory_delete( + GauXCStatus* status, + GauXCLoadBalancerFactory* lbf +) { + status->code = 0; + if(lbf == nullptr) return; + if(lbf->ptr != nullptr) + delete detail::get_load_balancer_factory_ptr(*lbf); + lbf->ptr = nullptr; +} + +GauXCLoadBalancer gauxc_load_balancer_factory_get_instance( + GauXCStatus* status, + const GauXCLoadBalancerFactory lbf, + const GauXCRuntimeEnvironment rt, + const GauXCMolecule mol, + const GauXCMolGrid mg, + const GauXCBasisSet bs +) { + status->code = 0; + GauXCLoadBalancer lb{}; + lb.hdr = GauXCHeader{GauXC_Type_LoadBalancer}; + lb.ptr = nullptr; + lb.owned = true; + + try { + LoadBalancer lb_instance = detail::get_load_balancer_factory_ptr(lbf)->get_instance( + *detail::get_runtime_environment_ptr(rt), + *detail::get_molecule_ptr(mol), + *detail::get_molgrid_ptr(mg), + *detail::get_basisset_ptr(bs) + ); + lb.ptr = new LoadBalancer( std::move(lb_instance) ); + } catch (std::exception& e) { + status->code = 1; + status->message = detail::strdup(e.what()); + } + return lb; +} + +GauXCLoadBalancer gauxc_load_balancer_factory_get_shared_instance( + GauXCStatus* status, + const GauXCLoadBalancerFactory lbf, + const GauXCRuntimeEnvironment rt, + const GauXCMolecule mol, + const GauXCMolGrid mg, + const GauXCBasisSet bs +) { + status->code = 0; + GauXCLoadBalancer lb{}; + lb.hdr = GauXCHeader{GauXC_Type_LoadBalancer}; + lb.ptr = nullptr; + lb.owned = false; + + try { + auto lb_instance_ptr = detail::get_load_balancer_factory_ptr(lbf)->get_shared_instance( + *detail::get_runtime_environment_ptr(rt), + *detail::get_molecule_ptr(mol), + *detail::get_molgrid_ptr(mg), + *detail::get_basisset_ptr(bs) + ); + lb.ptr = new std::shared_ptr( std::move(lb_instance_ptr) ); + } catch (std::exception& e) { + status->code = 1; + status->message = detail::strdup(e.what()); + } + return lb; +} + +} // extern "C" +} // namespace GauXC::C \ No newline at end of file diff --git a/src/c_matrix.cxx b/src/c_matrix.cxx new file mode 100644 index 00000000..9b2f2964 --- /dev/null +++ b/src/c_matrix.cxx @@ -0,0 +1,108 @@ +/** + * GauXC Copyright (c) 2020-2024, The Regents of the University of California, + * through Lawrence Berkeley National Laboratory (subject to receipt of + * any required approvals from the U.S. Dept. of Energy). + * + * (c) 2024-2025, Microsoft Corporation + * + * All rights reserved. + * + * See LICENSE.txt for details + */ + +#include +#include +#include + +namespace GauXC::C { +extern "C" { + +GauXCMatrix gauxc_matrix_empty( + GauXCStatus* status +) { + status->code = 0; + GauXCMatrix matrix; + matrix.hdr = GauXCHeader{GauXC_Type_Matrix}; + matrix.ptr = new detail::CMatrix(); + + return matrix; +} + +GauXCMatrix gauxc_matrix_new( + GauXCStatus* status, + const size_t rows, + const size_t cols +) { + status->code = 0; + GauXCMatrix matrix; + matrix.hdr = GauXCHeader{GauXC_Type_Matrix}; + try { // can throw std::bad_alloc + matrix.ptr = new detail::CMatrix( rows, cols ); + } catch (std::exception& e) { + status->code = 1; + status->message = detail::strdup(e.what()); + matrix.ptr = nullptr; + } + return matrix; +} + +void gauxc_matrix_resize( + GauXCStatus* status, + const GauXCMatrix matrix, + const size_t rows, + const size_t cols +) { + status->code = 0; + try { // can throw std::bad_alloc + detail::get_matrix_ptr(matrix)->resize( rows, cols ); + } catch (std::exception& e) { + status->code = 1; + status->message = detail::strdup(e.what()); + } +} + +void gauxc_matrix_set_zero( + GauXCStatus* status, + const GauXCMatrix matrix +) { + status->code = 0; + detail::get_matrix_ptr(matrix)->setZero(); +} + +size_t gauxc_matrix_rows( + GauXCStatus* status, + const GauXCMatrix matrix +) { + status->code = 0; + return detail::get_matrix_ptr(matrix)->rows(); +} + +size_t gauxc_matrix_cols( + GauXCStatus* status, + const GauXCMatrix matrix +) { + status->code = 0; + return detail::get_matrix_ptr(matrix)->cols(); +} + +detail::CMatrix::value_type* gauxc_matrix_data( + GauXCStatus* status, + const GauXCMatrix matrix +) { + status->code = 0; + return detail::get_matrix_ptr(matrix)->data(); +} + +void gauxc_matrix_delete( + GauXCStatus* status, + GauXCMatrix* matrix +) { + status->code = 0; + if(matrix == nullptr) return; + if(matrix->ptr != nullptr) + delete detail::get_matrix_ptr(*matrix); + matrix->ptr = nullptr; +} + +} // extern "C" +} // namespace GauXC::C \ No newline at end of file diff --git a/src/c_molecular_weights.cxx b/src/c_molecular_weights.cxx new file mode 100644 index 00000000..9e8c0d75 --- /dev/null +++ b/src/c_molecular_weights.cxx @@ -0,0 +1,148 @@ +/** + * GauXC Copyright (c) 2020-2024, The Regents of the University of California, + * through Lawrence Berkeley National Laboratory (subject to receipt of + * any required approvals from the U.S. Dept. of Energy). + * + * (c) 2024-2025, Microsoft Corporation + * + * All rights reserved. + * + * See LICENSE.txt for details + */ +#include +#include +#include +#include +#include +#include +#include + +namespace GauXC::C { +extern "C" { + +GauXCMolecularWeightsFactory gauxc_molecular_weights_factory_new( + GauXCStatus* status, + enum GauXC_ExecutionSpace ex, + const char* kernel_name, + const GauXCMolecularWeightsSettings settings +) { + GauXCMolecularWeightsFactory mwf{}; + mwf.hdr = GauXCHeader{GauXC_Type_MolecularWeightsFactory}; + mwf.ptr = nullptr; + + try { + mwf.ptr = new MolecularWeightsFactory( + static_cast(ex), + std::string(kernel_name), + detail::convert_molecular_weights_settings( settings ) + ); + status->code = 0; + } catch (std::exception& e) { + status->code = 1; + status->message = detail::strdup(e.what()); + } + return mwf; +} + +GauXCMolecularWeights gauxc_molecular_weights_factory_get_instance( + GauXCStatus* status, + const GauXCMolecularWeightsFactory mwf +) { + GauXCMolecularWeights mw{}; + mw.hdr = GauXCHeader{GauXC_Type_MolecularWeights}; + mw.ptr = nullptr; + mw.owned = true; + + try { + MolecularWeights mw_instance = detail::get_molecular_weights_factory_ptr(mwf)->get_instance(); + mw.ptr = new MolecularWeights( std::move(mw_instance) ); + status->code = 0; + } catch (std::exception& e) { + status->code = 1; + status->message = detail::strdup(e.what()); + } + return mw; +} + +GauXCMolecularWeights gauxc_molecular_weights_factory_get_shared_instance( + GauXCStatus* status, + const GauXCMolecularWeightsFactory mwf +) { + GauXCMolecularWeights mw{}; + mw.hdr = GauXCHeader{GauXC_Type_MolecularWeights}; + mw.ptr = nullptr; + mw.owned = false; + + try { + auto mw_instance_ptr = detail::get_molecular_weights_factory_ptr(mwf)->get_shared_instance(); + mw.ptr = new std::shared_ptr( std::move(mw_instance_ptr) ); + status->code = 0; + } catch (std::exception& e) { + status->code = 1; + status->message = detail::strdup(e.what()); + } + return mw; +} + +void gauxc_molecular_weights_modify_weights( + GauXCStatus* status, + const GauXCMolecularWeights mw, + const GauXCLoadBalancer lb +) { + try { + if (mw.owned) { + if (lb.owned) + detail::get_molecular_weights_ptr(mw)->modify_weights( + *detail::get_load_balancer_ptr(lb) + ); + else + detail::get_molecular_weights_ptr(mw)->modify_weights( + **detail::get_load_balancer_shared(lb) + ); + } else { + if (lb.owned) + detail::get_molecular_weights_shared(mw)->get()->modify_weights( + *detail::get_load_balancer_ptr(lb) + ); + else + detail::get_molecular_weights_shared(mw)->get()->modify_weights( + **detail::get_load_balancer_shared(lb) + ); + } + status->code = 0; + } catch (std::exception& e) { + status->code = 1; + status->message = detail::strdup(e.what()); + } +} + + +void gauxc_molecular_weights_delete( + GauXCStatus* status, + GauXCMolecularWeights* mw +) { + status->code = 0; + if(mw == nullptr) return; + if(mw->ptr != nullptr) { + if (mw->owned) + delete detail::get_molecular_weights_ptr(*mw); + else + delete detail::get_molecular_weights_shared(*mw); + } + mw->ptr = nullptr; +} + + +void gauxc_molecular_weights_factory_delete( + GauXCStatus* status, + GauXCMolecularWeightsFactory* mwf +) { + status->code = 0; + if(mwf == nullptr) return; + if(mwf->ptr != nullptr) + delete detail::get_molecular_weights_factory_ptr(*mwf); + mwf->ptr = nullptr; +} + +} // extern "C" +} // namespace GauXC::C \ No newline at end of file diff --git a/src/c_molecule.cxx b/src/c_molecule.cxx new file mode 100644 index 00000000..7a78678e --- /dev/null +++ b/src/c_molecule.cxx @@ -0,0 +1,85 @@ +/** + * GauXC Copyright (c) 2020-2024, The Regents of the University of California, + * through Lawrence Berkeley National Laboratory (subject to receipt of + * any required approvals from the U.S. Dept. of Energy). + * + * (c) 2024-2025, Microsoft Corporation + * + * All rights reserved. + * + * See LICENSE.txt for details + */ +#include +#include +#include +#include +#include +#include + +namespace GauXC::C { + +extern "C" { + +GauXCMolecule gauxc_molecule_new(GauXCStatus* status) { + GauXCMolecule mol{}; + mol.hdr = GauXCHeader{GauXC_Type_Molecule}; + mol.ptr = nullptr; + + try { + mol.ptr = new Molecule(); + status->code = 0; + } catch (std::exception& e) { + status->code = 1; + status->message = detail::strdup(e.what()); + } + return mol; +} + +GauXCMolecule gauxc_molecule_new_from_atoms(GauXCStatus* status, GauXCAtom* atoms, size_t natoms) { + GauXCMolecule mol{}; + mol.hdr = GauXCHeader{GauXC_Type_Molecule}; + mol.ptr = nullptr; + Molecule* mol_ptr = nullptr; + + try { + mol_ptr = new Molecule(); + mol_ptr->reserve(natoms); + for (size_t i = 0; i < natoms; ++i) { + mol_ptr->push_back(detail::convert_atom(atoms[i])); + } + mol.ptr = mol_ptr; + status->code = 0; + } catch (std::exception& e) { + delete mol_ptr; + status->code = 1; + status->message = detail::strdup(e.what()); + } + return mol; +} + +void gauxc_molecule_delete(GauXCStatus* status, GauXCMolecule* mol) { + status->code = 0; + if (mol == nullptr) return; + if (mol->ptr != nullptr) + delete detail::get_molecule_ptr(*mol); + mol->ptr = nullptr; +} + +size_t gauxc_molecule_natoms(GauXCStatus* status, const GauXCMolecule mol) { + status->code = 0; + if (mol.ptr == nullptr) return 0; + return detail::get_molecule_ptr(mol)->natoms(); +} + +bool gauxc_molecule_equal( + GauXCStatus* status, + const GauXCMolecule mol_a, + const GauXCMolecule mol_b +) { + status->code = 0; + if (mol_a.ptr == nullptr || mol_b.ptr == nullptr) return false; + return *detail::get_molecule_ptr(mol_a) == *detail::get_molecule_ptr(mol_b); +} + +} // extern "C" +} // namespace GauXC::C \ No newline at end of file diff --git a/src/c_molgrid.cxx b/src/c_molgrid.cxx new file mode 100644 index 00000000..b88d36fb --- /dev/null +++ b/src/c_molgrid.cxx @@ -0,0 +1,62 @@ +/** + * GauXC Copyright (c) 2020-2024, The Regents of the University of California, + * through Lawrence Berkeley National Laboratory (subject to receipt of + * any required approvals from the U.S. Dept. of Energy). + * + * (c) 2024-2025, Microsoft Corporation + * + * All rights reserved. + * + * See LICENSE.txt for details + */ +#include +#include +#include +#include +#include +#include +#include +#include + +namespace GauXC::C { +extern "C" { + +GauXCMolGrid gauxc_molgrid_new_default( + GauXCStatus* status, + const GauXCMolecule mol, + const enum GauXC_PruningScheme pruning_scheme, + const int64_t batchsize, + const enum GauXC_RadialQuad radial_quad, + const enum GauXC_AtomicGridSizeDefault grid_size +) { + GauXCMolGrid mg{}; + mg.hdr = GauXCHeader{GauXC_Type_MolGrid}; + mg.ptr = nullptr; + + try { + auto grid_map = MolGridFactory::create_default_gridmap( + *detail::get_molecule_ptr(mol), + static_cast(pruning_scheme), + static_cast(batchsize), + static_cast(radial_quad), + static_cast(grid_size) + ); + mg.ptr = new MolGrid(grid_map); + status->code = 0; + } catch (std::exception& e) { + status->code = 1; + status->message = detail::strdup(e.what()); + } + return mg; +} + +void gauxc_molgrid_delete(GauXCStatus* status, GauXCMolGrid* mg) { + status->code = 0; + if (mg == nullptr) return; + if (mg->ptr != nullptr) + delete detail::get_molgrid_ptr(*mg); + mg->ptr = nullptr; +} + +} // extern "C" +} // namespace GauXC::C \ No newline at end of file diff --git a/src/c_runtime_environment.cxx b/src/c_runtime_environment.cxx new file mode 100644 index 00000000..fa19bdc6 --- /dev/null +++ b/src/c_runtime_environment.cxx @@ -0,0 +1,112 @@ +/** + * GauXC Copyright (c) 2020-2024, The Regents of the University of California, + * through Lawrence Berkeley National Laboratory (subject to receipt of + * any required approvals from the U.S. Dept. of Energy). + * + * (c) 2024-2025, Microsoft Corporation + * + * All rights reserved. + * + * See LICENSE.txt for details + */ +#include +#include +#include +#include + +namespace GauXC::C { +extern "C" { + +GauXCRuntimeEnvironment gauxc_runtime_environment_new( + GauXCStatus* status + GAUXC_MPI_CODE(, MPI_Comm comm) +) { + GauXCRuntimeEnvironment env{}; + env.ptr = nullptr; +#ifdef GAUXC_HAS_DEVICE + env.device_ptr = nullptr; +#endif + + try { + env.ptr = new RuntimeEnvironment(GAUXC_MPI_CODE(comm)); + env.hdr = GauXCHeader{GauXC_Type_RuntimeEnvironment}; + status->code = 0; + } catch (std::exception& e) { + status->code = 1; + status->message = detail::strdup(e.what()); + } + return env; +} + +void gauxc_runtime_environment_delete(GauXCStatus* status, GauXCRuntimeEnvironment* env) { + status->code = 0; + if (env == nullptr) return; + if (env->ptr != nullptr) + delete detail::get_runtime_environment_ptr(*env); + env->ptr = nullptr; +#ifdef GAUXC_HAS_DEVICE + if (env->device_ptr != nullptr) + delete detail::get_device_runtime_environment_ptr(*env); + env->device_ptr = nullptr; +#endif +} + +int gauxc_runtime_environment_comm_rank(GauXCStatus* status, const GauXCRuntimeEnvironment env) { + status->code = 0; + return detail::get_runtime_environment_ptr(env)->comm_rank(); +} + +int gauxc_runtime_environment_comm_size(GauXCStatus* status, const GauXCRuntimeEnvironment env) { + status->code = 0; + return detail::get_runtime_environment_ptr(env)->comm_size(); +} + +#ifdef GAUXC_HAS_DEVICE +GauXCRuntimeEnvironment gauxc_device_runtime_environment_new( + GauXCStatus* status, + GAUXC_MPI_CODE(MPI_Comm comm,) + double fill_fraction +) { + GauXCRuntimeEnvironment env{}; + env.hdr = GauXCHeader{GauXC_Type_RuntimeEnvironment}; + env.ptr = nullptr; + env.device_ptr = nullptr; + + try { + env.device_ptr = new DeviceRuntimeEnvironment( + GAUXC_MPI_CODE(comm,) fill_fraction + ); + status->code = 0; + } catch (std::exception& e) { + status->code = 1; + status->message = detail::strdup(e.what()); + } + return env; +} + +GauXCRuntimeEnvironment gauxc_device_runtime_environment_new_mem( + GauXCStatus* status, + GAUXC_MPI_CODE(MPI_Comm comm,) + void* mem, + size_t mem_sz +) { + GauXCRuntimeEnvironment env{}; + env.hdr = GauXCHeader{GauXC_Type_RuntimeEnvironment}; + env.ptr = nullptr; + env.device_ptr = nullptr; + + try { + env.device_ptr = new DeviceRuntimeEnvironment( + GAUXC_MPI_CODE(comm,) mem, mem_sz + ); + status->code = 0; + } catch (std::exception& e) { + status->code = 1; + status->message = detail::strdup(e.what()); + } + return env; +} +#endif + +} // extern "C" +} // namespace GauXC::C \ No newline at end of file diff --git a/src/c_status.cxx b/src/c_status.cxx new file mode 100644 index 00000000..9a73a80b --- /dev/null +++ b/src/c_status.cxx @@ -0,0 +1,27 @@ +/** + * GauXC Copyright (c) 2020-2024, The Regents of the University of California, + * through Lawrence Berkeley National Laboratory (subject to receipt of + * any required approvals from the U.S. Dept. of Energy). + * + * (c) 2024-2025, Microsoft Corporation + * + * All rights reserved. + * + * See LICENSE.txt for details + */ +#include + +namespace GauXC::C { +extern "C" { + +void gauxc_status_delete(GauXCStatus* status) { + if(status == nullptr) return; + if(status->message != nullptr) { + delete[] status->message; + status->message = nullptr; + } + status->code = 0; +} + +} // extern "C" +} // namespace GauXC::C \ No newline at end of file diff --git a/src/c_types.cxx b/src/c_types.cxx new file mode 100644 index 00000000..29845a83 --- /dev/null +++ b/src/c_types.cxx @@ -0,0 +1,121 @@ +/** + * GauXC Copyright (c) 2020-2024, The Regents of the University of California, + * through Lawrence Berkeley National Laboratory (subject to receipt of + * any required approvals from the U.S. Dept. of Energy). + * + * (c) 2024-2025, Microsoft Corporation + * + * All rights reserved. + * + * See LICENSE.txt for details + */ + +#include +#include +#include +#include +#include +#include +#include +#include +#include +#include +#include + +namespace GauXC::C { +extern "C" { + +void gauxc_object_delete(GauXCStatus* status, void** obj) { + status->code = 0; + if(obj == nullptr) return; + + struct GauXCObject { + GauXCHeader hdr; + }; + + GauXCHeader* header = &reinterpret_cast(*obj)->hdr; + + switch(header->type) { + case GauXC_Type_Molecule: { + GauXCMolecule* mol = reinterpret_cast(*obj); + gauxc_molecule_delete(status, mol); + break; + } + case GauXC_Type_BasisSet: { + GauXCBasisSet* basis = reinterpret_cast(*obj); + gauxc_basisset_delete(status, basis); + break; + } + case GauXC_Type_MolGrid: { + GauXCMolGrid* mg = reinterpret_cast(*obj); + gauxc_molgrid_delete(status, mg); + break; + } + case GauXC_Type_RuntimeEnvironment: { + GauXCRuntimeEnvironment* re = reinterpret_cast(*obj); + gauxc_runtime_environment_delete(status, re); + break; + } + case GauXC_Type_LoadBalancer: { + GauXCLoadBalancer* lb = reinterpret_cast(*obj); + gauxc_load_balancer_delete(status, lb); + break; + } + case GauXC_Type_LoadBalancerFactory: { + GauXCLoadBalancerFactory* lbf = reinterpret_cast(*obj); + gauxc_load_balancer_factory_delete(status, lbf); + break; + } + case GauXC_Type_MolecularWeights: { + GauXCMolecularWeights* mw = reinterpret_cast(*obj); + gauxc_molecular_weights_delete(status, mw); + break; + } + case GauXC_Type_MolecularWeightsFactory: { + GauXCMolecularWeightsFactory* mwf = reinterpret_cast(*obj); + gauxc_molecular_weights_factory_delete(status, mwf); + break; + } + case GauXC_Type_Functional: { + GauXCFunctional* func = reinterpret_cast(*obj); + gauxc_functional_delete(status, func); + break; + } + case GauXC_Type_Integrator: { + GauXCIntegrator* integrator = reinterpret_cast(*obj); + gauxc_integrator_delete(status, integrator); + break; + } + case GauXC_Type_IntegratorFactory: { + GauXCIntegratorFactory* integrator_factory = reinterpret_cast(*obj); + gauxc_integrator_factory_delete(status, integrator_factory); + break; + } + case GauXC_Type_Matrix: { + GauXCMatrix* matrix = reinterpret_cast(*obj); + gauxc_matrix_delete(status, matrix); + break; + } + default: { + status->code = 1; // Unknown type + break; + } + } +} + +void gauxc_objects_delete( + GauXCStatus* status, + void** ptrs, + size_t nptrs +) { + status->code = 0; + for(void** ptr = ptrs; ptr < ptrs + nptrs; ++ptr) { + if(*ptr != nullptr) { + gauxc_object_delete( status, ptr ); + if(status->code != 0) return; + } + } +} + +} // extern "C" +} // namespace GauXC::C \ No newline at end of file diff --git a/src/c_xc_integrator.cxx b/src/c_xc_integrator.cxx new file mode 100644 index 00000000..e1b5694c --- /dev/null +++ b/src/c_xc_integrator.cxx @@ -0,0 +1,310 @@ +/** + * GauXC Copyright (c) 2020-2024, The Regents of the University of California, + * through Lawrence Berkeley National Laboratory (subject to receipt of + * any required approvals from the U.S. Dept. of Energy). + * + * (c) 2024-2025, Microsoft Corporation + * + * All rights reserved. + * + * See LICENSE.txt for details + */ + +#include +#include +#include +#include +#include +#include + +namespace GauXC::C { +extern "C" { + +void gauxc_integrator_delete( + GauXCStatus* status, + GauXCIntegrator* integrator +) { + status->code = 0; + if (integrator == nullptr) return; + if (integrator->ptr != nullptr) { + if (integrator->owned) + delete detail::get_xc_integrator_ptr(*integrator); + else + delete detail::get_xc_integrator_shared(*integrator); + } + integrator->ptr = nullptr; +} + +void gauxc_integrator_factory_delete( + GauXCStatus* status, + GauXCIntegratorFactory* factory +) { + status->code = 0; + if (factory == nullptr) return; + if (factory->ptr != nullptr) + delete detail::get_xc_integrator_factory_ptr(*factory); + factory->ptr = nullptr; +} + +GauXCIntegratorFactory gauxc_integrator_factory_new( + GauXCStatus* status, + enum GauXC_ExecutionSpace execution_space, + const char* integrator_input_type, + const char* integrator_kernel_name, + const char* local_work_kernel_name, + const char* reduction_kernel_name +) { + GauXCIntegratorFactory factory{}; + factory.hdr = GauXCHeader{GauXC_Type_IntegratorFactory}; + factory.ptr = nullptr; + + try { + factory.ptr = new XCIntegratorFactory( + static_cast(execution_space), + std::string(integrator_input_type), + std::string(integrator_kernel_name), + std::string(local_work_kernel_name), + std::string(reduction_kernel_name) + ); + status->code = 0; + } catch (std::exception& e) { + status->code = 1; + status->message = detail::strdup(e.what()); + } + return factory; +} + + +GauXCIntegrator gauxc_integrator_factory_get_instance( + GauXCStatus* status, + const GauXCIntegratorFactory factory, + const GauXCFunctional functional, + const GauXCLoadBalancer lb +) { + GauXCIntegrator integrator{}; + integrator.hdr = GauXCHeader{GauXC_Type_Integrator}; + integrator.ptr = nullptr; + integrator.owned = true; + + try { + auto integrator_instance = detail::get_integrator_instance(factory, functional, lb); + integrator.ptr = new XCIntegrator(std::move(integrator_instance)); + status->code = 0; + } catch (std::exception& e) { + status->code = 1; + status->message = detail::strdup(e.what()); + } + return integrator; +} + +GauXCIntegrator gauxc_integrator_factory_get_shared_instance( + GauXCStatus* status, + const GauXCIntegratorFactory factory, + const GauXCFunctional functional, + const GauXCLoadBalancer lb +) { + GauXCIntegrator integrator{}; + integrator.hdr = GauXCHeader{GauXC_Type_Integrator}; + integrator.ptr = nullptr; + integrator.owned = false; + + try { + auto integrator_instance = detail::get_shared_integrator_instance(factory, functional, lb); + integrator.ptr = new std::shared_ptr>(std::move(integrator_instance)); + status->code = 0; + } catch (std::exception& e) { + status->code = 1; + status->message = detail::strdup(e.what()); + } + return integrator; +} + +void gauxc_integrator_integrate_den( + GauXCStatus* status, + const GauXCIntegrator integrator, + const GauXCMatrix density_matrix, + double* den_out +) { + try { + auto& dm = *detail::get_matrix_ptr(density_matrix); + + auto den = integrator.owned + ? detail::get_xc_integrator_ptr(integrator)->integrate_den(dm) + : detail::get_xc_integrator_shared(integrator)->get()->integrate_den(dm); + + *den_out = den; + status->code = 0; + } catch (std::exception& e) { + status->code = 1; + status->message = detail::strdup(e.what()); + } +} + +void gauxc_integrator_eval_exc_rks( + GauXCStatus* status, + const GauXCIntegrator integrator, + const GauXCMatrix density_matrix, + double* exc_out +) { + try { + auto& dm = *detail::get_matrix_ptr(density_matrix); + + auto exc = integrator.owned + ? detail::get_xc_integrator_ptr(integrator)->eval_exc(dm) + : detail::get_xc_integrator_shared(integrator)->get()->eval_exc(dm); + + *exc_out = exc; + status->code = 0; + } catch (std::exception& e) { + status->code = 1; + status->message = detail::strdup(e.what()); + } +} + +void gauxc_integrator_eval_exc_uks( + GauXCStatus* status, + const GauXCIntegrator integrator, + const GauXCMatrix density_matrix_s, + const GauXCMatrix density_matrix_z, + double* exc_out +) { + try { + auto& dm_s = *detail::get_matrix_ptr(density_matrix_s); + auto& dm_z = *detail::get_matrix_ptr(density_matrix_z); + + auto exc = integrator.owned + ? detail::get_xc_integrator_ptr(integrator)->eval_exc(dm_s, dm_z) + : detail::get_xc_integrator_shared(integrator)->get()->eval_exc(dm_s, dm_z); + + *exc_out = exc; + status->code = 0; + } catch (std::exception& e) { + status->code = 1; + status->message = detail::strdup(e.what()); + } +} + +void gauxc_integrator_eval_exc_gks( + GauXCStatus* status, + const GauXCIntegrator integrator, + const GauXCMatrix density_matrix_s, + const GauXCMatrix density_matrix_z, + const GauXCMatrix density_matrix_x, + const GauXCMatrix density_matrix_y, + double* exc_out +) { + try { + auto& dm_s = *detail::get_matrix_ptr(density_matrix_s); + auto& dm_z = *detail::get_matrix_ptr(density_matrix_z); + auto& dm_x = *detail::get_matrix_ptr(density_matrix_x); + auto& dm_y = *detail::get_matrix_ptr(density_matrix_y); + + auto exc = integrator.owned + ? detail::get_xc_integrator_ptr(integrator)->eval_exc(dm_s, dm_z, dm_x, dm_y) + : detail::get_xc_integrator_shared(integrator)->get()->eval_exc(dm_s, dm_z, dm_x, dm_y); + + *exc_out = exc; + status->code = 0; + } catch (std::exception& e) { + status->code = 1; + status->message = detail::strdup(e.what()); + } +} + +void gauxc_integrator_eval_exc_vxc_rks( + GauXCStatus* status, + const GauXCIntegrator integrator, + const GauXCMatrix density_matrix, + double* exc_out, + GauXCMatrix* vxc_matrix +) { + vxc_matrix->ptr = nullptr; + + try { + auto& dm = *detail::get_matrix_ptr(density_matrix); + + auto [exc, vxc] = integrator.owned + ? detail::get_xc_integrator_ptr(integrator)->eval_exc_vxc(dm) + : detail::get_xc_integrator_shared(integrator)->get()->eval_exc_vxc(dm); + + *exc_out = exc; + vxc_matrix->ptr = new detail::CMatrix(std::move(vxc)); + status->code = 0; + } catch (std::exception& e) { + status->code = 1; + status->message = detail::strdup(e.what()); + } +} + +void gauxc_integrator_eval_exc_vxc_uks( + GauXCStatus* status, + const GauXCIntegrator integrator, + const GauXCMatrix density_matrix_s, + const GauXCMatrix density_matrix_z, + double* exc_out, + GauXCMatrix* vxc_matrix_s, + GauXCMatrix* vxc_matrix_z +) { + vxc_matrix_s->ptr = nullptr; + vxc_matrix_z->ptr = nullptr; + + try { + auto& dm_s = *detail::get_matrix_ptr(density_matrix_s); + auto& dm_z = *detail::get_matrix_ptr(density_matrix_z); + + auto [exc, vxc_s, vxc_z] = integrator.owned + ? detail::get_xc_integrator_ptr(integrator)->eval_exc_vxc(dm_s, dm_z) + : detail::get_xc_integrator_shared(integrator)->get()->eval_exc_vxc(dm_s, dm_z); + + *exc_out = exc; + vxc_matrix_s->ptr = new detail::CMatrix(std::move(vxc_s)); + vxc_matrix_z->ptr = new detail::CMatrix(std::move(vxc_z)); + status->code = 0; + } catch (std::exception& e) { + status->code = 1; + status->message = detail::strdup(e.what()); + } +} + +void gauxc_integrator_eval_exc_vxc_gks( + GauXCStatus* status, + const GauXCIntegrator integrator, + const GauXCMatrix density_matrix_s, + const GauXCMatrix density_matrix_z, + const GauXCMatrix density_matrix_x, + const GauXCMatrix density_matrix_y, + double* exc_out, + GauXCMatrix* vxc_matrix_s, + GauXCMatrix* vxc_matrix_z, + GauXCMatrix* vxc_matrix_x, + GauXCMatrix* vxc_matrix_y +) { + vxc_matrix_s->ptr = nullptr; + vxc_matrix_z->ptr = nullptr; + vxc_matrix_x->ptr = nullptr; + vxc_matrix_y->ptr = nullptr; + + try { + auto& dm_s = *detail::get_matrix_ptr(density_matrix_s); + auto& dm_z = *detail::get_matrix_ptr(density_matrix_z); + auto& dm_x = *detail::get_matrix_ptr(density_matrix_x); + auto& dm_y = *detail::get_matrix_ptr(density_matrix_y); + + auto [exc, vxc_s, vxc_z, vxc_x, vxc_y] = integrator.owned + ? detail::get_xc_integrator_ptr(integrator)->eval_exc_vxc(dm_s, dm_z, dm_x, dm_y) + : detail::get_xc_integrator_shared(integrator)->get()->eval_exc_vxc(dm_s, dm_z, dm_x, dm_y); + + *exc_out = exc; + vxc_matrix_s->ptr = new detail::CMatrix(std::move(vxc_s)); + vxc_matrix_z->ptr = new detail::CMatrix(std::move(vxc_z)); + vxc_matrix_x->ptr = new detail::CMatrix(std::move(vxc_x)); + vxc_matrix_y->ptr = new detail::CMatrix(std::move(vxc_y)); + status->code = 0; + } catch (std::exception& e) { + status->code = 1; + status->message = detail::strdup(e.what()); + } +} + +} // extern "C" +} // namespace GauXC::C diff --git a/src/external/CMakeLists.txt b/src/external/CMakeLists.txt index 46612c81..a5394d6d 100644 --- a/src/external/CMakeLists.txt +++ b/src/external/CMakeLists.txt @@ -33,6 +33,9 @@ if( GAUXC_ENABLE_HDF5 ) endif() target_sources( gauxc PRIVATE hdf5_write.cxx hdf5_read.cxx ) + if( GAUXC_ENABLE_C ) + target_sources( gauxc PRIVATE c_hdf5_read.cxx c_hdf5_write.cxx ) + endif() target_link_libraries( gauxc PUBLIC HighFive ) else() message(WARNING "GAUXC_ENABLE_HDF5 was enabled, but HDF5 was not found, Disabling HDF5 Bindings") diff --git a/src/external/c_hdf5_read.cxx b/src/external/c_hdf5_read.cxx new file mode 100644 index 00000000..a6e8ae2a --- /dev/null +++ b/src/external/c_hdf5_read.cxx @@ -0,0 +1,98 @@ +/** + * GauXC Copyright (c) 2020-2024, The Regents of the University of California, + * through Lawrence Berkeley National Laboratory (subject to receipt of + * any required approvals from the U.S. Dept. of Energy). + * + * (c) 2024-2025, Microsoft Corporation + * + * All rights reserved. + * + * See LICENSE.txt for details + */ +#include +#include +#include +#include +#include +#include +#include "hdf5_util.hpp" + +namespace GauXC::C { +extern "C" { + +/** + * @brief Read a Molecule record from an HDF5 file. + * @param status Status object to capture any errors. + * @param mol Handle to the Molecule to read into. + * @param fname Name of the HDF5 file. + * @param dset Name of the dataset within the HDF5 file. + */ +void gauxc_molecule_read_hdf5_record( + GauXCStatus* status, + GauXCMolecule mol, + const char* fname, + const char* dset +) { + status->code = 0; + try { + read_hdf5_record( *detail::get_molecule_ptr(mol), std::string(fname), std::string(dset) ); + } catch(std::exception& e) { + status->code = 1; + status->message = detail::strdup(e.what()); + } +} + +/** + * @brief Read a BasisSet record from an HDF5 file. + * @param status Status object to capture any errors. + * @param basis Handle to the BasisSet to read into. + * @param fname Name of the HDF5 file. + * @param dset Name of the dataset within the HDF5 file. + */ +void gauxc_basisset_read_hdf5_record( + GauXCStatus* status, + GauXCBasisSet basis, + const char* fname, + const char* dset +) { + status->code = 0; + try { + read_hdf5_record( *detail::get_basisset_ptr(basis), std::string(fname), std::string(dset) ); + } catch(std::exception& e) { + status->code = 1; + status->message = detail::strdup(e.what()); + } +} + +/** + * @brief Read a CMatrix record from an HDF5 file. + * @param status Status object to capture any errors. + * @param matrix Handle to the CMatrix to read into. + * @param fname Name of the HDF5 file. + * @param dset Name of the dataset within the HDF5 file. + */ +void gauxc_matrix_read_hdf5_record( + GauXCStatus* status, + GauXCMatrix matrix, + const char* fname, + const char* dset +) { + status->code = 0; + detail::CMatrix& mat = *detail::get_matrix_ptr(matrix); + try { + HighFive::File file( std::string(fname), HighFive::File::ReadOnly ); + + auto dataset = file.getDataSet(std::string(dset)); + auto dims = dataset.getDimensions(); + + mat.resize( dims[0], dims[1] ); + + dataset.read(mat.data()); + } catch(std::exception& e) { + status->code = 1; + status->message = detail::strdup(e.what()); + } +} + +} // extern "C" +} // namespace GauXC::C \ No newline at end of file diff --git a/src/external/c_hdf5_write.cxx b/src/external/c_hdf5_write.cxx new file mode 100644 index 00000000..c4d57f4b --- /dev/null +++ b/src/external/c_hdf5_write.cxx @@ -0,0 +1,96 @@ +/** + * GauXC Copyright (c) 2020-2024, The Regents of the University of California, + * through Lawrence Berkeley National Laboratory (subject to receipt of + * any required approvals from the U.S. Dept. of Energy). + * + * (c) 2024-2025, Microsoft Corporation + * + * All rights reserved. + * + * See LICENSE.txt for details + */ +#include +#include +#include +#include +#include +#include +#include "hdf5_util.hpp" + +namespace GauXC::C { +extern "C" { + +/** + * @brief Write a Molecule record to an HDF5 file. + * @param status Status object to capture any errors. + * @param mol Handle to the Molecule to write. + * @param fname Name of the HDF5 file. + * @param dset Name of the dataset within the HDF5 file. + */ +void gauxc_molecule_write_hdf5_record( + GauXCStatus* status, + GauXCMolecule mol, + const char* fname, + const char* dset +) { + status->code = 0; + try { + write_hdf5_record( *detail::get_molecule_ptr(mol), std::string(fname), std::string(dset) ); + } catch(std::exception& e) { + status->code = 1; + status->message = detail::strdup(e.what()); + } +} + +/** + * @brief Write a BasisSet record to an HDF5 file. + * @param status Status object to capture any errors. + * @param basis Handle to the BasisSet to write. + * @param fname Name of the HDF5 file. + * @param dset Name of the dataset within the HDF5 file. + */ +void gauxc_basisset_write_hdf5_record( + GauXCStatus* status, + GauXCBasisSet basis, + const char* fname, + const char* dset +) { + status->code = 0; + try { + write_hdf5_record( *detail::get_basisset_ptr(basis), std::string(fname), std::string(dset) ); + } catch(std::exception& e) { + status->code = 1; + status->message = detail::strdup(e.what()); + } +} + +/** + * @brief Write a CMatrix record to an HDF5 file. + * @param status Status object to capture any errors. + * @param matrix Handle to the CMatrix to write. + * @param fname Name of the HDF5 file. + * @param dset Name of the dataset within the HDF5 file. + */ +void gauxc_matrix_write_hdf5_record( + GauXCStatus* status, + GauXCMatrix matrix, + const char* fname, + const char* dset +) { + status->code = 0; + detail::CMatrix& mat = *detail::get_matrix_ptr(matrix); + try { + HighFive::File file( std::string(fname), HighFive::File::OpenOrCreate ); + + HighFive::DataSpace dataspace({ mat.rows(), mat.cols() }); + auto dataset = file.createDataSet(std::string(dset), dataspace); + + dataset.write_raw(mat.data()); + } catch(std::exception& e) { + status->code = 1; + status->message = detail::strdup(e.what()); + } +} + +} // extern "C" +} // namespace GauXC::C \ No newline at end of file diff --git a/tests/moltypes_test.cxx b/tests/moltypes_test.cxx index d87685f7..240c6ffd 100644 --- a/tests/moltypes_test.cxx +++ b/tests/moltypes_test.cxx @@ -23,6 +23,11 @@ #include +#ifdef GAUXC_HAS_C +#include +#include +#endif + #ifdef GAUXC_HAS_MPI #include #endif @@ -41,6 +46,16 @@ TEST_CASE("Atom", "[moltypes]") { CHECK( atom.y == y ); CHECK( atom.z == z ); +#ifdef GAUXC_HAS_C + SECTION("C Interop") { + C::GauXCAtom c_atom = { Z, x, y, z }; + + CHECK( c_atom.Z == atom.Z.get() ); + CHECK( c_atom.x == atom.x ); + CHECK( c_atom.y == atom.y ); + CHECK( c_atom.z == atom.z ); + } +#endif } TEST_CASE("Molecule", "[moltypes]") { @@ -58,6 +73,19 @@ TEST_CASE("Molecule", "[moltypes]") { CHECK(mol.natoms() == 0); } +#ifdef GAUXC_HAS_C + SECTION("Default C") { + C::GauXCStatus status; + C::GauXCMolecule mol = C::gauxc_molecule_new(&status); + CHECK(status.code == 0); + CHECK(C::gauxc_molecule_natoms(&status, mol) == 0); + CHECK(status.code == 0); + + C::gauxc_molecule_delete(&status, &mol); + CHECK(status.code == 0); + } +#endif + SECTION("From std::vector") { std::vector atoms; @@ -179,27 +207,67 @@ TEST_CASE("HDF5-MOLECULE", "[moltypes]") { if( world_rank ) return; // Only run on root rank #endif - + SECTION("HDF5 IO") { Molecule mol = make_water(); - // Write file - const std::string fname = GAUXC_REF_DATA_PATH "/test_mol.hdf5"; - //if( std::filesystem::exists(fname) ) std::filesystem::remove(fname); - auto file_exists = [](const auto& f ) { - std::ifstream file(f); return file.good(); - }; - if(file_exists(fname)) std::remove(fname.c_str()); + // Write file + const std::string fname = GAUXC_REF_DATA_PATH "/test_mol.hdf5"; + //if( std::filesystem::exists(fname) ) std::filesystem::remove(fname); + auto file_exists = [](const auto& f ) { + std::ifstream file(f); return file.good(); + }; + if(file_exists(fname)) std::remove(fname.c_str()); - write_hdf5_record( mol, fname , "/MOL" ); + write_hdf5_record( mol, fname , "/MOL" ); - // Read File - Molecule mol_read; - read_hdf5_record( mol_read, fname, "/MOL" ); + // Read File + Molecule mol_read; + read_hdf5_record( mol_read, fname, "/MOL" ); - // Check that IO was correct - CHECK( mol == mol_read ); + // Check that IO was correct + CHECK( mol == mol_read ); - //std::filesystem::remove(fname); // Delete the test file - std::remove(fname.c_str()); + //std::filesystem::remove(fname); // Delete the test file + std::remove(fname.c_str()); + } + +#ifdef GAUXC_HAS_C + SECTION("C HDF5 IO") { + C::GauXCStatus status; + + C::GauXCMolecule mol; + C::GauXCAtom atoms[3] = { + { 8, 0.000000000000000, 0.000000000000000, 0.000000000000000 }, + { 1, 1.579252144093028, 2.174611055780858, 0.000000000000000 }, + { 1, 1.579252144093028, -2.174611055780858, 0.000000000000000 } + }; + mol = C::gauxc_molecule_new_from_atoms(&status, atoms, 3); + CHECK(status.code == 0); + + auto file_exists = [](const auto& f ) { + std::ifstream file(f); return file.good(); + }; + // Write file + const std::string fname_c = GAUXC_REF_DATA_PATH "/test_mol_c.hdf5"; + if(file_exists(fname_c)) std::remove(fname_c.c_str()); + + C::gauxc_molecule_write_hdf5_record(&status, mol, fname_c.c_str(), "/MOL"); + CHECK(status.code == 0); + + C::GauXCMolecule mol_read = C::gauxc_molecule_new(&status); + CHECK(status.code == 0); + + C::gauxc_molecule_read_hdf5_record(&status, mol_read, fname_c.c_str(), "/MOL"); + CHECK(status.code == 0); + + CHECK(C::gauxc_molecule_equal(&status, mol, mol_read)); + CHECK(status.code == 0); + + C::gauxc_molecule_delete(&status, &mol); + CHECK(status.code == 0); + C::gauxc_molecule_delete(&status, &mol_read); + CHECK(status.code == 0); + } +#endif } From bb7b43f837948adb8abda2ae6393d3fb7ac1711e Mon Sep 17 00:00:00 2001 From: Sebastian Ehlert Date: Wed, 28 Jan 2026 09:31:34 +0100 Subject: [PATCH 2/6] Add Fortran API --- CMakeLists.txt | 10 + cmake/gauxc-config.cmake.in | 4 + include/gauxc/gauxc_config.f.in | 23 ++ include/gauxc/gauxc_config.h.in | 2 +- src/CMakeLists.txt | 62 +++- src/atom.f90 | 31 ++ src/basisset.f90 | 76 ++++ src/enums.f90 | 143 ++++++++ src/external/CMakeLists.txt | 3 + src/external/hdf5_read.f90 | 146 ++++++++ src/external/hdf5_write.f90 | 146 ++++++++ src/functional.f90 | 608 ++++++++++++++++++++++++++++++++ src/load_balancer.f90 | 158 +++++++++ src/matrix.f90 | 163 +++++++++ src/molecular_weights.f90 | 158 +++++++++ src/molecule.f90 | 108 ++++++ src/molgrid.f90 | 73 ++++ src/runtime_environment.F90 | 131 +++++++ src/shell.f90 | 43 +++ src/status.f90 | 52 +++ src/types.f90 | 45 +++ src/xc_integrator.f90 | 324 +++++++++++++++++ 22 files changed, 2506 insertions(+), 3 deletions(-) create mode 100644 include/gauxc/gauxc_config.f.in create mode 100644 src/atom.f90 create mode 100644 src/basisset.f90 create mode 100644 src/enums.f90 create mode 100644 src/external/hdf5_read.f90 create mode 100644 src/external/hdf5_write.f90 create mode 100644 src/functional.f90 create mode 100644 src/load_balancer.f90 create mode 100644 src/matrix.f90 create mode 100644 src/molecular_weights.f90 create mode 100644 src/molecule.f90 create mode 100644 src/molgrid.f90 create mode 100644 src/runtime_environment.F90 create mode 100644 src/shell.f90 create mode 100644 src/status.f90 create mode 100644 src/types.f90 create mode 100644 src/xc_integrator.f90 diff --git a/CMakeLists.txt b/CMakeLists.txt index 22d7a290..ad5711f5 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -53,9 +53,14 @@ cmake_dependent_option( GAUXC_ENABLE_CUTLASS "Enable CUTLASS Linear Algebra" OFF "GAUXC_ENABLE_CUDA" OFF ) +cmake_dependent_option( GAUXC_ENABLE_FORTRAN + "Enable Fortran API" OFF + "GAUXC_ENABLE_C" ON +) # Default the feature variables set( GAUXC_HAS_C FALSE CACHE BOOL "" FORCE ) +set( GAUXC_HAS_FORTRAN FALSE CACHE BOOL "" FORCE ) set( GAUXC_HAS_HOST FALSE CACHE BOOL "" FORCE ) set( GAUXC_HAS_CUDA FALSE CACHE BOOL "" FORCE ) set( GAUXC_HAS_HIP FALSE CACHE BOOL "" FORCE ) @@ -70,6 +75,7 @@ set( GAUXC_BLAS_IS_LP64 FALSE CACHE BOOL "" FORCE ) mark_as_advanced( FORCE GAUXC_HAS_C + GAUXC_HAS_FORTRAN GAUXC_HAS_HOST GAUXC_HAS_CUDA GAUXC_HAS_HIP @@ -89,6 +95,10 @@ if( NOT GAUXC_ENABLE_GAU2GRID ) will be made optional in a future release of GauXC [WIP]" ) endif() +if( GAUXC_ENABLE_FORTRAN ) + enable_language( Fortran ) + set( GAUXC_HAS_FORTRAN TRUE CACHE BOOL "GauXC has Fortran API" FORCE ) +endif() if( GAUXC_ENABLE_HOST ) set(GAUXC_HAS_HOST TRUE CACHE BOOL "GauXC has Host Bindings" FORCE) diff --git a/cmake/gauxc-config.cmake.in b/cmake/gauxc-config.cmake.in index 397cb80a..b04df955 100644 --- a/cmake/gauxc-config.cmake.in +++ b/cmake/gauxc-config.cmake.in @@ -11,6 +11,7 @@ find_dependency( ExchCXX ) find_dependency( IntegratorXX ) set( GAUXC_HAS_C @GAUXC_HAS_C@ ) +set( GAUXC_HAS_FORTRAN @GAUXC_HAS_FORTRAN@ ) set( GAUXC_HAS_HOST @GAUXC_HAS_HOST@ ) set( GAUXC_HAS_CUDA @GAUXC_HAS_CUDA@ ) set( GAUXC_HAS_HIP @GAUXC_HAS_HIP@ ) @@ -26,6 +27,9 @@ set( GAUXC_BLAS_IS_LP64 @GAUXC_BLAS_IS_LP64@ ) # Make sure C / CXX are enabled (former for BLAS discovery) enable_language(C) enable_language(CXX) +if(GAUXC_HAS_FORTRAN) + enable_language(Fortran) +endif() if(GAUXC_HAS_OPENMP) find_dependency( OpenMP ) diff --git a/include/gauxc/gauxc_config.f.in b/include/gauxc/gauxc_config.f.in new file mode 100644 index 00000000..d0beba0f --- /dev/null +++ b/include/gauxc/gauxc_config.f.in @@ -0,0 +1,23 @@ +#cmakedefine GAUXC_HAS_C +#cmakedefine GAUXC_HAS_FORTRAN +#cmakedefine GAUXC_HAS_HOST +#cmakedefine GAUXC_HAS_CUDA +#cmakedefine GAUXC_HAS_HIP +#cmakedefine GAUXC_HAS_MPI +#cmakedefine GAUXC_HAS_MAGMA +#cmakedefine GAUXC_HAS_NCCL +#cmakedefine GAUXC_HAS_CUTLASS +#cmakedefine GAUXC_HAS_GAU2GRID +#cmakedefine GAUXC_HAS_HDF5 +#cmakedefine GAUXC_USE_FAST_RSQRT + +#ifdef GAUXC_HAS_HOST +#cmakedefine GAUXC_CPU_XC_MAX_AM @GAUXC_CPU_XC_MAX_AM@ +#cmakedefine GAUXC_CPU_SNLINK_MAX_AM @GAUXC_CPU_SNLINK_MAX_AM@ +#endif + +#cmakedefine GAUXC_HAS_DEVICE +#ifdef GAUXC_HAS_DEVICE +#cmakedefine GAUXC_GPU_XC_MAX_AM @GAUXC_GPU_XC_MAX_AM@ +#cmakedefine GAUXC_GPU_SNLINK_MAX_AM @GAUXC_GPU_SNLINK_MAX_AM@ +#endif \ No newline at end of file diff --git a/include/gauxc/gauxc_config.h.in b/include/gauxc/gauxc_config.h.in index 992d1b7c..71af0020 100644 --- a/include/gauxc/gauxc_config.h.in +++ b/include/gauxc/gauxc_config.h.in @@ -11,7 +11,7 @@ */ #pragma once -#cmakedefine GAUXC_HAS_C +#cmakedefine GAUXC_HAS_FORTRAN #cmakedefine GAUXC_HAS_HOST #cmakedefine GAUXC_HAS_CUDA #cmakedefine GAUXC_HAS_HIP diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt index e02b257c..a62e22de 100644 --- a/src/CMakeLists.txt +++ b/src/CMakeLists.txt @@ -62,6 +62,40 @@ else() message( STATUS "GauXC Disabling C API" ) endif() +if( GAUXC_ENABLE_FORTRAN ) + message( STATUS "GauXC Enabling Fortran API" ) + target_sources( gauxc PRIVATE + status.f90 + types.f90 + enums.f90 + atom.f90 + molecule.f90 + shell.f90 + basisset.f90 + molgrid.f90 + runtime_environment.F90 + load_balancer.f90 + molecular_weights.f90 + matrix.f90 + functional.f90 + xc_integrator.f90 + ) + set(GAUXC_HAS_FORTRAN TRUE CACHE BOOL "GauXC Has Fortran API" FORCE) + set_target_properties( gauxc PROPERTIES + Fortran_MODULE_DIRECTORY ${PROJECT_BINARY_DIR}/modules + ) + if(NOT EXISTS ${PROJECT_BINARY_DIR}/modules) + file(MAKE_DIRECTORY ${PROJECT_BINARY_DIR}/modules) + endif() + target_include_directories( + gauxc + PUBLIC + $ + $ + ) +else() + message( STATUS "GauXC Disabling Fortran API" ) +endif() target_include_directories( gauxc PUBLIC @@ -141,6 +175,13 @@ configure_file( ${PROJECT_BINARY_DIR}/include/gauxc/gauxc_config.h ) +if( GAUXC_HAS_FORTRAN ) + # Generate config file + configure_file( + ${PROJECT_SOURCE_DIR}/include/gauxc/gauxc_config.f.in + ${PROJECT_BINARY_DIR}/include/gauxc/gauxc_config.f + ) +endif() include( GNUInstallDirs ) @@ -157,6 +198,7 @@ set_target_properties( gauxc PROPERTIES EXPORT_NAME gauxc ) set(export_properties # currently configurable properties "GAUXC_HAS_C" + "GAUXC_HAS_FORTRAN" "GAUXC_HAS_HOST" "GAUXC_HAS_DEVICE" "GAUXC_HAS_CUDA" @@ -178,6 +220,7 @@ set(export_properties set_target_properties(gauxc PROPERTIES "GAUXC_HAS_C" ${GAUXC_HAS_C} + "GAUXC_HAS_FORTRAN" ${GAUXC_HAS_FORTRAN} "GAUXC_HAS_HOST" ${GAUXC_HAS_HOST} "GAUXC_HAS_DEVICE" ${GAUXC_HAS_DEVICE} "GAUXC_HAS_CUDA" ${GAUXC_HAS_CUDA} @@ -214,13 +257,28 @@ install( FILES_MATCHING PATTERN "*.h" ) +if( GAUXC_HAS_FORTRAN ) + # Install Fortran modules + install( + DIRECTORY ${PROJECT_BINARY_DIR}/modules/ + DESTINATION include/gauxc/modules + FILES_MATCHING PATTERN "*.mod" + ) +endif() + # Install generated headers install( FILES ${PROJECT_BINARY_DIR}/include/gauxc/gauxc_config.h DESTINATION include/gauxc ) - - + +if( GAUXC_HAS_FORTRAN ) + install( + FILES ${PROJECT_BINARY_DIR}/include/gauxc/gauxc_config.f + DESTINATION include/gauxc + ) +endif() + # Export target to script set( INSTALL_CONFIGDIR ${CMAKE_INSTALL_LIBDIR}/cmake/gauxc ) install( EXPORT gauxc-targets diff --git a/src/atom.f90 b/src/atom.f90 new file mode 100644 index 00000000..13ba256b --- /dev/null +++ b/src/atom.f90 @@ -0,0 +1,31 @@ +! GauXC Copyright (c) 2020-2024, The Regents of the University of California, +! through Lawrence Berkeley National Laboratory (subject to receipt of +! any required approvals from the U.S. Dept. of Energy). +! +! (c) 2024-2025, Microsoft Corporation +! +! All rights reserved. +! +! See LICENSE.txt for details + +!> @brief Module defining atomic data structures and routines for GauXC +module gauxc_atom + use iso_c_binding, only : c_int64_t, c_double + implicit none + private + + !> @brief Data structure representing an atom + type, bind(c), public :: gauxc_atom_type + !> Atomic number + integer(c_int64_t) :: atomic_number + !> Cartesian x coordinate + real(c_double) :: x + !> Cartesian y coordinate + real(c_double) :: y + !> Cartesian z coordinate + real(c_double) :: z + end type gauxc_atom_type + +contains + +end module gauxc_atom \ No newline at end of file diff --git a/src/basisset.f90 b/src/basisset.f90 new file mode 100644 index 00000000..3dee6d16 --- /dev/null +++ b/src/basisset.f90 @@ -0,0 +1,76 @@ +! GauXC Copyright (c) 2020-2024, The Regents of the University of California, +! through Lawrence Berkeley National Laboratory (subject to receipt of +! any required approvals from the U.S. Dept. of Energy). +! +! (c) 2024-2025, Microsoft Corporation +! +! All rights reserved. +! +! See LICENSE.txt for details + +!> @brief Module defining basis set functionality for GauXC +module gauxc_basisset + use iso_c_binding, only : c_ptr, c_null_ptr, c_size_t + use gauxc_status, only : gauxc_status_type + use gauxc_types, only : gauxc_header_type, gauxc_type_basisset + use gauxc_shell, only : gauxc_shell_type + implicit none + private + + public :: & + & gauxc_basisset_new, & + & gauxc_basisset_new_from_shells, & + & gauxc_basisset_delete + + public :: & + & gauxc_delete + + !> @brief C interoperable basis set type + type, bind(c), public :: gauxc_basisset_type + !> Header containing type information + type(gauxc_header_type) :: header = gauxc_header_type(gauxc_type_basisset) + !> Pointer to the internal basis set object + type(c_ptr) :: ptr = c_null_ptr + end type gauxc_basisset_type + + interface + !> @brief Create new basis set object + function gauxc_basisset_new(status) result(basis) bind(c) + import :: gauxc_basisset_type, gauxc_status_type + implicit none + !> @param status Status of the operation + type(gauxc_status_type), intent(out) :: status + !> @return Pointer to the newly created basis set object + type(gauxc_basisset_type) :: basis + end function gauxc_basisset_new + + !> @brief Create a new BasisSet instance from an array of Shells + function gauxc_basisset_new_from_shells(status, shells, nshells) result(basis) bind(c) + import :: c_size_t, gauxc_status_type, gauxc_shell_type, gauxc_basisset_type + implicit none + !> @param status Status of the operation + type(gauxc_status_type), intent(out) :: status + !> @param shells Pointer to an array of Shell objects + type(gauxc_shell_type), intent(in) :: shells(*) + !> @param nshells Number of shells in the array + integer(c_size_t), value :: nshells + !> @return Pointer to the newly created basis set object + type(gauxc_basisset_type) :: basis + end function gauxc_basisset_new_from_shells + end interface + + interface gauxc_delete + !> @brief Delete a GauXC basis set object + subroutine gauxc_basisset_delete(status, basis) bind(c) + import :: gauxc_status_type, gauxc_basisset_type + implicit none + !> @param status Status of the operation + type(gauxc_status_type), intent(out) :: status + !> @param basis Pointer to the basis set object to delete + type(gauxc_basisset_type), intent(inout) :: basis + end subroutine gauxc_basisset_delete + end interface gauxc_delete + +contains + +end module gauxc_basisset \ No newline at end of file diff --git a/src/enums.f90 b/src/enums.f90 new file mode 100644 index 00000000..aed799e9 --- /dev/null +++ b/src/enums.f90 @@ -0,0 +1,143 @@ +! GauXC Copyright (c) 2020-2024, The Regents of the University of California, +! through Lawrence Berkeley National Laboratory (subject to receipt of +! any required approvals from the U.S. Dept. of Energy). +! +! (c) 2024-2025, Microsoft Corporation +! +! All rights reserved. +! +! See LICENSE.txt for details + +!> @brief Module defining enumerations for GauXC +module gauxc_enums + use iso_c_binding, only : c_int + implicit none + private + + public :: gauxc_radialquad_becke, gauxc_radialquad_mura_knowles, & + & gauxc_radialquad_murray_handy_laming, gauxc_radialquad_treutler_ahlrichs + enum, bind(c) + !> @brief Becke radial quadrature + enumerator :: gauxc_radialquad_becke + !> @brief Mura-Knowles radial quadrature + enumerator :: gauxc_radialquad_mura_knowles + !> @brief Murray-Handy-Laming radial quadrature + enumerator :: gauxc_radialquad_murray_handy_laming + !> @brief Treutler-Ahlrichs radial quadrature + enumerator :: gauxc_radialquad_treutler_ahlrichs + end enum + + type :: gauxc_radialquad_enum + integer(c_int) :: becke = gauxc_radialquad_becke + integer(c_int) :: mura_knowles = gauxc_radialquad_mura_knowles + integer(c_int) :: murray_handy_laming = gauxc_radialquad_murray_handy_laming + integer(c_int) :: treutler_ahlrichs = gauxc_radialquad_treutler_ahlrichs + end type gauxc_radialquad_enum + type(gauxc_radialquad_enum), parameter, public :: gauxc_radialquad = gauxc_radialquad_enum() + + public :: gauxc_atomicgridsizedefault_finegrid, & + & gauxc_atomicgridsizedefault_ultrafinegrid, & + & gauxc_atomicgridsizedefault_superfinegrid, & + & gauxc_atomicgridsizedefault_gm3, & + & gauxc_atomicgridsizedefault_gm5 + enum, bind(c) + !> @brief Fine grid size defaults for atomic grids + enumerator :: gauxc_atomicgridsizedefault_finegrid + !> @brief Ultrafine grid size defaults for atomic grids + enumerator :: gauxc_atomicgridsizedefault_ultrafinegrid + !> @brief Superfine grid size defaults for atomic grids + enumerator :: gauxc_atomicgridsizedefault_superfinegrid + !> @brief Treutler-Ahlrichs GM3 grid size defaults for atomic grids + enumerator :: gauxc_atomicgridsizedefault_gm3 + !> @brief Treutler-Ahlrichs GM5 grid size defaults for atomic grids + enumerator :: gauxc_atomicgridsizedefault_gm5 + end enum + + type :: gauxc_atomicgridsizedefault_enum + integer(c_int) :: finegrid = gauxc_atomicgridsizedefault_finegrid + integer(c_int) :: ultrafinegrid = gauxc_atomicgridsizedefault_ultrafinegrid + integer(c_int) :: superfinegrid = gauxc_atomicgridsizedefault_superfinegrid + integer(c_int) :: gm3 = gauxc_atomicgridsizedefault_gm3 + integer(c_int) :: gm5 = gauxc_atomicgridsizedefault_gm5 + end type gauxc_atomicgridsizedefault_enum + type(gauxc_atomicgridsizedefault_enum), parameter, public :: & + & gauxc_atomicgridsizedefault = gauxc_atomicgridsizedefault_enum() + + public :: gauxc_xcweightalg_notpartitioned, & + & gauxc_xcweightalg_becke, & + & gauxc_xcweightalg_ssf, & + & gauxc_xcweightalg_lko + enum, bind(c) + !> @brief Exchange-correlation weight algorithm: Not partitioned + enumerator :: gauxc_xcweightalg_notpartitioned + !> @brief Exchange-correlation weight algorithm: Becke + enumerator :: gauxc_xcweightalg_becke + !> @brief Exchange-correlation weight algorithm: Stratmann-Scuseria-Frisch + enumerator :: gauxc_xcweightalg_ssf + !> @brief Exchange-correlation weight algorithm: Lauqua-Kuessman-Ochsenfeld + enumerator :: gauxc_xcweightalg_lko + end enum + + type :: gauxc_xcweightalg_enum + integer(c_int) :: notpartitioned = gauxc_xcweightalg_notpartitioned + integer(c_int) :: becke = gauxc_xcweightalg_becke + integer(c_int) :: ssf = gauxc_xcweightalg_ssf + integer(c_int) :: lko = gauxc_xcweightalg_lko + end type gauxc_xcweightalg_enum + type(gauxc_xcweightalg_enum), parameter, public :: & + & gauxc_xcweightalg = gauxc_xcweightalg_enum() + + public :: gauxc_executionspace_host, gauxc_executionspace_device + enum, bind(c) + !> @brief Execute tasks on the host + enumerator :: gauxc_executionspace_host + !> @brief Execute tasks on the device + enumerator :: gauxc_executionspace_device + end enum + + type :: gauxc_executionspace_enum + integer(c_int) :: host = gauxc_executionspace_host + integer(c_int) :: device = gauxc_executionspace_device + end type gauxc_executionspace_enum + type(gauxc_executionspace_enum), parameter, public :: & + & gauxc_executionspace = gauxc_executionspace_enum() + + public :: gauxc_supportedalg_xc, gauxc_supportedalg_den, gauxc_supportedalg_snlink + enum, bind(c) + !> @brief Supported algorithm: Exchange-correlation + enumerator :: gauxc_supportedalg_xc + !> @brief Supported algorithm: Density + enumerator :: gauxc_supportedalg_den + !> @brief Supported algorithm: SNLINK + enumerator :: gauxc_supportedalg_snlink + end enum + + type :: gauxc_supportedalg_enum + integer(c_int) :: xc = gauxc_supportedalg_xc + integer(c_int) :: den = gauxc_supportedalg_den + integer(c_int) :: snlink = gauxc_supportedalg_snlink + end type gauxc_supportedalg_enum + type(gauxc_supportedalg_enum), parameter, public :: & + & gauxc_supportedalg = gauxc_supportedalg_enum() + + public :: gauxc_pruningscheme_unpruned, & + & gauxc_pruningscheme_robust, & + & gauxc_pruningscheme_treutler + enum, bind(c) + !> @brief Pruning scheme: Unpruned atomic quadrature + enumerator :: gauxc_pruningscheme_unpruned + !> @brief Pruning scheme: The "Robust" scheme of Psi4 + enumerator :: gauxc_pruningscheme_robust + !> @brief Pruning scheme: The Treutler-Ahlrichs scheme + enumerator :: gauxc_pruningscheme_treutler + end enum + + type :: gauxc_pruningscheme_enum + integer(c_int) :: unpruned = gauxc_pruningscheme_unpruned + integer(c_int) :: robust = gauxc_pruningscheme_robust + integer(c_int) :: treutler = gauxc_pruningscheme_treutler + end type gauxc_pruningscheme_enum + type(gauxc_pruningscheme_enum), parameter, public :: & + & gauxc_pruningscheme = gauxc_pruningscheme_enum() + +end module gauxc_enums \ No newline at end of file diff --git a/src/external/CMakeLists.txt b/src/external/CMakeLists.txt index a5394d6d..689dcd92 100644 --- a/src/external/CMakeLists.txt +++ b/src/external/CMakeLists.txt @@ -36,6 +36,9 @@ if( GAUXC_ENABLE_HDF5 ) if( GAUXC_ENABLE_C ) target_sources( gauxc PRIVATE c_hdf5_read.cxx c_hdf5_write.cxx ) endif() + if( GAUXC_ENABLE_FORTRAN ) + target_sources( gauxc PRIVATE hdf5_read.f90 hdf5_write.f90 ) + endif() target_link_libraries( gauxc PUBLIC HighFive ) else() message(WARNING "GAUXC_ENABLE_HDF5 was enabled, but HDF5 was not found, Disabling HDF5 Bindings") diff --git a/src/external/hdf5_read.f90 b/src/external/hdf5_read.f90 new file mode 100644 index 00000000..00a9b15c --- /dev/null +++ b/src/external/hdf5_read.f90 @@ -0,0 +1,146 @@ +! GauXC Copyright (c) 2020-2024, The Regents of the University of California, +! through Lawrence Berkeley National Laboratory (subject to receipt of +! any required approvals from the U.S. Dept. of Energy). +! +! (c) 2024-2025, Microsoft Corporation +! +! All rights reserved. +! +! See LICENSE.txt for details + +!> @brief Module defining HDF5 read functionality for GauXC +module gauxc_external_hdf5_read + use iso_c_binding, only : c_ptr, c_char, c_null_char + use gauxc_status, only : gauxc_status_type + use gauxc_molecule, only : gauxc_molecule_type + use gauxc_basisset, only : gauxc_basisset_type + use gauxc_matrix, only : gauxc_matrix_type + implicit none + private + + public :: & + & gauxc_molecule_read_hdf5_record, & + & gauxc_basisset_read_hdf5_record, & + & gauxc_matrix_read_hdf5_record + + public :: & + & gauxc_read_hdf5_record + + interface + !> @brief Read a GauXC molecule from an HDF5 file + subroutine gauxc_molecule_read_hdf5_record_c(status, mol, fname, dset) & + & bind(c, name="gauxc_molecule_read_hdf5_record") + import :: gauxc_status_type, gauxc_molecule_type, c_char + !> @param status GauXC status object + type(gauxc_status_type), intent(out) :: status + !> @param mol GauXC molecule object to populate + type(gauxc_molecule_type), value :: mol + !> @param fname Name of HDF5 file + character(kind=c_char), intent(in) :: fname(*) + !> @param dset Name of dataset within HDF5 file + character(kind=c_char), intent(in) :: dset(*) + end subroutine gauxc_molecule_read_hdf5_record_c + + !> @brief Read a GauXC basis set from an HDF5 file + subroutine gauxc_basisset_read_hdf5_record_c(status, basis, fname, dset) & + & bind(c, name="gauxc_basisset_read_hdf5_record") + import :: gauxc_status_type, gauxc_basisset_type, c_char + !> @param status GauXC status object + type(gauxc_status_type), intent(out) :: status + !> @param basis GauXC basis set object to populate + type(gauxc_basisset_type), value :: basis + !> @param fname Name of HDF5 file + character(kind=c_char), intent(in) :: fname(*) + !> @param dset Name of dataset within HDF5 file + character(kind=c_char), intent(in) :: dset(*) + end subroutine gauxc_basisset_read_hdf5_record_c + + !> @brief Read a GauXC matrix from an HDF5 file + subroutine gauxc_matrix_read_hdf5_record_c(status, matrix, fname, dset) & + & bind(c, name="gauxc_matrix_read_hdf5_record") + import :: gauxc_status_type, gauxc_matrix_type, c_char + !> @param status GauXC status object + type(gauxc_status_type), intent(out) :: status + !> @param matrix GauXC matrix object to populate + type(gauxc_matrix_type), value :: matrix + !> @param fname Name of HDF5 file + character(kind=c_char), intent(in) :: fname(*) + !> @param dset Name of dataset within HDF5 file + character(kind=c_char), intent(in) :: dset(*) + end subroutine gauxc_matrix_read_hdf5_record_c + end interface + + interface gauxc_read_hdf5_record + module procedure gauxc_molecule_read_hdf5_record + module procedure gauxc_basisset_read_hdf5_record + module procedure gauxc_matrix_read_hdf5_record + end interface gauxc_read_hdf5_record + +contains + + !> @brief Read a GauXC molecule from an HDF5 file + subroutine gauxc_molecule_read_hdf5_record(status, mol, fname, dset) + !> @param status GauXC status object + type(gauxc_status_type), intent(out) :: status + !> @param mol GauXC molecule object to populate + type(gauxc_molecule_type), value :: mol + !> @param fname Name of HDF5 file + character(kind=c_char, len=*), intent(in) :: fname + !> @param dset Name of dataset within HDF5 file + character(kind=c_char, len=*), intent(in) :: dset + + character(kind=c_char), allocatable :: c_fname(:) + character(kind=c_char), allocatable :: c_dset(:) + + c_fname = transfer(fname // c_null_char, [character(kind=c_char) ::], & + & len(fname) + 1) + c_dset = transfer(dset // c_null_char, [character(kind=c_char) ::], & + & len(dset) + 1) + + call gauxc_molecule_read_hdf5_record_c(status, mol, c_fname, c_dset) + end subroutine gauxc_molecule_read_hdf5_record + + !> @brief Read a GauXC basis set from an HDF5 file + subroutine gauxc_basisset_read_hdf5_record(status, basis, fname, dset) + !> @param status GauXC status object + type(gauxc_status_type), intent(out) :: status + !> @param basis GauXC basis set object to populate + type(gauxc_basisset_type), value :: basis + !> @param fname Name of HDF5 file + character(kind=c_char, len=*), intent(in) :: fname + !> @param dset Name of dataset within HDF5 file + character(kind=c_char, len=*), intent(in) :: dset + + character(kind=c_char), allocatable :: c_fname(:) + character(kind=c_char), allocatable :: c_dset(:) + + c_fname = transfer(fname // c_null_char, [character(kind=c_char) ::], & + & len(fname) + 1) + c_dset = transfer(dset // c_null_char, [character(kind=c_char) ::], & + & len(dset) + 1) + + call gauxc_basisset_read_hdf5_record_c(status, basis, c_fname, c_dset) + end subroutine gauxc_basisset_read_hdf5_record + + !> @brief Read a GauXC matrix from an HDF5 file + subroutine gauxc_matrix_read_hdf5_record(status, matrix, fname, dset) + !> @param status GauXC status object + type(gauxc_status_type), intent(out) :: status + !> @param matrix GauXC matrix object to populate + type(gauxc_matrix_type), value :: matrix + !> @param fname Name of HDF5 file + character(kind=c_char, len=*), intent(in) :: fname + !> @param dset Name of dataset within HDF5 file + character(kind=c_char, len=*), intent(in) :: dset + + character(kind=c_char), allocatable :: c_fname(:) + character(kind=c_char), allocatable :: c_dset(:) + + c_fname = transfer(fname // c_null_char, [character(kind=c_char) ::], & + & len(fname) + 1) + c_dset = transfer(dset // c_null_char, [character(kind=c_char) ::], & + & len(dset) + 1) + + call gauxc_matrix_read_hdf5_record_c(status, matrix, c_fname, c_dset) + end subroutine gauxc_matrix_read_hdf5_record +end module gauxc_external_hdf5_read diff --git a/src/external/hdf5_write.f90 b/src/external/hdf5_write.f90 new file mode 100644 index 00000000..caffac68 --- /dev/null +++ b/src/external/hdf5_write.f90 @@ -0,0 +1,146 @@ +! GauXC Copyright (c) 2020-2024, The Regents of the University of California, +! through Lawrence Berkeley National Laboratory (subject to receipt of +! any required approvals from the U.S. Dept. of Energy). +! +! (c) 2024-2025, Microsoft Corporation +! +! All rights reserved. +! +! See LICENSE.txt for details + +!> @brief Module defining HDF5 write functionality for GauXC +module gauxc_external_hdf5_write + use iso_c_binding, only : c_ptr, c_char, c_null_char + use gauxc_status, only : gauxc_status_type + use gauxc_molecule, only : gauxc_molecule_type + use gauxc_basisset, only : gauxc_basisset_type + use gauxc_matrix, only : gauxc_matrix_type + implicit none + private + + public :: & + & gauxc_molecule_write_hdf5_record, & + & gauxc_basisset_write_hdf5_record, & + & gauxc_matrix_write_hdf5_record + + public :: & + & gauxc_write_hdf5_record + + interface + !> @brief Write a GauXC molecule to an HDF5 file + subroutine gauxc_molecule_write_hdf5_record_c(status, mol, fname, dset) & + & bind(c, name="gauxc_molecule_write_hdf5_record") + import :: gauxc_status_type, gauxc_molecule_type, c_char + !> @param status GauXC status object + type(gauxc_status_type), intent(out) :: status + !> @param mol GauXC molecule object to write + type(gauxc_molecule_type), value :: mol + !> @param fname Name of HDF5 file + character(kind=c_char), intent(in) :: fname(*) + !> @param dset Name of dataset within HDF5 file + character(kind=c_char), intent(in) :: dset(*) + end subroutine gauxc_molecule_write_hdf5_record_c + + !> @brief Write a GauXC basis set to an HDF5 file + subroutine gauxc_basisset_write_hdf5_record_c(status, basis, fname, dset) & + & bind(c, name="gauxc_basisset_write_hdf5_record") + import :: gauxc_status_type, gauxc_basisset_type, c_char + !> @param status GauXC status object + type(gauxc_status_type), intent(out) :: status + !> @param basis GauXC basis set object to write + type(gauxc_basisset_type), value :: basis + !> @param fname Name of HDF5 file + character(kind=c_char), intent(in) :: fname(*) + !> @param dset Name of dataset within HDF5 file + character(kind=c_char), intent(in) :: dset(*) + end subroutine gauxc_basisset_write_hdf5_record_c + + !> @brief Write a GauXC matrix to an HDF5 file + subroutine gauxc_matrix_write_hdf5_record_c(status, matrix, fname, dset) & + & bind(c, name="gauxc_matrix_write_hdf5_record") + import :: gauxc_status_type, gauxc_matrix_type, c_char + !> @param status GauXC status object + type(gauxc_status_type), intent(out) :: status + !> @param matrix GauXC matrix object to write + type(gauxc_matrix_type), value :: matrix + !> @param fname Name of HDF5 file + character(kind=c_char), intent(in) :: fname(*) + !> @param dset Name of dataset within HDF5 file + character(kind=c_char), intent(in) :: dset(*) + end subroutine gauxc_matrix_write_hdf5_record_c + end interface + + interface gauxc_write_hdf5_record + module procedure gauxc_molecule_write_hdf5_record + module procedure gauxc_basisset_write_hdf5_record + module procedure gauxc_matrix_write_hdf5_record + end interface gauxc_write_hdf5_record + +contains + + !> @brief Write a GauXC molecule to an HDF5 file + subroutine gauxc_molecule_write_hdf5_record(status, mol, fname, dset) + !> @param status GauXC status object + type(gauxc_status_type), intent(out) :: status + !> @param mol GauXC molecule object to write + type(gauxc_molecule_type), value :: mol + !> @param fname Name of HDF5 file + character(kind=c_char, len=*), intent(in) :: fname + !> @param dset Name of dataset within HDF5 file + character(kind=c_char, len=*), intent(in) :: dset + + character(kind=c_char), allocatable :: c_fname(:) + character(kind=c_char), allocatable :: c_dset(:) + + c_fname = transfer(fname // c_null_char, [character(kind=c_char) ::], & + & len(fname) + 1) + c_dset = transfer(dset // c_null_char, [character(kind=c_char) ::], & + & len(dset) + 1) + + call gauxc_molecule_write_hdf5_record_c(status, mol, c_fname, c_dset) + end subroutine gauxc_molecule_write_hdf5_record + + !> @brief Write a GauXC basis set to an HDF5 file + subroutine gauxc_basisset_write_hdf5_record(status, basis, fname, dset) + !> @param status GauXC status object + type(gauxc_status_type), intent(out) :: status + !> @param basis GauXC basis set object to write + type(gauxc_basisset_type), value :: basis + !> @param fname Name of HDF5 file + character(kind=c_char, len=*), intent(in) :: fname + !> @param dset Name of dataset within HDF5 file + character(kind=c_char, len=*), intent(in) :: dset + + character(kind=c_char), allocatable :: c_fname(:) + character(kind=c_char), allocatable :: c_dset(:) + + c_fname = transfer(fname // c_null_char, [character(kind=c_char) ::], & + & len(fname) + 1) + c_dset = transfer(dset // c_null_char, [character(kind=c_char) ::], & + & len(dset) + 1) + + call gauxc_basisset_write_hdf5_record_c(status, basis, c_fname, c_dset) + end subroutine gauxc_basisset_write_hdf5_record + + !> @brief Write a GauXC matrix to an HDF5 file + subroutine gauxc_matrix_write_hdf5_record(status, matrix, fname, dset) + !> @param status GauXC status object + type(gauxc_status_type), intent(out) :: status + !> @param matrix GauXC matrix object to write + type(gauxc_matrix_type), value :: matrix + !> @param fname Name of HDF5 file + character(kind=c_char, len=*), intent(in) :: fname + !> @param dset Name of dataset within HDF5 file + character(kind=c_char, len=*), intent(in) :: dset + + character(kind=c_char), allocatable :: c_fname(:) + character(kind=c_char), allocatable :: c_dset(:) + + c_fname = transfer(fname // c_null_char, [character(kind=c_char) ::], & + & len(fname) + 1) + c_dset = transfer(dset // c_null_char, [character(kind=c_char) ::], & + & len(dset) + 1) + + call gauxc_matrix_write_hdf5_record_c(status, matrix, c_fname, c_dset) + end subroutine gauxc_matrix_write_hdf5_record +end module gauxc_external_hdf5_write \ No newline at end of file diff --git a/src/functional.f90 b/src/functional.f90 new file mode 100644 index 00000000..c09deeb9 --- /dev/null +++ b/src/functional.f90 @@ -0,0 +1,608 @@ +! GauXC Copyright (c) 2020-2024, The Regents of the University of California, +! through Lawrence Berkeley National Laboratory (subject to receipt of +! any required approvals from the U.S. Dept. of Energy). +! +! (c) 2024-2025, Microsoft Corporation +! +! All rights reserved. +! +! See LICENSE.txt for details + +!> @brief Module defining exchange-correlation functionals for GauXC +module gauxc_xc_functional + use iso_c_binding, only : c_ptr, c_null_ptr, c_char, c_int, c_bool, c_null_char + use gauxc_status, only : gauxc_status_type + use gauxc_types, only : gauxc_header_type, gauxc_type_functional + implicit none + private + + public :: & + & gauxc_functional_from_enum, & + & gauxc_functional_from_string, & + & gauxc_functional_delete + + public :: & + & gauxc_delete + + enum, bind(c) + !> @brief Slater exchange & Vosko, Wilk & Nusair correlation (VWN3) + !> - P. A. M. Dirac., Math. Proc. Cambridge Philos. Soc. 26, 376 (1930) (doi: 10.1017/S0305004100016108) + !> - F. Bloch., Z. Phys. 57, 545 (1929) (doi: 10.1007/BF01340281) + !> - S. H. Vosko, L. Wilk, and M. Nusair., Can. J. Phys. 58, 1200 (1980) (doi: 10.1139/p80-159) + !> - libxc names: LDA_X (id=1) and LDA_C_VWN_3 (id=30) + enumerator :: gauxc_functional_svwn3 + + !> @brief Slater exchange & Vosko, Wilk & Nusair correlation (VWN5) + !> - P. A. M. Dirac., Math. Proc. Cambridge Philos. Soc. 26, 376 (1930) (doi: 10.1017/S0305004100016108) + !> - F. Bloch., Z. Phys. 57, 545 (1929) (doi: 10.1007/BF01340281) + !> - S. H. Vosko, L. Wilk, and M. Nusair., Can. J. Phys. 58, 1200 (1980) (doi: 10.1139/p80-159) + !> - libxc names: LDA_X (id=1) and LDA_C_VWN (id=7) + !> - xcfun names: SLATERX and VWN5C + enumerator :: gauxc_functional_svwn5 + + !> @brief Becke 88 exchange & Lee, Yang & Parr correlation + !> - A. D. Becke., Phys. Rev. A 38, 3098 (1988) (doi: 10.1103/PhysRevA.38.3098) + !> - C. Lee, W. Yang, and R. G. Parr., Phys. Rev. B 37, 785 (1988) (doi: 10.1103/PhysRevB.37.785) + !> - B. Miehlich, A. Savin, H. Stoll, and H. Preuss., Chem. Phys. Lett. 157, 200 (1989) (doi: 10.1016/0009-2614(89)87234-3) + !> - libxc names: GGA_X_B88 (id=106) and GGA_C_LYP (id=131) + !> - xcfun names: BECKEX and LYPC + enumerator :: gauxc_functional_blyp + + !> @brief Becke 88 exchange & Lee, Yang & Parr correlation, 3-parameter hybrid + !> - P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) (doi: 10.1021/j100096a001) + !> - libxc name: HYB_GGA_XC_B3LYP (id=402) + enumerator :: gauxc_functional_b3lyp + + !> @brief Perdew-Burke-Ernzerhof exchange & correlation + !> - J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996) (doi: 10.1103/PhysRevLett.77.3865) + !> - J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997) (doi: 10.1103/PhysRevLett.78.1396) + !> - libxc names: GGA_X_PBE (id=101) & GGA_C_PBE (id=130) + !> - xcfun names: PBEEX and PBEC + enumerator :: gauxc_functional_pbe + + !> @brief revised Perdew-Burke-Ernzerhof exchange & original PBE correlation + !> - Y. Zhang and W. Yang., Phys. Rev. Lett. 80, 890 (1998) (doi: 10.1103/PhysRevLett.80.890) + !> - J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996) (doi: 10.1103/PhysRevLett.77.3865) + !> - J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997) (doi: 10.1103/PhysRevLett.78.1396) + !> - libxc names: GGA_X_PBE_R (id=102) & GGA_C_PBE (id=130) + enumerator :: gauxc_functional_revpbe + + !> @brief Perdew-Burke-Ernzerhof exchange & correlation, 1-parameter hybrid + !> - C. Adamo and V. Barone., J. Chem. Phys. 110, 6158 (1999) (doi: 10.1063/1.478522) + !> - M. Ernzerhof and G. E. Scuseria., J. Chem. Phys. 110, 5029 (1999) (doi: 10.1063/1.478401) + !> - libxc name: HYB_GGA_XC_PBEH (id=406) + enumerator :: gauxc_functional_pbe0 + + !> @brief Strongly constrained and appropriately normed (SCAN) meta-GGA + !> - J. Sun, A. Ruzsinszky, and J. P. Perdew., Phys. Rev. Lett. 115, 036402 (2015) (doi: 10.1103/PhysRevLett.115.036402) + !> - libxc names: MGGA_X_SCAN (id=263) & MGGA_C_SCAN (id=267) + enumerator :: gauxc_functional_scan + + !> @brief Regularized & restored strongly constrained and appropriately normed (R2SCAN) meta-GGA + !> - J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun., J. Phys. Chem. Lett. 11, 8208-8215 (2020) (doi: 10.1021/acs.jpclett.0c02405) + !> - J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun., J. Phys. Chem. Lett. 11, 9248-9248 (2020) (doi: 10.1021/acs.jpclett.0c03077) + !> - libxc names: MGGA_X_R2SCAN (id=497) & MGGA_C_R2SCAN (id=498) + enumerator :: gauxc_functional_r2scan + + !> @brief Regularized & restored strongly constrained and appropriately normed (R2SCAN) meta-GGA, deorbitalized version + !> - D. Mejía-Rodríguez and S. B. Trickey., Phys. Rev. B 102, 121109 (2020) (doi: 10.1103/PhysRevB.102.121109) + !> - J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun., J. Phys. Chem. Lett. 11, 8208-8215 (2020) (doi: 10.1021/acs.jpclett.0c02405) + !> - J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun., J. Phys. Chem. Lett. 11, 9248-9248 (2020) (doi: 10.1021/acs.jpclett.0c03077) + !> - libxc names: MGGA_X_R2SCANL (id=718) & MGGA_C_R2SCANL (id=719) + enumerator :: gauxc_functional_r2scanl + + !> @brief Minnesota 2006 hybrid functional + !> - Y. Zhao and D. G. Truhlar., Theor. Chem. Acc. 120, 215 (2008) (doi: 10.1007/s00214-007-0310-x) + !> - libxc names: HYB_MGGA_X_M06_2X (id=450) & MGGA_C_M06_2X (id=236) + !> - xcfun names: M062X and M062C + enumerator :: gauxc_functional_m062x + + !> @brief Perdew, Kurth, Zupan, and Blaha + !> - J. P. Perdew, S. Kurth, A. Zupan, and P. Blaha., Phys. Rev. Lett. 82, 2544 (1999) (doi: 10.1103/PhysRevLett.82.2544) + !> - libxc names: MGGA_X_PKZB (id=213) & MGGA_C_PKZB (id=239) + enumerator :: gauxc_functional_pkzb + + !> @brief epc17(-1): electron-proton correlation 2017 + !> - Y. Yang, K. R. Brorsen, T. Culpitt, M. V. Pak, and S. Hammes-Schiffer., J. Chem. Phys. 147, 114113 (2017) (doi: 10.1063/1.4996038) + !> - libxc name: LDA_C_EPC17 (id=328) + enumerator :: gauxc_functional_epc17_1 + + !> @brief epc17-2: electron-proton correlation 2017 for proton affinities + !> - K. R. Brorsen, Y. Yang, and S. Hammes-Schiffer., J. Phys. Chem. Lett. 8, 3488-3493 (2017) (doi: 10.1021/acs.jpclett.7b01442) + !> - libxc name: LDA_C_EPC17_2 (id=329) + enumerator :: gauxc_functional_epc17_2 + + !> @brief epc18-1: electron-proton correlation 2018 + !> - K. R. Brorsen, P. E. Schneider, and S. Hammes-Schiffer., J. Chem. Phys. 149, 044110 (2018) (doi: 10.1063/1.5037945) + !> - libxc name: LDA_C_EPC18_1 (id=330) + enumerator :: gauxc_functional_epc18_1 + + !> @brief epc18-2: electron-proton correlation 2018 for proton affinities + !> - K. R. Brorsen, P. E. Schneider, and S. Hammes-Schiffer., J. Chem. Phys. 149, 044110 (2018) (doi: 10.1063/1.5037945) + !> - libxc name: LDA_C_EPC18_2 (id=331) + enumerator :: gauxc_functional_epc18_2 + + !> @brief Grimme's parametrization of the B97 functional, original D2 variant + !> - S. Grimme., J. Comput. Chem. 27, 1787 (2006) (doi: 10.1002/jcc.20495) + !> - libxc name: GGA_XC_B97_D (id=170) + enumerator :: gauxc_functional_b97d + + !> @brief Grimme's parametrization of the B97 functional, D3(0) variant + !> - S. Grimme., J. Comput. Chem. 27, 1787 (2006) (doi: 10.1002/jcc.20495) + !> - libxc name: GGA_XC_B97_D (id=170) + enumerator :: gauxc_functional_b97d3zero + + !> @brief Coulomb-attenuating method range-separated hybrid functional + !> - T. Yanai, D. P. Tew, and N. C. Handy., Chem. Phys. Lett. 393, 51 (2004) (doi: 10.1016/j.cplett.2004.06.011) + !> - libxc name: HYB_GGA_XC_CAM_B3LYP (id=433) + enumerator :: gauxc_functional_camb3lyp + + !> @brief Slater exchange + !> - P. A. M. Dirac., Math. Proc. Cambridge Philos. Soc. 26, 376 (1930) (doi: 10.1017/S0305004100016108) + !> - F. Bloch., Z. Phys. 57, 545 (1929) (doi: 10.1007/BF01340281) + !> - libxc name: LDA_X (id=1) + !> - xcfun name: SLATERX + enumerator :: gauxc_functional_lda + + !> @brief Minnesota 2006 meta-GGA functional + !> - Y. Zhao and D. G. Truhlar., J. Chem. Phys. 125, 194101 (2006) (doi: 10.1063/1.2370993) + !> - Y. Zhao and D. G. Truhlar., Theor. Chem. Acc. 120, 215 (2008) (doi: 10.1007/s00214-007-0310-x) + !> - libxc names: MGGA_X_M06_L (id=203) & MGGA_C_M06_L (id=233) + enumerator :: gauxc_functional_m06l + + !> @brief Strongly constrained and appropriately normed (SCAN) meta-GGA, 1-parameter hybrid + !> - K. Hui and J.-D. Chai., J. Chem. Phys. 144, 044114 (2016) (doi: 10.1063/1.4940734) + !> - J. Sun, A. Ruzsinszky, and J. P. Perdew., Phys. Rev. Lett. 115, 036402 (2015) (doi: 10.1103/PhysRevLett.115.036402) + !> - libxc names: HYB_MGGA_X_SCAN0 (id=264) & MGGA_C_SCAN (id=267) + enumerator :: gauxc_functional_scan0 + + !> @brief Slater exchange & Perdew, Wang 92 correlation + !> - P. A. M. Dirac., Math. Proc. Cambridge Philos. Soc. 26, 376 (1930) (doi: 10.1017/S0305004100016108) + !> - F. Bloch., Z. Phys. 57, 545 (1929) (doi: 10.1007/BF01340281) + !> - J. P. Perdew and Y. Wang., Phys. Rev. B 45, 13244 (1992) (doi: 10.1103/PhysRevB.45.13244) + !> - libxc names: LDA_X (id=1) and LDA_C_PW (id=12) + enumerator :: gauxc_functional_spw92 + + !> @brief Tao, Perdew, Staroverov & Scuseria meta-GGA + !> - J. Tao, J. P. Perdew, V. N. Staroverov, and G. E. Scuseria., Phys. Rev. Lett. 91, 146401 (2003) (doi: 10.1103/PhysRevLett.91.146401) + !> - J. P. Perdew, J. Tao, V. N. Staroverov, and G. E. Scuseria., J. Chem. Phys. 120, 6898 (2004) (doi: 10.1063/1.1665298) + !> - libxc names: MGGA_X_TPSS (id=202) and MGGA_C_TPSS (id=231) + enumerator :: gauxc_functional_tpss + + !> @brief Tao, Perdew, Staroverov & Scuseria meta-GGA, 1-parameter hybrid + !> - V. N. Staroverov, G. E. Scuseria, J. Tao, and J. P. Perdew., J. Chem. Phys. 119, 12129 (2003) (doi: 10.1063/1.1626543) + !> - libxc name: HYB_MGGA_XC_TPSSH (id=457) + enumerator :: gauxc_functional_tpssh + + !> @brief Tao, Perdew, Staroverov & Scuseria meta-GGA, 1-parameter hybrid + !> - S. Grimme., J. Phys. Chem. A 109, 3067-3077 (2005) (doi: 10.1021/jp050036j) + !> - libxc name: HYB_MGGA_XC_TPSS0 (id=396) + enumerator :: gauxc_functional_tpss0 + + !> @brief Vosko, Wilk & Nusair correlation (VWN3) + !> - S. H. Vosko, L. Wilk, and M. Nusair., Can. J. Phys. 58, 1200 (1980) (doi: 10.1139/p80-159) + !> - libxc name: LDA_C_VWN_3 (id=30) + enumerator :: gauxc_functional_vwn3 + + !> @brief Vosko, Wilk & Nusair correlation (VWN5) + !> - S. H. Vosko, L. Wilk, and M. Nusair., Can. J. Phys. 58, 1200 (1980) (doi: 10.1139/p80-159) + !> - libxc name: LDA_C_VWN (id=7) + enumerator :: gauxc_functional_vwn5 + + !> @brief HJS screened PBE exchange & original PBE correlation + !> - T. M. Henderson, B. G. Janesko, and G. E. Scuseria., J. Chem. Phys. 128, 194105 (2008) (doi: 10.1063/1.2921797) + !> - J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996) (doi: 10.1103/PhysRevLett.77.3865) + !> - J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997) (doi: 10.1103/PhysRevLett.78.1396) + !> - libxc names: GGA_X_HJS_PBE (id=525) & GGA_C_PBE (id=130) + enumerator :: gauxc_functional_lrcwpbe + + !> @brief HJS screened PBE exchange & original PBE correlation, hybrid version + !> - T. M. Henderson, B. G. Janesko, and G. E. Scuseria., J. Chem. Phys. 128, 194105 (2008) (doi: 10.1063/1.2921797) + !> - J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996) (doi: 10.1103/PhysRevLett.77.3865) + !> - J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997) (doi: 10.1103/PhysRevLett.78.1396) + !> - libxc name: HYB_GGA_XC_HJS_PBE (id=429) + enumerator :: gauxc_functional_lrcwpbeh + + !> @brief Becke 88 exchange and Perdew 86 correlation + !> - A. D. Becke., Phys. Rev. A 38, 3098 (1988) (doi: 10.1103/PhysRevA.38.3098) + !> - J. P. Perdew., Phys. Rev. B 33, 8822 (1986) (doi: 10.1103/PhysRevB.33.8822) + !> - libxc names: GGA_X_B88 (id=106) and GGA_C_P86 (id=132) + enumerator :: gauxc_functional_bp86 + + !> @brief Heyd-Scuseria-Ernzerhof screened hybrid functional (HSE03) + !> - J. Heyd, G. E. Scuseria, and M. Ernzerhof., J. Chem. Phys. 118, 8207 (2003) (doi: 10.1063/1.1564060) + !> - J. Heyd, G. E. Scuseria, and M. Ernzerhof., J. Chem. Phys. 124, 219906 (2006) (doi: 10.1063/1.2204597) + !> - libxc name: HYB_GGA_XC_HSE03 (id=427) + enumerator :: gauxc_functional_hse03 + + !> @brief Heyd-Scuseria-Ernzerhof screened hybrid functional (HSE06) + !> - J. Heyd, G. E. Scuseria, and M. Ernzerhof., J. Chem. Phys. 118, 8207 (2003) (doi: 10.1063/1.1564060) + !> - J. Heyd, G. E. Scuseria, and M. Ernzerhof., J. Chem. Phys. 124, 219906 (2006) (doi: 10.1063/1.2204597) + !> - A. V. Krukau, O. A. Vydrov, A. F. Izmaylov, and G. E. Scuseria., J. Chem. Phys. 125, 224106 (2006) (doi: 10.1063/1.2404663) + !> - libxc name: HYB_GGA_XC_HSE06 (id=428) + enumerator :: gauxc_functional_hse06 + + !> @brief Revised B3LYP + !> - L. Lu, H. Hu, H. Hou, and B. Wang., Comput. Theor. Chem. 1015, 64 (2013) (doi: 10.1016/j.comptc.2013.04.009) + !> - libxc name: HYB_GGA_XC_REVB3LYP (id=454) + enumerator :: gauxc_functional_revb3lyp + + !> @brief revised Perdew-Burke-Ernzerhof exchange & original PBE correlation, hybrid version + !> - Y. Zhang and W. Yang., Phys. Rev. Lett. 80, 890 (1998) (doi: 10.1103/PhysRevLett.80.890) + !> - J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996) (doi: 10.1103/PhysRevLett.77.3865) + !> - J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997) (doi: 10.1103/PhysRevLett.78.1396) + !> - libxc names: GGA_X_PBE_R (id=102) & GGA_C_PBE (id=130) + enumerator :: gauxc_functional_revpbe0 + + !> @brief revised Tao, Perdew, Staroverov & Scuseria + !> - J. P. Perdew, A. Ruzsinszky, G. I. Csonka, L. A. Constantin, and J. Sun., Phys. Rev. Lett. 103, 026403 (2009) (doi: 10.1103/PhysRevLett.103.026403) + !> - J. P. Perdew, A. Ruzsinszky, G. I. Csonka, L. A. Constantin, and J. Sun., Phys. Rev. Lett. 106, 179902 (2011) (doi: 10.1103/PhysRevLett.106.179902) + !> - libxc names: MGGA_X_REVTPSS (id=212) & MGGA_C_REVTPSS (id=241) + enumerator :: gauxc_functional_revtpss + + !> @brief revTPSSh + !> - G. I. Csonka, J. P. Perdew, and A. Ruzsinszky., J. Chem. Theory Comput. 6, 3688 (2010) (doi: 10.1021/ct100488v) + !> - libxc name: HYB_MGGA_XC_REVTPSSH (id=458) + enumerator :: gauxc_functional_revtpssh + + !> @brief Perdew-Wang 91 exchange and correlation + !> - J. P. Perdew. In P. Ziesche and H. Eschrig, editors, Proceedings of the 75. WE-Heraeus-Seminar and 21st Annual International Symposium on Electronic Structure of Solids, 11. Berlin, 1991. Akademie Verlag. + !> - J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais., Phys. Rev. B 46, 6671 (1992) (doi: 10.1103/PhysRevB.46.6671) + !> - J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais., Phys. Rev. B 48, 4978 (1993) (doi: 10.1103/PhysRevB.48.4978.2) + !> - libxc name: GGA_X_PW91 (id=109) and GGA_C_PW91 (id=134) + enumerator :: gauxc_functional_pw91 + + !> @brief mBEEF exchange and Perdew, Burke & Ernzerhof SOL + !> - J. Wellendorff, K. T. Lundgaard, K. W. Jacobsen, and T. Bligaard., J. Chem. Phys. 140, 144107 (2014) (doi: 10.1063/1.4870397) + !> - J. P. Perdew, A. Ruzsinszky, G. I. Csonka, O. A. Vydrov, G. E. Scuseria, L. A. Constantin, X. Zhou, and K. Burke., Phys. Rev. Lett. 100, 136406 (2008) (doi: 10.1103/PhysRevLett.100.136406) + !> - libxc names: MGGA_X_MBEEF (id=249) and GGA_C_PBE_SOL (id=133) + enumerator :: gauxc_functional_mbeef + + !> @brief The original (ACM, B3PW91) hybrid of Becke + !> - A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (doi: 10.1063/1.464913) + !> - libxc name: HYB_GGA_XC_B3PW91 (id=401) + enumerator :: gauxc_functional_b3pw91 + + !> @brief O3LYP + !> - W.-M. Hoe, A. J. Cohen, and N. C. Handy., Chem. Phys. Lett. 341, 319–328 (2001) (doi: 10.1016/S0009-2614(01)00581-4) + !> - A. J. Cohen and N. C. Handy., Mol. Phys. 99, 607 (2001) (doi: 10.1080/00268970010023435) + !> - libxc name: HYB_GGA_XC_O3LYP (id=404) + enumerator :: gauxc_functional_o3lyp + + !> @brief Handy & Cohen OPTX 01 exchange and Lee, Yang & Parr correlation + !> - N. C. Handy and A. J. Cohen., Mol. Phys. 99, 403 (2001) (doi: 10.1080/00268970010018431) + !> - C. Lee, W. Yang, and R. G. Parr., Phys. Rev. B 37, 785 (1988) (doi: 10.1103/PhysRevB.37.785) + !> - B. Miehlich, A. Savin, H. Stoll, and H. Preuss., Chem. Phys. Lett. 157, 200 (1989) (doi: 10.1016/0009-2614(89)87234-3) + !> - libxc names: GGA_X_OPTX (id=110) & GGA_C_LYP (id=131) + enumerator :: gauxc_functional_olyp + + !> @brief Handy & Cohen OPTX 01 exchange and Perdew, Burke & Ernzerhof correlation + !> - N. C. Handy and A. J. Cohen., Mol. Phys. 99, 403 (2001) (doi: 10.1080/00268970010018431) + !> - J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996) (doi: 10.1103/PhysRevLett.77.3865) + !> - J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997) (doi: 10.1103/PhysRevLett.78.1396) + !> - libxc names: GGA_X_OPTX (id=110) & GGA_C_PBE (id=130) + enumerator :: gauxc_functional_opbe + + !> @brief mPW1K + !> - B. J. Lynch, P. L. Fast, M. Harris, and D. G. Truhlar., J. Phys. Chem. A 104, 4811 (2000) (doi: 10.1021/jp000497z) + !> - libxc name: HYB_GGA_XC_MPW1K (id=405) + enumerator :: gauxc_functional_mpw1k + + !> @brief Revised Perdew-Burke-Ernzerhof exchange by Hammer, Hansen, and Norskov + !> - B. Hammer, L. B. Hansen, and J. K. Nørskov., Phys. Rev. B 59, 7413 (1999) (doi: 10.1103/PhysRevB.59.7413) + !> - libxc name: GGA_X_RPBE (id=117) + enumerator :: gauxc_functional_rpbe + + !> @brief Becke 88 exchange + !> - A. D. Becke., Phys. Rev. A 38, 3098 (1988) (doi: 10.1103/PhysRevA.38.3098) + !> - libxc name: GGA_X_B88 (id=106) + enumerator :: gauxc_functional_b88 + + !> @brief modified Perdew-Wang 91 exchange by Adamo & Barone + !> - C. Adamo and V. Barone., J. Chem. Phys. 108, 664 (1998) (doi: 10.1063/1.475428) + !> - libxc name: GGA_X_MPW91 (id=119) + enumerator :: gauxc_functional_mpw91 + + !> @brief Regularized strongly constrained and appropriately normed (RSCAN) meta-GGA by Bartok and Yates + !> - A. P. Bartók and J. R. Yates., J. Chem. Phys. 150, 161101 (2019) (doi: 10.1063/1.5094646) + !> - libxc names: MGGA_X_RSCAN (id=493) and MGGA_C_RSCAN (id=494) + enumerator :: gauxc_functional_rscan + + !> @brief CAM version of B3LYP, tuned for excitations and properties + !> - K. Okuno, Y. Shigeta, R. Kishi, H. Miyasaka, and M. Nakano., J. Photochem. Photobiol., A 235, 29 (2012) (doi: 10.1016/j.jphotochem.2012.03.003) + !> - libxc name: HYB_GGA_XC_TUNED_CAM_B3LYP (id=434) + enumerator :: gauxc_functional_tunedcamb3lyp + + !> @brief wB97 range-separated functional + !> - J.-D. Chai and M. Head-Gordon., J. Chem. Phys. 128, 084106 (2008) (doi: 10.1063/1.2834918) + !> - libxc name: HYB_GGA_XC_WB97 (id=463) + enumerator :: gauxc_functional_wb97 + + !> @brief wB97X range-separated functional + !> - J.-D. Chai and M. Head-Gordon., J. Chem. Phys. 128, 084106 (2008) (doi: 10.1063/1.2834918) + !> - libxc name: HYB_GGA_XC_WB97X (id=464) + enumerator :: gauxc_functional_wb97x + + !> @brief wB97X-D range-separated functional + !> - J.-D. Chai and M. Head-Gordon., Phys. Chem. Chem. Phys. 10, 6615-6620 (2008) (doi: 10.1039/B810189B) + !> - libxc name: HYB_GGA_XC_WB97X_D (id=471) + enumerator :: gauxc_functional_wb97xd + + !> @brief wB97X-D3 range-separated functional + !> - Y.-S. Lin, G.-D. Li, S.-P. Mao, and J.-D. Chai., J. Chem. Theory Comput. 9, 263-272 (2013) (doi: 10.1021/ct300715s) + !> - libxc name: HYB_GGA_XC_WB97X_D3 (id=399) + enumerator :: gauxc_functional_wb97xd3 + + !> @brief Long-range corrected PBE (LC-wPBE) by Vydrov and Scuseria + !> - O. A. Vydrov and G. E. Scuseria., J. Chem. Phys. 125, 234109 (2006) (doi: 10.1063/1.2409292) + !> - libxc name: HYB_GGA_XC_LC_WPBE (id=478) + enumerator :: gauxc_functional_lcwpbe + + !> @brief X3LYP + !> - X. Xu and W. A. Goddard., Proc. Natl. Acad. Sci. U. S. A. 101, 2673 (2004) (doi: 10.1073/pnas.0308730100) + !> - libxc name: HYB_GGA_XC_X3LYP (id=411) + enumerator :: gauxc_functional_x3lyp + + !> @brief XLYP + !> - X. Xu and W. A. Goddard., Proc. Natl. Acad. Sci. U. S. A. 101, 2673 (2004) (doi: 10.1073/pnas.0308730100) + !> - libxc name: GGA_XC_XLYP (id=166) + enumerator :: gauxc_functional_xlyp + + !> @brief BHandH i.e. BHLYP + !> - A. D. Becke., J. Chem. Phys. 98, 1372 (1993) (doi: 10.1063/1.464304) + !> - Defined through Gaussian implementation. + !> - libxc name: HYB_GGA_XC_BHANDH (id=435) + enumerator :: gauxc_functional_bhandh + + !> @brief Boese-Martin for kinetics + !> - A. D. Boese and J. M. L. Martin., J. Chem. Phys. 121, 3405 (2004) (doi: 10.1063/1.1774975) + !> - libxc names: HYB_MGGA_X_BMK (id=279) & GGA_C_BMK (id=280) + enumerator :: gauxc_functional_bmk + + !> @brief Becke 88 exchange and Perdew 86 based on VWN5 correlation, with more accurate value for ftilde + !> - A. D. Becke., Phys. Rev. A 38, 3098 (1988) (doi: 10.1103/PhysRevA.38.3098) + !> - J. P. Perdew., Phys. Rev. B 33, 8822 (1986) (doi: 10.1103/PhysRevB.33.8822) + !> - libxc names: GGA_X_B88 (id=106) & GGA_C_P86VWN_FT (id=253) + enumerator :: gauxc_functional_bp86vwn + + !> @brief Mixture of PW86 with BC95 + !> - A. D. Becke., J. Chem. Phys. 104, 1040 (1996) (doi: 10.1063/1.470829) + !> - libxc name: HYB_MGGA_XC_PW86B95 (id=442) + enumerator :: gauxc_functional_pw86b95 + + !> @brief Perdew & Wang 86 exchange and PBE correlation + !> - J. P. Perdew and W. Yue., Phys. Rev. B 33, 8800 (1986) (doi: 10.1103/PhysRevB.33.8800) + !> - J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996) (doi: 10.1103/PhysRevLett.77.3865) + !> - J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997) (doi: 10.1103/PhysRevLett.78.1396) + !> - libxc names: GGA_X_PW86 (id=108) & GGA_C_PBE (id=130) + enumerator :: gauxc_functional_pw86pbe + + !> @brief r2SCAN0: r2SCAN hybrid like PBE0 with 25% exact exchange + !> - M. Bursch, H. Neugebauer, S. Ehlert, and S. Grimme., J. Chem. Phys. 156, 134105 (2022) (doi: 10.1063/5.0086040) + !> - libxc name: HYB_MGGA_XC_R2SCAN0 (id=660) + enumerator :: gauxc_functional_r2scan0 + + !> @brief r2SCANh: r2SCAN hybrid like TPSSh with 10% exact exchange + !> - M. Bursch, H. Neugebauer, S. Ehlert, and S. Grimme., J. Chem. Phys. 156, 134105 (2022) (doi: 10.1063/5.0086040) + !> - libxc name: HYB_MGGA_XC_R2SCANH (id=659) + enumerator :: gauxc_functional_r2scanh + + !> @brief r2SCAN50: r2SCAN hybrid like BHLYP with 50% exact exchange + !> - M. Bursch, H. Neugebauer, S. Ehlert, and S. Grimme., J. Chem. Phys. 156, 134105 (2022) (doi: 10.1063/5.0086040) + !> - libxc name: HYB_MGGA_XC_R2SCAN50 (id=661) + enumerator :: gauxc_functional_r2scan50 + + !> @brief Minnesota 2005 hybrid functional + !> - Y. Zhao, N. E. Schultz, and D. G. Truhlar., J. Chem. Phys. 123, 161103 (2005) (doi: 10.1063/1.2126975) + !> - libxc names: HYB_MGGA_X_M05 (id=438) & MGGA_C_M05 (id=237) + enumerator :: gauxc_functional_m05 + + !> @brief Minnesota 2008 hybrid functional + !> - Y. Zhao and D. G. Truhlar., Theor. Chem. Acc. 120, 215 (2008) (doi: 10.1007/s00214-007-0310-x) + !> - libxc names: HYB_MGGA_X_M06 (id=449) & MGGA_C_M06 (id=235) + enumerator :: gauxc_functional_m06 + + !> @brief Minnesota M08 hybrid functional + !> - Y. Zhao and D. G. Truhlar., J. Chem. Theory Comput. 4, 1849 (2008) (doi: 10.1021/ct800246v) + !> - libxc names: HYB_MGGA_X_M08_HX (id=295) & MGGA_C_M08_HX (id=78) + enumerator :: gauxc_functional_m08hx + + !> @brief Minnesota M08-SO hybrid exchange functional + !> - Y. Zhao and D. G. Truhlar., J. Chem. Theory Comput. 4, 1849 (2008) (doi: 10.1021/ct800246v) + !> - libxc names: HYB_MGGA_X_M08_SO (id=296) & MGGA_C_M08_SO (id=77) + enumerator :: gauxc_functional_m08so + + !> @brief Minnesota M05-2X hybrid exchange functional + !> - Y. Zhao, N. E. Schultz, and D. G. Truhlar., J. Chem. Theory Comput. 2, 364 (2006) (doi: 10.1021/ct0502763) + !> - libxc names: HYB_MGGA_X_M05_2X (id=439) & MGGA_C_M05_2X (id=238) + enumerator :: gauxc_functional_m052x + + !> @brief Minnesota M06-SX short-range hybrid exchange functional + !> - Y. Wang, P. Verma, L. Zhang, Y. Li, Z. Liu, D. G. Truhlar, and X. He., Proc. Natl. Acad. Sci. U. S. A. 117, 2294–2301 (2020) (doi: 10.1073/pnas.1913699117) + !> - libxc names: HYB_MGGA_X_M06_SX (id=310) & MGGA_C_M06_SX (id=311) + enumerator :: gauxc_functional_m06sx + + !> @brief Minnesota CF22D hybrid exchange functional + !> - Y. Liu, C. Zhang, Z. Liu, D. G. Truhlar, Y. Wang, and X. He., Nature Computational Science 3, 48–58 (2022) (doi: 10.1038/s43588-022-00371-5) + !> - libxc names: HYB_MGGA_X_CF22D (id=340) & MGGA_C_CF22D (id=341) + enumerator :: gauxc_functional_cf22d + + !> @brief Hybrid based on SOGGA11 form + !> - R. Peverati and D. G. Truhlar., J. Chem. Phys. 135, 191102 (2011) (doi: 10.1063/1.3663871) + !> - libxc names: HYB_GGA_X_SOGGA11_X (id=426) & GGA_C_SOGGA11_X (id=159) + enumerator :: gauxc_functional_sogga11x + + !> @brief Minnesota M06-HF hybrid exchange functional + !> - Y. Zhao and D. G. Truhlar., J. Phys. Chem. A 110, 13126 (2006) (doi: 10.1021/jp066479k) + !> - libxc names: HYB_MGGA_X_M06_HF (id=444) & MGGA_C_M06_HF (id=234) + enumerator :: gauxc_functional_m06hf + + !> @brief Minnesota M11 hybrid exchange functional + !> - R. Peverati and D. G. Truhlar., J. Phys. Chem. Lett. 2, 2810 (2011) (doi: 10.1021/jz201170d) + !> - libxc names: HYB_MGGA_X_M11 (id=297) & MGGA_C_M11 (id=76) + enumerator :: gauxc_functional_m11 + + !> @brief Minnesota MN12-L exchange functional + !> - R. Peverati and D. G. Truhlar., Phys. Chem. Chem. Phys. 14, 13171 (2012) (doi: 10.1039/C2CP42025B) + !> - libxc names: MGGA_X_MN12_L (id=227) & MGGA_C_MN12_L (id=74) + enumerator :: gauxc_functional_mn12l + + !> @brief Minnesota MN12-SX hybrid exchange functional + !> - R. Peverati and D. G. Truhlar., Phys. Chem. Chem. Phys. 14, 16187 (2012) (doi: 10.1039/C2CP42576A) + !> - libxc names: HYB_MGGA_X_MN12_SX (id=248) & MGGA_C_MN12_SX (id=73) + enumerator :: gauxc_functional_mn12sx + + !> @brief Minnesota MN15 correlation functional + !> - H. S. Yu, X. He, S. L. Li, and D. G. Truhlar., Chem. Sci. 7, 5032-5051 (2016) (doi: 10.1039/C6SC00705H) + !> - libxc names: HYB_MGGA_X_MN15 (id=268) & MGGA_C_MN15 (id=269) + enumerator :: gauxc_functional_mn15 + + !> @brief Minnesota MN15-L exchange functional + !> - H. S. Yu, X. He, and D. G. Truhlar., J. Chem. Theory Comput. 12, 1280-1293 (2016) (doi: 10.1021/acs.jctc.5b01082) + !> - libxc names: MGGA_X_MN15_L (id=260) & MGGA_C_MN15_L (id=261) + enumerator :: gauxc_functional_mn15l + + !> @brief Revised Minnesota 2006 meta-GGA functional + !> - Y. Wang, X. Jin, H. S. Yu, D. G. Truhlar, and X. He., Proc. Natl. Acad. Sci. U. S. A. 114, 8487-8492 (2017) (doi: 10.1073/pnas.1705670114) + !> - libxc names: MGGA_X_REVM06_L (id=293) & MGGA_C_REVM06_L (id=294) + enumerator :: gauxc_functional_revm06l + end enum + + type :: gauxc_functional_enum + integer(c_int) :: svwn3 = gauxc_functional_vwn3 + integer(c_int) :: svwn5 = gauxc_functional_vwn5 + integer(c_int) :: blyp = gauxc_functional_blyp + integer(c_int) :: b3lyp = gauxc_functional_b3lyp + integer(c_int) :: pbe = gauxc_functional_pbe + integer(c_int) :: revpbe = gauxc_functional_revpbe + integer(c_int) :: pbe0 = gauxc_functional_pbe0 + integer(c_int) :: scan = gauxc_functional_scan + integer(c_int) :: r2scan = gauxc_functional_r2scan + integer(c_int) :: r2scanl = gauxc_functional_r2scanl + integer(c_int) :: m062x = gauxc_functional_m062x + integer(c_int) :: pkzb = gauxc_functional_pkzb + integer(c_int) :: epc17_1 = gauxc_functional_epc17_1 + integer(c_int) :: epc17_2 = gauxc_functional_epc17_2 + integer(c_int) :: epc18_1 = gauxc_functional_epc18_1 + integer(c_int) :: epc18_2 = gauxc_functional_epc18_2 + integer(c_int) :: b97d = gauxc_functional_b97d + integer(c_int) :: b97d3zero = gauxc_functional_b97d3zero + integer(c_int) :: camb3lyp = gauxc_functional_camb3lyp + integer(c_int) :: lda = gauxc_functional_lda + integer(c_int) :: m06l = gauxc_functional_m06l + integer(c_int) :: scan0 = gauxc_functional_scan0 + integer(c_int) :: spw92 = gauxc_functional_spw92 + integer(c_int) :: tpss = gauxc_functional_tpss + integer(c_int) :: tpssh = gauxc_functional_tpssh + integer(c_int) :: tpss0 = gauxc_functional_tpss0 + integer(c_int) :: vwn3 = gauxc_functional_vwn3 + integer(c_int) :: vwn5 = gauxc_functional_vwn5 + integer(c_int) :: lrcwpbe = gauxc_functional_lrcwpbe + integer(c_int) :: lrcwpbeh = gauxc_functional_lrcwpbeh + integer(c_int) :: bp86 = gauxc_functional_bp86 + integer(c_int) :: hse03 = gauxc_functional_hse03 + integer(c_int) :: hse06 = gauxc_functional_hse06 + integer(c_int) :: revb3lyp = gauxc_functional_revb3lyp + integer(c_int) :: revpbe0 = gauxc_functional_revpbe0 + integer(c_int) :: revtpss = gauxc_functional_revtpss + integer(c_int) :: revtpssh = gauxc_functional_revtpssh + integer(c_int) :: pw91 = gauxc_functional_pw91 + integer(c_int) :: mbeef = gauxc_functional_mbeef + integer(c_int) :: b3pw91 = gauxc_functional_b3pw91 + integer(c_int) :: o3lyp = gauxc_functional_o3lyp + integer(c_int) :: olyp = gauxc_functional_olyp + integer(c_int) :: opbe = gauxc_functional_opbe + integer(c_int) :: mpw1k = gauxc_functional_mpw1k + integer(c_int) :: rpbe = gauxc_functional_rpbe + integer(c_int) :: b88 = gauxc_functional_b88 + integer(c_int) :: mpw91 = gauxc_functional_mpw91 + integer(c_int) :: rscan = gauxc_functional_rscan + integer(c_int) :: tunedcamb3lyp = gauxc_functional_tunedcamb3lyp + integer(c_int) :: wb97 = gauxc_functional_wb97 + integer(c_int) :: wb97x = gauxc_functional_wb97x + integer(c_int) :: wb97xd = gauxc_functional_wb97xd + integer(c_int) :: wb97xd3 = gauxc_functional_wb97xd3 + integer(c_int) :: lcwpbe = gauxc_functional_lcwpbe + integer(c_int) :: x3lyp = gauxc_functional_x3lyp + integer(c_int) :: xlyp = gauxc_functional_xlyp + integer(c_int) :: bhandh = gauxc_functional_bhandh + integer(c_int) :: bmk = gauxc_functional_bmk + integer(c_int) :: bp86vwn = gauxc_functional_bp86vwn + integer(c_int) :: pw86b95 = gauxc_functional_pw86b95 + integer(c_int) :: pw86pbe = gauxc_functional_pw86pbe + integer(c_int) :: r2scan0 = gauxc_functional_r2scan0 + integer(c_int) :: r2scanh = gauxc_functional_r2scanh + integer(c_int) :: r2scan50 = gauxc_functional_r2scan50 + integer(c_int) :: m05 = gauxc_functional_m05 + integer(c_int) :: m06 = gauxc_functional_m06 + integer(c_int) :: m08hx = gauxc_functional_m08hx + integer(c_int) :: m08so = gauxc_functional_m08so + integer(c_int) :: m052x = gauxc_functional_m052x + integer(c_int) :: m06sx = gauxc_functional_m06sx + integer(c_int) :: cf22d = gauxc_functional_cf22d + integer(c_int) :: sogga11x = gauxc_functional_sogga11x + integer(c_int) :: m06hf = gauxc_functional_m06hf + integer(c_int) :: m11 = gauxc_functional_m11 + integer(c_int) :: mn12l = gauxc_functional_mn12l + integer(c_int) :: mn12sx = gauxc_functional_mn12sx + integer(c_int) :: mn15 = gauxc_functional_mn15 + integer(c_int) :: mn15l = gauxc_functional_mn15l + integer(c_int) :: revm06l = gauxc_functional_revm06l + end type gauxc_functional_enum + type(gauxc_functional_enum), public, parameter :: gauxc_functional = gauxc_functional_enum() + + !> @brief GAUXC XC functional handle + type, bind(c), public :: gauxc_functional_type + type(gauxc_header_type) :: hdr = gauxc_header_type(gauxc_type_functional) + type(c_ptr) :: ptr = c_null_ptr + end type gauxc_functional_type + + interface + !> @brief Create a GauXCFunctional from a string specification + function gauxc_functional_from_string_c(status, functional_spec, polarized) & + & result(func) bind(c, name="gauxc_functional_from_string") + import :: gauxc_status_type, gauxc_functional_type, c_char, c_bool + type(gauxc_status_type), intent(out) :: status + character(kind=c_char), intent(in) :: functional_spec(*) + logical(c_bool), intent(in) :: polarized + type(gauxc_functional_type) :: func + end function gauxc_functional_from_string_c + + !> @brief Create a GauXCFunctional from an enum specification + function gauxc_functional_from_enum(status, functional_enum, polarized) & + & result(func) bind(c) + import :: gauxc_status_type, gauxc_functional_type, c_int, c_bool + type(gauxc_status_type), intent(out) :: status + integer(c_int), intent(in) :: functional_enum + logical(c_bool), intent(in) :: polarized + type(gauxc_functional_type) :: func + end function gauxc_functional_from_enum + end interface + + interface gauxc_delete + !> @brief Destroy a GauXCFunctional + subroutine gauxc_functional_delete(status, func) bind(c) + import :: gauxc_status_type, gauxc_functional_type + type(gauxc_status_type), intent(out) :: status + type(gauxc_functional_type), intent(inout) :: func + end subroutine gauxc_functional_delete + end interface gauxc_delete + +contains + + !> @brief Create a GauXCFunctional from a string specification + function gauxc_functional_from_string(status, functional_spec, polarized) & + & result(func) + type(gauxc_status_type), intent(out) :: status + character(kind=c_char, len=*), intent(in) :: functional_spec + logical(c_bool), intent(in) :: polarized + type(gauxc_functional_type) :: func + + character(kind=c_char), allocatable :: c_functional_spec(:) + + c_functional_spec = transfer(functional_spec // c_null_char, & + [character(kind=c_char) ::], len(functional_spec)+1) + + func = gauxc_functional_from_string_c(status, c_functional_spec, polarized) + end function gauxc_functional_from_string +end module gauxc_xc_functional \ No newline at end of file diff --git a/src/load_balancer.f90 b/src/load_balancer.f90 new file mode 100644 index 00000000..e531db5e --- /dev/null +++ b/src/load_balancer.f90 @@ -0,0 +1,158 @@ +! GauXC Copyright (c) 2020-2024, The Regents of the University of California, +! through Lawrence Berkeley National Laboratory (subject to receipt of +! any required approvals from the U.S. Dept. of Energy). +! +! (c) 2024-2025, Microsoft Corporation +! +! All rights reserved. +! +! See LICENSE.txt for details + +!> @brief Module defining load balancing functionality for GauXC +module gauxc_load_balancer + use iso_c_binding, only : c_ptr, c_bool, c_int, c_char, c_null_char, c_null_ptr + use gauxc_status, only : gauxc_status_type + use gauxc_types, only : gauxc_header_type, gauxc_type_load_balancer, & + & gauxc_type_load_balancer_factory + use gauxc_runtime_environment, only : gauxc_runtime_environment_type + use gauxc_molecule, only : gauxc_molecule_type + use gauxc_basisset, only : gauxc_basisset_type + use gauxc_molgrid, only : gauxc_molgrid_type + implicit none + private + + public :: & + & gauxc_load_balancer_factory_new, & + & gauxc_load_balancer_factory_delete, & + & gauxc_load_balancer_factory_get_instance, & + & gauxc_load_balancer_factory_get_shared_instance, & + & gauxc_load_balancer_delete + + public :: & + & gauxc_delete, & + & gauxc_get_instance, & + & gauxc_get_shared_instance + + type, bind(c), public :: gauxc_load_balancer_type + type(gauxc_header_type) :: hdr = gauxc_header_type(gauxc_type_load_balancer) + type(c_ptr) :: ptr = c_null_ptr + logical(c_bool) :: owned = .true. + end type gauxc_load_balancer_type + + type, bind(c), public :: gauxc_load_balancer_factory_type + type(gauxc_header_type) :: hdr = gauxc_header_type(gauxc_type_load_balancer_factory) + type(c_ptr) :: ptr = c_null_ptr + end type gauxc_load_balancer_factory_type + + interface + !> @brief Create a new LoadBalancerFactory instance. + function gauxc_load_balancer_factory_new_c(status, ex, kernel_name) result(lbf) & + & bind(c, name="gauxc_load_balancer_factory_new") + import :: gauxc_status_type, gauxc_load_balancer_factory_type, c_int, c_char + implicit none + !> @param status Status object to capture any errors. + type(gauxc_status_type), intent(inout) :: status + !> @param ex Execution space. + integer(c_int), value :: ex + !> @param kernel_name Name of the load balancing kernel to use. + character(kind=c_char), intent(in) :: kernel_name(*) + !> @return Handle to the created LoadBalancerFactory. + type(gauxc_load_balancer_factory_type) :: lbf + end function gauxc_load_balancer_factory_new_c + end interface + + interface gauxc_delete + !> @brief Delete a LoadBalancerFactory instance. + subroutine gauxc_load_balancer_factory_delete(status, factory) bind(c) + import :: gauxc_status_type, gauxc_load_balancer_factory_type + implicit none + !> @param status Status object to capture any errors. + type(gauxc_status_type), intent(inout) :: status + !> @param factory Handle to the LoadBalancerFactory to delete. + type(gauxc_load_balancer_factory_type), intent(inout) :: factory + end subroutine gauxc_load_balancer_factory_delete + end interface gauxc_delete + + interface gauxc_get_instance + !> @brief Create a new LoadBalancer instance from a LoadBalancerFactory. + function gauxc_load_balancer_factory_get_instance( & + status, factory, env, mol, mg, basis) result(lb) bind(c) + import :: gauxc_status_type, gauxc_load_balancer_factory_type, & + & gauxc_load_balancer_type, gauxc_molecule_type, gauxc_molgrid_type, & + & gauxc_basisset_type, gauxc_runtime_environment_type, c_ptr + implicit none + !> @param status Status object to capture any errors. + type(gauxc_status_type), intent(inout) :: status + !> @param factory Handle to the LoadBalancerFactory. + type(gauxc_load_balancer_factory_type), value :: factory + !> @param env Handle to the RuntimeEnvironment. + type(gauxc_runtime_environment_type), value :: env + !> @param mol Handle to the Molecule. + type(gauxc_molecule_type), value :: mol + !> @param mg Handle to the MolGrid. + type(gauxc_molgrid_type), value :: mg + !> @param basis Handle to the BasisSet. + type(gauxc_basisset_type), value :: basis + !> @return Handle to the created LoadBalancer. + type(gauxc_load_balancer_type) :: lb + end function gauxc_load_balancer_factory_get_instance + end interface gauxc_get_instance + + interface gauxc_get_shared_instance + !> @brief Create a shared LoadBalancer instance from a LoadBalancerFactory. + function gauxc_load_balancer_factory_get_shared_instance( & + status, factory, env, mol, mg, basis) result(lb) bind(c) + import :: gauxc_status_type, gauxc_load_balancer_factory_type, & + & gauxc_load_balancer_type, gauxc_molecule_type, gauxc_molgrid_type, & + & gauxc_basisset_type, gauxc_runtime_environment_type, c_ptr + implicit none + !> @param status Status object to capture any errors. + type(gauxc_status_type), intent(inout) :: status + !> @param factory Handle to the LoadBalancerFactory. + type(gauxc_load_balancer_factory_type), value :: factory + !> @param env Handle to the RuntimeEnvironment. + type(gauxc_runtime_environment_type), value :: env + !> @param mol Handle to the Molecule. + type(gauxc_molecule_type), value :: mol + !> @param mg Handle to the MolGrid. + type(gauxc_molgrid_type), value :: mg + !> @param basis Handle to the BasisSet. + type(gauxc_basisset_type), value :: basis + !> @return Handle to the created LoadBalancer. + type(gauxc_load_balancer_type) :: lb + end function gauxc_load_balancer_factory_get_shared_instance + end interface gauxc_get_shared_instance + + interface gauxc_delete + !> @brief Delete a LoadBalancer instance. + subroutine gauxc_load_balancer_delete(status, lb) bind(c) + import :: gauxc_status_type, gauxc_load_balancer_type + implicit none + !> @param status Status object to capture any errors. + type(gauxc_status_type), intent(inout) :: status + !> @param lb Handle to the LoadBalancer to delete. + type(gauxc_load_balancer_type), intent(inout) :: lb + end subroutine gauxc_load_balancer_delete + end interface gauxc_delete + +contains + + !> @brief Create a new LoadBalancerFactory instance. + function gauxc_load_balancer_factory_new(status, ex, kernel_name) result(lbf) + !> @param status Status object to capture any errors. + type(gauxc_status_type), intent(inout) :: status + !> @param ex Execution space. + integer(c_int), value :: ex + !> @param kernel_name Name of the load balancing kernel to use. + character(kind=c_char, len=*), intent(in) :: kernel_name + !> @return Handle to the created LoadBalancerFactory. + type(gauxc_load_balancer_factory_type) :: lbf + + character(kind=c_char), allocatable :: c_kernel_name(:) + + c_kernel_name = transfer(kernel_name // c_null_char, & + & [character(kind=c_char) ::], len(kernel_name) + 1) + + lbf = gauxc_load_balancer_factory_new_c(status, ex, c_kernel_name) + end function gauxc_load_balancer_factory_new +end module gauxc_load_balancer diff --git a/src/matrix.f90 b/src/matrix.f90 new file mode 100644 index 00000000..d12e8e44 --- /dev/null +++ b/src/matrix.f90 @@ -0,0 +1,163 @@ +! GauXC Copyright (c) 2020-2024, The Regents of the University of California, +! through Lawrence Berkeley National Laboratory (subject to receipt of +! any required approvals from the U.S. Dept. of Energy). +! +! (c) 2024-2025, Microsoft Corporation +! +! All rights reserved. +! +! See LICENSE.txt for details + +!> @brief Module defining matrix operations for GauXC +module gauxc_matrix + use iso_c_binding, only : c_ptr, c_null_ptr, c_size_t, c_double, c_f_pointer + use gauxc_types, only : gauxc_header_type, gauxc_type_matrix + use gauxc_status, only : gauxc_status_type + implicit none + private + + public :: & + & gauxc_matrix_empty, & + & gauxc_matrix_new, & + & gauxc_matrix_resize, & + & gauxc_matrix_set_zero, & + & gauxc_matrix_rows, & + & gauxc_matrix_cols, & + & gauxc_matrix_data, & + & gauxc_matrix_delete + + public :: & + & gauxc_delete + + !> @brief C interoperable matrix type + type, bind(c), public :: gauxc_matrix_type + !> Internal header + type(gauxc_header_type) :: header = gauxc_header_type(gauxc_type_matrix) + !> Pointer to internal matrix data + type(c_ptr) :: ptr = c_null_ptr + end type gauxc_matrix_type + + interface + !> @brief Create an empty matrix object + function gauxc_matrix_empty(status) result(mat) bind(c) + import :: gauxc_matrix_type, gauxc_status_type + implicit none + !> @param status Output status object + type(gauxc_status_type), intent(out) :: status + !> @return Empty matrix object + type(gauxc_matrix_type) :: mat + end function gauxc_matrix_empty + + !> @brief Create a new matrix object + function gauxc_matrix_new(status, rows, cols) result(mat) bind(c) + import :: c_size_t, gauxc_matrix_type, gauxc_status_type + implicit none + !> @param status Output status object + type(gauxc_status_type), intent(out) :: status + !> @param rows Number of rows + integer(c_size_t), value :: rows + !> @param cols Number of columns + integer(c_size_t), value :: cols + !> @return New matrix object + type(gauxc_matrix_type) :: mat + end function gauxc_matrix_new + + !> @brief Resize an existing matrix object + subroutine gauxc_matrix_resize(status, mat, rows, cols) bind(c) + import :: c_size_t, gauxc_matrix_type, gauxc_status_type + implicit none + !> @param status Output status object + type(gauxc_status_type), intent(out) :: status + !> @param mat Matrix object to resize + type(gauxc_matrix_type), value :: mat + !> @param rows New number of rows + integer(c_size_t), value :: rows + !> @param cols New number of columns + integer(c_size_t), value :: cols + end subroutine gauxc_matrix_resize + + !> @brief Set all elements of the Matrix to zero + subroutine gauxc_matrix_set_zero(status, mat) bind(c) + import :: gauxc_matrix_type, gauxc_status_type + implicit none + !> @param status Output status object + type(gauxc_status_type), intent(out) :: status + !> @param mat Matrix object to set to zero + type(gauxc_matrix_type), value :: mat + end subroutine gauxc_matrix_set_zero + + !> @brief Get the number of rows in the matrix + function gauxc_matrix_rows(status, mat) result(rows) bind(c) + import :: c_size_t, gauxc_matrix_type, gauxc_status_type + implicit none + !> @param status Output status object + type(gauxc_status_type), intent(out) :: status + !> @param mat Matrix object + type(gauxc_matrix_type), value :: mat + !> @return Number of rows + integer(c_size_t) :: rows + end function gauxc_matrix_rows + + !> @brief Get the number of columns in the matrix + function gauxc_matrix_cols(status, mat) result(cols) bind(c) + import :: c_size_t, gauxc_matrix_type, gauxc_status_type + implicit none + !> @param status Output status object + type(gauxc_status_type), intent(out) :: status + !> @param mat Matrix object + type(gauxc_matrix_type), value :: mat + !> @return Number of columns + integer(c_size_t) :: cols + end function gauxc_matrix_cols + + !> @brief Get a pointer to the internal data of the matrix + function gauxc_matrix_data_c(status, mat) result(data_ptr) & + & bind(c, name="gauxc_matrix_data") + import :: c_ptr, gauxc_matrix_type, gauxc_status_type + implicit none + !> @param status Output status object + type(gauxc_status_type), intent(out) :: status + !> @param mat Matrix object + type(gauxc_matrix_type), value :: mat + !> @return Pointer to internal data + type(c_ptr) :: data_ptr + end function gauxc_matrix_data_c + end interface + + interface gauxc_delete + !> @brief Delete a matrix object and free its resources + subroutine gauxc_matrix_delete(status, mat) bind(c) + import :: gauxc_matrix_type, gauxc_status_type + implicit none + !> @param status Output status object + type(gauxc_status_type), intent(out) :: status + !> @param mat Matrix object to delete + type(gauxc_matrix_type), intent(inout) :: mat + end subroutine gauxc_matrix_delete + end interface gauxc_delete + +contains + + !> @brief Get a pointer to the internal data of the matrix + function gauxc_matrix_data(status, mat) result(data) + !> @param status Output status object + type(gauxc_status_type), intent(out) :: status + !> @param mat Matrix object + type(gauxc_matrix_type), value :: mat + !> @return Pointer to internal data + real(c_double), pointer :: data(:, :) + + type(c_ptr) :: data_ptr + integer(c_size_t) :: rows, cols + + data => null() + data_ptr = gauxc_matrix_data_c(status, mat) + if (status%code == 0) & + cols = gauxc_matrix_cols(status, mat) + if (status%code == 0) & + rows = gauxc_matrix_rows(status, mat) + if (status%code == 0) & + call c_f_pointer(data_ptr, data, [cols, rows]) + end function gauxc_matrix_data + +end module gauxc_matrix \ No newline at end of file diff --git a/src/molecular_weights.f90 b/src/molecular_weights.f90 new file mode 100644 index 00000000..7b53cd53 --- /dev/null +++ b/src/molecular_weights.f90 @@ -0,0 +1,158 @@ +! GauXC Copyright (c) 2020-2024, The Regents of the University of California, +! through Lawrence Berkeley National Laboratory (subject to receipt of +! any required approvals from the U.S. Dept. of Energy). +! +! (c) 2024-2025, Microsoft Corporation +! +! All rights reserved. +! +! See LICENSE.txt for details + +!> @brief Module defining molecular grid weights for GauXC +module gauxc_molecular_weights + use iso_c_binding, only : c_ptr, c_null_ptr, c_bool, c_int, c_char, c_null_char + use gauxc_enums, only : gauxc_xcweightalg + use gauxc_status, only : gauxc_status_type + use gauxc_types, only : gauxc_header_type, gauxc_type_molecular_weights, & + & gauxc_type_molecular_weights_factory + use gauxc_load_balancer, only : gauxc_load_balancer_type + implicit none + private + + public :: & + & gauxc_molecular_weights_delete, & + & gauxc_molecular_weights_modify_weights, & + & gauxc_molecular_weights_factory_new, & + & gauxc_molecular_weights_factory_delete, & + & gauxc_molecular_weights_factory_get_instance, & + & gauxc_molecular_weights_factory_get_shared_instance + + public :: & + & gauxc_delete, & + & gauxc_get_instance, & + & gauxc_get_shared_instance + + !> @brief Settings for molecular grid weights + type, bind(c), public :: gauxc_molecular_weights_settings + integer(c_int) :: weight_alg = gauxc_xcweightalg%ssf + logical(c_bool) :: becke_size_adjustment = .false. + end type gauxc_molecular_weights_settings + + !> @brief GauXC MolecularWeights handle + type, bind(c), public :: gauxc_molecular_weights_type + type(gauxc_header_type) :: hdr = gauxc_header_type(gauxc_type_molecular_weights) + type(c_ptr) :: ptr = c_null_ptr + logical(c_bool) :: owned = .true. + end type gauxc_molecular_weights_type + + !> @brief Create a MolecularWeightsFactory handle + type, bind(c), public :: gauxc_molecular_weights_factory_type + type(gauxc_header_type) :: hdr = gauxc_header_type(gauxc_type_molecular_weights_factory) + type(c_ptr) :: ptr = c_null_ptr + end type gauxc_molecular_weights_factory_type + + interface gauxc_delete + !> @brief Delete a MolecularWeights instance. + subroutine gauxc_molecular_weights_delete(status, mw) bind(c) + import :: gauxc_status_type, gauxc_molecular_weights_type + implicit none + type(gauxc_status_type), intent(out) :: status + type(gauxc_molecular_weights_type), intent(inout) :: mw + end subroutine gauxc_molecular_weights_delete + end interface gauxc_delete + + interface + !> @brief Apply molecular weights to a LoadBalancer's tasks. + subroutine gauxc_molecular_weights_modify_weights(status, mw, lb) bind(c) + import :: gauxc_status_type, gauxc_molecular_weights_type, gauxc_load_balancer_type + implicit none + !> @param status Status object to capture any errors. + type(gauxc_status_type), intent(out) :: status + !> @param mw Handle to the MolecularWeights. + type(gauxc_molecular_weights_type), value :: mw + !> @param lb Handle to the LoadBalancer. + type(gauxc_load_balancer_type), value :: lb + end subroutine gauxc_molecular_weights_modify_weights + + !> @brief Create a new MolecularWeightsFactory instance. + function gauxc_molecular_weights_factory_new_c(status, ex, local_work_kernel_name, settings) & + & result(factory) bind(c, name="gauxc_molecular_weights_factory_new") + import :: gauxc_status_type, gauxc_molecular_weights_factory_type, c_int, c_char, & + & gauxc_molecular_weights_settings + implicit none + !> @param status Status object to capture any errors. + type(gauxc_status_type), intent(out) :: status + !> @param ex Execution space. + integer(c_int), value :: ex + !> @param local_work_kernel_name Name of the LocalWorkDriver kernel to use. + character(kind=c_char), intent(in) :: local_work_kernel_name(*) + !> @param settings Settings for the MolecularWeights calculation. + type(gauxc_molecular_weights_settings), value :: settings + !> @return Handle to the created MolecularWeightsFactory. + type(gauxc_molecular_weights_factory_type) :: factory + end function gauxc_molecular_weights_factory_new_c + end interface + + interface gauxc_delete + !> @brief Delete a MolecularWeightsFactory instance. + subroutine gauxc_molecular_weights_factory_delete(status, factory) bind(c) + import :: gauxc_status_type, gauxc_molecular_weights_factory_type + implicit none + type(gauxc_status_type), intent(out) :: status + type(gauxc_molecular_weights_factory_type), intent(inout) :: factory + end subroutine gauxc_molecular_weights_factory_delete + end interface gauxc_delete + + interface gauxc_get_instance + !> @brief Get MolecularWeights instance from a MolecularWeightsFactory. + function gauxc_molecular_weights_factory_get_instance(status, factory) result(mw) bind(c) + import :: gauxc_status_type, gauxc_molecular_weights_factory_type, gauxc_molecular_weights_type + implicit none + !> @param status Status object to capture any errors. + type(gauxc_status_type), intent(out) :: status + !> @param factory Handle to the MolecularWeightsFactory. + type(gauxc_molecular_weights_factory_type), value :: factory + !> @return Handle to the created MolecularWeights. + type(gauxc_molecular_weights_type) :: mw + end function gauxc_molecular_weights_factory_get_instance + end interface gauxc_get_instance + + interface gauxc_get_shared_instance + !> @brief Get shared MolecularWeights instance from a MolecularWeightsFactory. + function gauxc_molecular_weights_factory_get_shared_instance(status, factory) result(mw) bind(c) + import :: gauxc_status_type, gauxc_molecular_weights_factory_type, gauxc_molecular_weights_type + implicit none + !> @param status Status object to capture any errors. + type(gauxc_status_type), intent(out) :: status + !> @param factory Handle to the MolecularWeightsFactory. + type(gauxc_molecular_weights_factory_type), value :: factory + !> @return Handle to the created MolecularWeights. + type(gauxc_molecular_weights_type) :: mw + end function gauxc_molecular_weights_factory_get_shared_instance + end interface gauxc_get_shared_instance + +contains + + !> @brief Create a new MolecularWeightsFactory instance. + function gauxc_molecular_weights_factory_new(status, ex, local_work_kernel_name, settings) & + & result(factory) + !> @param status Status object to capture any errors. + type(gauxc_status_type), intent(out) :: status + !> @param ex Execution space. + integer(c_int), value :: ex + !> @param local_work_kernel_name Name of the LocalWorkDriver kernel to use. + character(kind=c_char, len=*), intent(in) :: local_work_kernel_name + !> @param settings Settings for the MolecularWeights calculation. + type(gauxc_molecular_weights_settings), value :: settings + !> @return Handle to the created MolecularWeightsFactory. + type(gauxc_molecular_weights_factory_type) :: factory + + character(kind=c_char), allocatable :: c_local_work_kernel_name(:) + + c_local_work_kernel_name = transfer(local_work_kernel_name//c_null_char, & + & [character(kind=c_char) ::], len(local_work_kernel_name)+1) + + factory = gauxc_molecular_weights_factory_new_c(status, ex, & + c_local_work_kernel_name, settings) + end function gauxc_molecular_weights_factory_new +end module gauxc_molecular_weights diff --git a/src/molecule.f90 b/src/molecule.f90 new file mode 100644 index 00000000..cee172b4 --- /dev/null +++ b/src/molecule.f90 @@ -0,0 +1,108 @@ +! GauXC Copyright (c) 2020-2024, The Regents of the University of California, +! through Lawrence Berkeley National Laboratory (subject to receipt of +! any required approvals from the U.S. Dept. of Energy). +! +! (c) 2024-2025, Microsoft Corporation +! +! All rights reserved. +! +! See LICENSE.txt for details + +!> @brief Module defining molecular data structures for GauXC +module gauxc_molecule + use iso_c_binding, only : c_ptr, c_size_t, c_bool, c_null_ptr + use gauxc_atom, only : gauxc_atom_type + use gauxc_status, only : gauxc_status_type + use gauxc_types, only : gauxc_header_type, gauxc_type_molecule + implicit none + private + + public :: & + & gauxc_molecule_new, & + & gauxc_molecule_new_from_atoms, & + & gauxc_molecule_delete, & + & gauxc_molecule_get_natoms, & + & gauxc_molecule_equals + + public :: & + & gauxc_delete + + !> @brief C interoperable molecule type + type, bind(c), public :: gauxc_molecule_type + !> Header containing type information + type(gauxc_header_type) :: header = gauxc_header_type(gauxc_type_molecule) + !> Pointer to the internal molecule object + type(c_ptr) :: ptr = c_null_ptr + end type gauxc_molecule_type + + interface gauxc_molecule_new + !> @brief Create a GauXC molecule object + function gauxc_molecule_new(status) result(molecule) bind(c) + import :: gauxc_status_type, gauxc_molecule_type + implicit none + !> @param status Status of the operation + type(gauxc_status_type), intent(out) :: status + !> @return Pointer to the newly created molecule object + type(gauxc_molecule_type) :: molecule + end function gauxc_molecule_new + end interface gauxc_molecule_new + + interface gauxc_molecule_new + !> @brief Create a new Molecule instance from an array of Atoms + function gauxc_molecule_new_from_atoms(status, atoms, natoms) result(molecule) bind(c) + import :: c_size_t, gauxc_status_type, gauxc_atom_type, gauxc_molecule_type + implicit none + !> @param status Status of the operation + type(gauxc_status_type), intent(out) :: status + !> @param atoms Pointer to an array of Atom objects + type(gauxc_atom_type), intent(in) :: atoms(*) + !> @param natoms Number of atoms in the array + integer(c_size_t), value :: natoms + !> @return Pointer to the newly created molecule object + type(gauxc_molecule_type) :: molecule + end function gauxc_molecule_new_from_atoms + end interface gauxc_molecule_new + + interface gauxc_delete + !> @brief Delete a GauXC molecule object + subroutine gauxc_molecule_delete(status, molecule) bind(c) + import :: c_ptr, gauxc_status_type, gauxc_molecule_type + implicit none + !> @param status Status of the operation + type(gauxc_status_type), intent(out) :: status + !> @param molecule Pointer to the molecule object to delete + type(gauxc_molecule_type), intent(inout) :: molecule + end subroutine gauxc_molecule_delete + end interface gauxc_delete + + interface + !> @brief Get the number of atoms in the molecule + function gauxc_molecule_get_natoms(status, molecule) result(natoms) bind(c) + import :: c_size_t, gauxc_status_type, gauxc_molecule_type + implicit none + !> @param status Status of the operation + type(gauxc_status_type), intent(out) :: status + !> @param molecule Pointer to the molecule object + type(gauxc_molecule_type), value :: molecule + !> @return Number of atoms in the molecule + integer(c_size_t) :: natoms + end function gauxc_molecule_get_natoms + + !> @brief Check if two Molecule instances are equal + function gauxc_molecule_equals(status, mol_a, mol_b) result(is_equal) bind(c) + import :: gauxc_status_type, gauxc_molecule_type, c_bool + implicit none + !> @param status Status of the operation + type(gauxc_status_type), intent(out) :: status + !> @param mol_a Pointer to the first molecule object + type(gauxc_molecule_type), value :: mol_a + !> @param mol_b Pointer to the second molecule object + type(gauxc_molecule_type), value :: mol_b + !> @return Logical indicating if the two molecules are equal + logical(c_bool) :: is_equal + end function gauxc_molecule_equals + end interface + +contains + +end module gauxc_molecule diff --git a/src/molgrid.f90 b/src/molgrid.f90 new file mode 100644 index 00000000..bd1d438b --- /dev/null +++ b/src/molgrid.f90 @@ -0,0 +1,73 @@ +! GauXC Copyright (c) 2020-2024, The Regents of the University of California, +! through Lawrence Berkeley National Laboratory (subject to receipt of +! any required approvals from the U.S. Dept. of Energy). +! +! (c) 2024-2025, Microsoft Corporation +! +! All rights reserved. +! +! See LICENSE.txt for details + +!> @brief Module defining molecular grid functionality for GauXC +module gauxc_molgrid + use iso_c_binding, only : c_ptr, c_null_ptr, c_int64_t, c_int + use gauxc_types, only : gauxc_header_type, gauxc_type_molgrid + use gauxc_status, only : gauxc_status_type + use gauxc_molecule, only : gauxc_molecule_type + implicit none + private + + public :: & + & gauxc_molgrid_new_default, & + & gauxc_molgrid_delete + + public :: & + & gauxc_delete + + !> @brief GauXC C API Molecular Grid handle. + type, bind(c), public :: gauxc_molgrid_type + !> @brief Header for internal use. + type(gauxc_header_type) :: hdr = gauxc_header_type(gauxc_type_molgrid) + !> @brief Pointer to the Molecular Grid instance. + type(c_ptr) :: ptr = c_null_ptr + end type gauxc_molgrid_type + + interface + !> @brief Create a new MolGrid instance from atomic grids + function gauxc_molgrid_new_default(status, mol, pruning_scheme, & + & batchsize, radial_quad, grid_size) result(molgrid) bind(c) + import :: gauxc_status_type, gauxc_molgrid_type, gauxc_molecule_type, & + & c_int, c_int64_t + implicit none + !> @param status GauXC status object + type(gauxc_status_type), intent(out) :: status + !> @param mol Molecule to generate grid for + type(gauxc_molecule_type), value :: mol + !> @param pruning_scheme Pruning scheme to use + integer(c_int), value :: pruning_scheme + !> @param batchsize Batch size for grid generation + integer(c_int64_t), value :: batchsize + !> @param radial_quad Radial quadrature to use + integer(c_int), value :: radial_quad + !> @param grid_size Estimated grid size + integer(c_int), value :: grid_size + !> @return MolGrid handle + type(gauxc_molgrid_type) :: molgrid + end function gauxc_molgrid_new_default + end interface + + interface gauxc_delete + !> @brief Delete a MolGrid instance + subroutine gauxc_molgrid_delete(status, molgrid) bind(c) + import :: gauxc_status_type, gauxc_molgrid_type + implicit none + !> @param status GauXC status object + type(gauxc_status_type), intent(out) :: status + !> @param molgrid MolGrid handle to delete + type(gauxc_molgrid_type), intent(inout) :: molgrid + end subroutine gauxc_molgrid_delete + end interface gauxc_delete + +contains + +end module gauxc_molgrid diff --git a/src/runtime_environment.F90 b/src/runtime_environment.F90 new file mode 100644 index 00000000..2f0deb6a --- /dev/null +++ b/src/runtime_environment.F90 @@ -0,0 +1,131 @@ +! GauXC Copyright (c) 2020-2024, The Regents of the University of California, +! through Lawrence Berkeley National Laboratory (subject to receipt of +! any required approvals from the U.S. Dept. of Energy). +! +! (c) 2024-2025, Microsoft Corporation +! +! All rights reserved. +! +! See LICENSE.txt for details + +#include "gauxc/gauxc_config.f" + +!> @brief Module defining the runtime environment for GauXC +module gauxc_runtime_environment + use iso_c_binding, only : c_ptr, c_null_ptr, c_int + use gauxc_status, only : gauxc_status_type + use gauxc_types, only : gauxc_header_type, gauxc_type_runtime_environment + implicit none + private + + public :: & + & gauxc_runtime_environment_new, & + & gauxc_runtime_environment_delete, & + & gauxc_runtime_environment_comm_rank, & + & gauxc_runtime_environment_comm_size +#ifdef GAUXC_HAS_DEVICE + public :: & + & gauxc_device_runtime_environment_new, & + & gauxc_device_runtime_environment_new_mem +#endif + + public :: & + & gauxc_delete + + type, bind(c), public :: gauxc_runtime_environment_type + type(gauxc_header_type) :: hdr = gauxc_header_type(gauxc_type_runtime_environment) + type(c_ptr) :: ptr = c_null_ptr +#ifdef GAUXC_HAS_DEVICE + type(c_ptr) :: device_ptr = c_null_ptr +#endif + end type gauxc_runtime_environment_type + + interface + function gauxc_runtime_environment_new & +#ifdef GAUXC_HAS_MPI + & (status, comm) & +#else + & (status) & +#endif + & result(rt) bind(c) + import :: gauxc_runtime_environment_type, gauxc_status_type, c_int + implicit none + type(gauxc_status_type), intent(out) :: status +#ifdef GAUXC_HAS_MPI + integer(c_int), value :: comm +#endif + type(gauxc_runtime_environment_type) :: rt + end function gauxc_runtime_environment_new + end interface + + interface gauxc_delete + subroutine gauxc_runtime_environment_delete(status, rt) bind(c) + import :: gauxc_runtime_environment_type, gauxc_status_type + implicit none + type(gauxc_status_type), intent(out) :: status + type(gauxc_runtime_environment_type), intent(inout) :: rt + end subroutine gauxc_runtime_environment_delete + end interface gauxc_delete + + interface + function gauxc_runtime_environment_comm_rank(status, rt) result(comm_size) bind(c) + import :: gauxc_runtime_environment_type, gauxc_status_type, c_int + implicit none + type(gauxc_status_type), intent(out) :: status + type(gauxc_runtime_environment_type), intent(in) :: rt + integer(c_int) :: comm_size + end function gauxc_runtime_environment_comm_rank + end interface + + interface + function gauxc_runtime_environment_comm_size(status, rt) result(comm_size) bind(c) + import :: gauxc_runtime_environment_type, gauxc_status_type, c_int + implicit none + type(gauxc_status_type), intent(out) :: status + type(gauxc_runtime_environment_type), intent(in) :: rt + integer(c_int) :: comm_size + end function gauxc_runtime_environment_comm_size + end interface + +#ifdef GAUXC_HAS_DEVICE + interface gauxc_device_runtime_environment_new + function gauxc_device_runtime_environment_new & +#ifdef GAUXC_HAS_MPI + & (status, comm, fill_fraction) & +#else + & (status, fill_fraction) & +#endif + & result(rt) bind(c) + import :: gauxc_runtime_environment_type, gauxc_status_type, c_int, c_double + implicit none + type(gauxc_status_type), intent(out) :: status +#ifdef GAUXC_HAS_MPI + integer(c_int), value :: comm +#endif + real(c_double), value :: fill_fraction + type(gauxc_runtime_environment_type) :: rt + end function gauxc_device_runtime_environment_new + + function gauxc_device_runtime_environment_new_mem & +#ifdef GAUXC_HAS_MPI + & (status, comm, mem, mem_sz) & +#else + & (status, mem, mem_sz) & +#endif + & result(rt) bind(c) + import :: gauxc_runtime_environment_type, gauxc_status_type, c_int, c_size_t + implicit none + type(gauxc_status_type), intent(out) :: status +#ifdef GAUXC_HAS_MPI + integer(c_int), value :: comm +#endif + type(c_ptr), value :: mem + integer(c_size_t), value :: mem_sz + type(gauxc_runtime_environment_type) :: rt + end function gauxc_device_runtime_environment_new_mem + end interface gauxc_device_runtime_environment_new +#endif + +contains + +end module gauxc_runtime_environment \ No newline at end of file diff --git a/src/shell.f90 b/src/shell.f90 new file mode 100644 index 00000000..4370c10b --- /dev/null +++ b/src/shell.f90 @@ -0,0 +1,43 @@ +! GauXC Copyright (c) 2020-2024, The Regents of the University of California, +! through Lawrence Berkeley National Laboratory (subject to receipt of +! any required approvals from the U.S. Dept. of Energy). +! +! (c) 2024-2025, Microsoft Corporation +! +! All rights reserved. +! +! See LICENSE.txt for details + +!> @brief Module for shell-related data structures and routines +module gauxc_shell + use iso_c_binding, only : c_ptr, c_int32_t, c_double, c_bool + implicit none + private + + !> @brief Number of maximum primitives per shell + integer, parameter :: max_primitives_per_shell = 32 + + !> @brief Default shell tolerance + real(c_double), parameter :: default_shell_tolerance = 1.0e-10_c_double + + !> @brief Data structure representing a shell + type, bind(c), public :: gauxc_shell_type + !> Angular momentum quantum number + integer(c_int32_t) :: l + !> Is this a pure shell + logical(c_bool) :: pure + !> Number of primitives in the shell + integer(c_int32_t) :: nprim + !> Exponents of the primitives + real(c_double) :: exponents(max_primitives_per_shell) + !> Coefficients of the primitives + real(c_double) :: coefficients(max_primitives_per_shell) + !> Origin of the shell (x, y, z) + real(c_double) :: origin(3) + !> Shell tolerance + real(c_double) :: shell_tolerance = default_shell_tolerance + end type gauxc_shell_type + +contains + +end module gauxc_shell \ No newline at end of file diff --git a/src/status.f90 b/src/status.f90 new file mode 100644 index 00000000..8371ff2b --- /dev/null +++ b/src/status.f90 @@ -0,0 +1,52 @@ +! GauXC Copyright (c) 2020-2024, The Regents of the University of California, +! through Lawrence Berkeley National Laboratory (subject to receipt of +! any required approvals from the U.S. Dept. of Energy). +! +! (c) 2024-2025, Microsoft Corporation +! +! All rights reserved. +! +! See LICENSE.txt for details + +!> @brief Module defining the status codes for GauXC +module gauxc_status + use iso_c_binding, only : c_ptr, c_null_ptr, c_int, c_char, c_int, & + & c_f_pointer, c_associated + implicit none + private + + public :: gauxc_status_message + + !> @brief C interoperable status type + type, bind(c), public :: gauxc_status_type + integer(c_int) :: code + type(c_ptr) :: message = c_null_ptr + end type gauxc_status_type + +contains + + function gauxc_status_message(status) result(msg) + type(gauxc_status_type), intent(in) :: status + + interface + function strlen(str) result(len) bind(c) + import :: c_ptr, c_int + implicit none + type(c_ptr), value :: str + integer(c_int) :: len + end function strlen + end interface + integer(c_int) :: slen + character(kind=c_char, len=:), allocatable :: msg + character(kind=c_char), pointer :: pmsg(:) + + if (c_associated(status%message)) then + slen = strlen(status%message) + call c_f_pointer(status%message, pmsg, [slen]) + msg = transfer(pmsg(1:slen), "") + else + msg = "Success, no errors." + end if + end function gauxc_status_message + +end module gauxc_status \ No newline at end of file diff --git a/src/types.f90 b/src/types.f90 new file mode 100644 index 00000000..e54f2975 --- /dev/null +++ b/src/types.f90 @@ -0,0 +1,45 @@ +! GauXC Copyright (c) 2020-2024, The Regents of the University of California, +! through Lawrence Berkeley National Laboratory (subject to receipt of +! any required approvals from the U.S. Dept. of Energy). +! +! (c) 2024-2025, Microsoft Corporation +! +! All rights reserved. +! +! See LICENSE.txt for details + +!> @brief Module defining types used throughout GauXC +module gauxc_types + use iso_c_binding, only : c_ptr, c_int + implicit none + private + + public :: gauxc_type_molecule, gauxc_type_basisset, gauxc_type_molgrid, & + & gauxc_type_runtime_environment, gauxc_type_load_balancer, & + & gauxc_type_load_balancer_factory, gauxc_type_molecular_weights, & + & gauxc_type_molecular_weights_factory, gauxc_type_functional, & + & gauxc_type_integrator, gauxc_type_integrator_factory, gauxc_type_matrix + + enum, bind(c) + enumerator :: gauxc_type_molecule = 1_c_int + enumerator :: gauxc_type_basisset = 2_c_int + enumerator :: gauxc_type_molgrid = 3_c_int + enumerator :: gauxc_type_runtime_environment = 4_c_int + enumerator :: gauxc_type_load_balancer = 5_c_int + enumerator :: gauxc_type_load_balancer_factory = 6_c_int + enumerator :: gauxc_type_molecular_weights = 7_c_int + enumerator :: gauxc_type_molecular_weights_factory = 8_c_int + enumerator :: gauxc_type_functional = 9_c_int + enumerator :: gauxc_type_integrator = 10_c_int + enumerator :: gauxc_type_integrator_factory = 11_c_int + enumerator :: gauxc_type_matrix = 12_c_int + end enum + + !> @brief C interoperable header type + type, bind(c), public :: gauxc_header_type + integer(c_int) :: type + end type + +contains + +end module gauxc_types diff --git a/src/xc_integrator.f90 b/src/xc_integrator.f90 new file mode 100644 index 00000000..13f0f4d4 --- /dev/null +++ b/src/xc_integrator.f90 @@ -0,0 +1,324 @@ +! GauXC Copyright (c) 2020-2024, The Regents of the University of California, +! through Lawrence Berkeley National Laboratory (subject to receipt of +! any required approvals from the U.S. Dept. of Energy). +! +! (c) 2024-2025, Microsoft Corporation +! +! All rights reserved. +! +! See LICENSE.txt for details + +!> @brief Module defining XC integrator functionality for GauXC +module gauxc_integrator + use iso_c_binding, only : c_ptr, c_null_ptr, c_bool, c_int, c_char, c_double, c_null_char + use gauxc_status, only : gauxc_status_type + use gauxc_types, only : gauxc_header_type, gauxc_type_integrator, & + & gauxc_type_integrator_factory + use gauxc_xc_functional, only : gauxc_functional_type + use gauxc_load_balancer, only : gauxc_load_balancer_type + use gauxc_matrix, only : gauxc_matrix_type + implicit none + private + + public :: & + & gauxc_integrator_factory_new, & + & gauxc_integrator_factory_delete, & + & gauxc_integrator_factory_get_instance, & + & gauxc_integrator_factory_get_shared_instance, & + & gauxc_integrator_delete, & + & gauxc_integrator_integrate_den, & + & gauxc_integrator_eval_exc_rks, & + & gauxc_integrator_eval_exc_uks, & + & gauxc_integrator_eval_exc_gks, & + & gauxc_integrator_eval_exc_vxc_rks, & + & gauxc_integrator_eval_exc_vxc_uks, & + & gauxc_integrator_eval_exc_vxc_gks + + public :: & + & gauxc_delete, & + & gauxc_get_instance, & + & gauxc_get_shared_instance, & + & gauxc_eval_exc, & + & gauxc_eval_exc_vxc + + !> @brief GauXC XCIntegrator handle + type, bind(c), public :: gauxc_integrator_type + type(gauxc_header_type) :: header = gauxc_header_type(gauxc_type_integrator) + type(c_ptr) :: ptr = c_null_ptr + logical(c_bool) :: owned = .true._c_bool + end type gauxc_integrator_type + + !> @brief GauXC XCIntegratorFactory handle + type, bind(c), public :: gauxc_integrator_factory_type + type(gauxc_header_type) :: header = gauxc_header_type(gauxc_type_integrator_factory) + type(c_ptr) :: ptr = c_null_ptr + end type gauxc_integrator_factory_type + + interface gauxc_delete + !> @brief Delete an XCIntegrator instance. + subroutine gauxc_integrator_delete(status, integrator) bind(c) + import :: gauxc_status_type, gauxc_integrator_type + implicit none + !> @param status Status object to capture any errors. + type(gauxc_status_type), intent(out) :: status + !> @param integrator Handle to the XCIntegrator to delete. + type(gauxc_integrator_type), intent(inout) :: integrator + end subroutine gauxc_integrator_delete + end interface gauxc_delete + + interface + !> @brief Create a new XCIntegratorFactory instance. + function gauxc_integrator_factory_new_c(status, execution_space, & + integrator_input_type, integrator_kernel_name, local_work_kernel_name, & + reduction_kernel_name) result(factory) bind(c, name="gauxc_integrator_factory_new") + import :: gauxc_status_type, gauxc_integrator_factory_type, c_int, c_char + implicit none + !> @param status Status object to capture any errors. + type(gauxc_status_type), intent(out) :: status + !> @param execution_space Execution space to use. + integer(c_int), value :: execution_space + !> @param integrator_input_type Type of integrator input. + character(kind=c_char), intent(in) :: integrator_input_type(*) + !> @param integrator_kernel_name Name of the integrator kernel. + character(kind=c_char), intent(in) :: integrator_kernel_name(*) + !> @param local_work_kernel_name Name of the local work kernel. + character(kind=c_char), intent(in) :: local_work_kernel_name(*) + !> @param reduction_kernel_name Name of the reduction kernel. + character(kind=c_char), intent(in) :: reduction_kernel_name(*) + !> @return Handle to the created XCIntegratorFactory. + type(gauxc_integrator_factory_type) :: factory + end function gauxc_integrator_factory_new_c + end interface + + interface gauxc_delete + !> @brief Delete an XCIntegratorFactory instance. + subroutine gauxc_integrator_factory_delete(status, factory) bind(c) + import :: gauxc_status_type, gauxc_integrator_factory_type + implicit none + !> @param status Status object to capture any errors. + type(gauxc_status_type), intent(out) :: status + !> @param factory Handle to the XCIntegratorFactory to delete. + type(gauxc_integrator_factory_type), intent(inout) :: factory + end subroutine gauxc_integrator_factory_delete + end interface + + interface gauxc_get_instance + !> @brief Get an XCIntegrator instance from an XCIntegratorFactory. + function gauxc_integrator_factory_get_instance(status, factory, func, lb) & + result(integrator) bind(c) + import :: gauxc_status_type, gauxc_integrator_factory_type, & + & gauxc_integrator_type, gauxc_functional_type, gauxc_load_balancer_type + implicit none + !> @param status Status object to capture any errors. + type(gauxc_status_type), intent(out) :: status + !> @param factory Handle to the XCIntegratorFactory. + type(gauxc_integrator_factory_type), value :: factory + !> @param func Handle to the XCFunctional. + type(gauxc_functional_type), value :: func + !> @param lb Handle to the LoadBalancer. + type(gauxc_load_balancer_type), value :: lb + !> @return Handle to the created XCIntegrator. + type(gauxc_integrator_type) :: integrator + end function gauxc_integrator_factory_get_instance + end interface + + interface gauxc_get_shared_instance + !> @brief Get a shared XCIntegrator instance from an XCIntegratorFactory. + function gauxc_integrator_factory_get_shared_instance(status, factory, func, lb) & + result(integrator) bind(c) + import :: gauxc_status_type, gauxc_integrator_factory_type, & + & gauxc_integrator_type, gauxc_functional_type, gauxc_load_balancer_type + implicit none + !> @param status Status object to capture any errors. + type(gauxc_status_type), intent(out) :: status + !> @param factory Handle to the XCIntegratorFactory. + type(gauxc_integrator_factory_type), value :: factory + !> @param func Handle to the XCFunctional. + type(gauxc_functional_type), value :: func + !> @param lb Handle to the LoadBalancer. + type(gauxc_load_balancer_type), value :: lb + !> @return Handle to the created XCIntegrator. + type(gauxc_integrator_type) :: integrator + end function gauxc_integrator_factory_get_shared_instance + end interface gauxc_get_shared_instance + + interface gauxc_integrate_den + !> @brief Integrate the density matrix to get the number of electrons. + subroutine gauxc_integrator_integrate_den(status, integrator, density_matrix, den) bind(c) + import :: gauxc_status_type, gauxc_integrator_type, gauxc_matrix_type, c_double + implicit none + !> @param status Status object to capture any errors. + type(gauxc_status_type), intent(out) :: status + !> @param integrator Handle to the XCIntegrator. + type(gauxc_integrator_type), value :: integrator + !> @param density_matrix Density matrix container. + type(gauxc_matrix_type), value :: density_matrix + !> @param den Pointer to store the number of electrons. + real(c_double), intent(out) :: den + end subroutine gauxc_integrator_integrate_den + end interface gauxc_integrate_den + + interface gauxc_eval_exc + !> @brief Evaluate the exchange-correlation energy for RKS. + subroutine gauxc_integrator_eval_exc_rks(status, integrator, density_matrix, exc) bind(c) + import :: gauxc_status_type, gauxc_integrator_type, gauxc_matrix_type, c_double + implicit none + !> @param status Status object to capture any errors. + type(gauxc_status_type), intent(out) :: status + !> @param integrator Handle to the XCIntegrator. + type(gauxc_integrator_type), value :: integrator + !> @param density_matrix Density matrix container for RKS. + type(gauxc_matrix_type), value :: density_matrix + !> @param exc Pointer to store the exchange-correlation energy. + real(c_double), intent(out) :: exc + end subroutine gauxc_integrator_eval_exc_rks + + !> @brief Evaluate the exchange-correlation energy for UKS. + subroutine gauxc_integrator_eval_exc_uks(status, integrator, & + density_matrix_s, density_matrix_z, exc) bind(c) + import :: gauxc_status_type, gauxc_integrator_type, gauxc_matrix_type, c_double + implicit none + !> @param status Status object to capture any errors. + type(gauxc_status_type), intent(out) :: status + !> @param integrator Handle to the XCIntegrator. + type(gauxc_integrator_type), value :: integrator + !> @param density_matrix_s Density matrix container for total density. + type(gauxc_matrix_type), value :: density_matrix_s + !> @param density_matrix_z Density matrix container for spin density. + type(gauxc_matrix_type), value :: density_matrix_z + !> @param exc Pointer to store the exchange-correlation energy. + real(c_double), intent(out) :: exc + end subroutine gauxc_integrator_eval_exc_uks + + !> @brief Evaluate the exchange-correlation energy for GKS. + subroutine gauxc_integrator_eval_exc_gks(status, integrator, & + density_matrix_s, density_matrix_z, density_matrix_x, density_matrix_y, exc) bind(c) + import :: gauxc_status_type, gauxc_integrator_type, gauxc_matrix_type, c_double + implicit none + !> @param status Status object to capture any errors. + type(gauxc_status_type), intent(out) :: status + !> @param integrator Handle to the XCIntegrator. + type(gauxc_integrator_type), value :: integrator + !> @param density_matrix_s Density matrix container for total density. + type(gauxc_matrix_type), value :: density_matrix_s + !> @param density_matrix_z Density matrix container for spin z density. + type(gauxc_matrix_type), value :: density_matrix_z + !> @param density_matrix_x Density matrix container for spin x component. + type(gauxc_matrix_type), value :: density_matrix_x + !> @param density_matrix_y Density matrix container for spin y component. + type(gauxc_matrix_type), value :: density_matrix_y + !> @param exc Pointer to store the exchange-correlation energy. + real(c_double), intent(out) :: exc + end subroutine gauxc_integrator_eval_exc_gks + end interface gauxc_eval_exc + + interface gauxc_eval_exc_vxc + !> @brief Evaluate the exchange-correlation energy and potential for RKS. + subroutine gauxc_integrator_eval_exc_vxc_rks(status, integrator, & + density_matrix, exc, vxc_matrix) bind(c) + import :: gauxc_status_type, gauxc_integrator_type, gauxc_matrix_type, c_double + implicit none + !> @param status Status object to capture any errors. + type(gauxc_status_type), intent(out) :: status + !> @param integrator Handle to the XCIntegrator. + type(gauxc_integrator_type), value :: integrator + !> @param density_matrix Density matrix container for RKS. + type(gauxc_matrix_type), value :: density_matrix + !> @param exc Pointer to store the exchange-correlation energy. + real(c_double), intent(out) :: exc + !> @param vxc_matrix Matrix container to store the exchange-correlation potential. + type(gauxc_matrix_type), intent(out) :: vxc_matrix + end subroutine gauxc_integrator_eval_exc_vxc_rks + + !> @brief Evaluate the exchange-correlation energy and potential for UKS. + subroutine gauxc_integrator_eval_exc_vxc_uks(status, integrator, & + density_matrix_s, density_matrix_z, exc, vxc_matrix_s, vxc_matrix_z) bind(c) + import :: gauxc_status_type, gauxc_integrator_type, gauxc_matrix_type, c_double + implicit none + !> @param status Status object to capture any errors. + type(gauxc_status_type), intent(out) :: status + !> @param integrator Handle to the XCIntegrator. + type(gauxc_integrator_type), value :: integrator + !> @param density_matrix_s Density matrix container for total density. + type(gauxc_matrix_type), value :: density_matrix_s + !> @param density_matrix_z Density matrix container for spin density. + type(gauxc_matrix_type), value :: density_matrix_z + !> @param exc Pointer to store the exchange-correlation energy. + real(c_double), intent(out) :: exc + !> @param vxc_matrix_s Matrix container for total density potential. + type(gauxc_matrix_type), intent(out) :: vxc_matrix_s + !> @param vxc_matrix_z Matrix container for spin density potential. + type(gauxc_matrix_type), intent(out) :: vxc_matrix_z + end subroutine gauxc_integrator_eval_exc_vxc_uks + + !> @brief Evaluate the exchange-correlation energy and potential for GKS. + subroutine gauxc_integrator_eval_exc_vxc_gks(status, integrator, & + density_matrix_s, density_matrix_z, density_matrix_x, density_matrix_y, & + exc, vxc_matrix_s, vxc_matrix_z, vxc_matrix_x, vxc_matrix_y) bind(c) + import :: gauxc_status_type, gauxc_integrator_type, gauxc_matrix_type, c_double + implicit none + !> @param status Status object to capture any errors. + type(gauxc_status_type), intent(out) :: status + !> @param integrator Handle to the XCIntegrator. + type(gauxc_integrator_type), value :: integrator + !> @param density_matrix_s Density matrix container for total density. + type(gauxc_matrix_type), value :: density_matrix_s + !> @param density_matrix_z Density matrix container for spin z density. + type(gauxc_matrix_type), value :: density_matrix_z + !> @param density_matrix_x Density matrix container for spin x component. + type(gauxc_matrix_type), value :: density_matrix_x + !> @param density_matrix_y Density matrix container for spin y component. + type(gauxc_matrix_type), value :: density_matrix_y + !> @param exc Pointer to store the exchange-correlation energy. + real(c_double), intent(out) :: exc + !> @param vxc_matrix_s Matrix container for total density potential. + type(gauxc_matrix_type), intent(out) :: vxc_matrix_s + !> @param vxc_matrix_z Matrix container for spin z density potential. + type(gauxc_matrix_type), intent(out) :: vxc_matrix_z + !> @param vxc_matrix_x Matrix container for spin x component potential. + type(gauxc_matrix_type), intent(out) :: vxc_matrix_x + !> @param vxc_matrix_y Matrix container for spin y component potential. + type(gauxc_matrix_type), intent(out) :: vxc_matrix_y + end subroutine gauxc_integrator_eval_exc_vxc_gks + end interface gauxc_eval_exc_vxc + +contains + + !> @brief Create a new XCIntegratorFactory instance. + function gauxc_integrator_factory_new(status, execution_space, & + integrator_input_type, integrator_kernel_name, local_work_kernel_name, & + reduction_kernel_name) result(factory) + !> @param status Status object to capture any errors. + type(gauxc_status_type), intent(out) :: status + !> @param execution_space Execution space to use. + integer(c_int), value :: execution_space + !> @param integrator_input_type Type of integrator input. + character(kind=c_char, len=*), intent(in) :: integrator_input_type + !> @param integrator_kernel_name Name of the integrator kernel. + character(kind=c_char, len=*), intent(in) :: integrator_kernel_name + !> @param local_work_kernel_name Name of the local work kernel. + character(kind=c_char, len=*), intent(in) :: local_work_kernel_name + !> @param reduction_kernel_name Name of the reduction kernel. + character(kind=c_char, len=*), intent(in) :: reduction_kernel_name + !> @return Handle to the created XCIntegratorFactory. + type(gauxc_integrator_factory_type) :: factory + + character(kind=c_char), allocatable :: c_integrator_input_type(:) + character(kind=c_char), allocatable :: c_integrator_kernel_name(:) + character(kind=c_char), allocatable :: c_local_work_kernel_name(:) + character(kind=c_char), allocatable :: c_reduction_kernel_name(:) + + c_integrator_input_type = transfer(integrator_input_type//c_null_char, & + & [character(kind=c_char) ::], len(integrator_input_type)+1) + c_integrator_kernel_name = transfer(integrator_kernel_name//c_null_char, & + & [character(kind=c_char) ::], len(integrator_kernel_name)+1) + c_local_work_kernel_name = transfer(local_work_kernel_name//c_null_char, & + & [character(kind=c_char) ::], len(local_work_kernel_name)+1) + c_reduction_kernel_name = transfer(reduction_kernel_name//c_null_char, & + & [character(kind=c_char) ::], len(reduction_kernel_name)+1) + + factory = gauxc_integrator_factory_new_c(status, execution_space, & + c_integrator_input_type, c_integrator_kernel_name, & + c_local_work_kernel_name, c_reduction_kernel_name) + end function gauxc_integrator_factory_new +end module gauxc_integrator \ No newline at end of file From 64408892aab720079011b8c4313352e7f255e451 Mon Sep 17 00:00:00 2001 From: Sebastian Ehlert Date: Mon, 2 Feb 2026 11:38:56 +0100 Subject: [PATCH 3/6] Fix defaults for GAUXC_ENABLE_FORTRAN values --- CMakeLists.txt | 2 +- src/CMakeLists.txt | 6 +++--- 2 files changed, 4 insertions(+), 4 deletions(-) diff --git a/CMakeLists.txt b/CMakeLists.txt index ad5711f5..3b914f36 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -55,7 +55,7 @@ cmake_dependent_option( GAUXC_ENABLE_CUTLASS ) cmake_dependent_option( GAUXC_ENABLE_FORTRAN "Enable Fortran API" OFF - "GAUXC_ENABLE_C" ON + "GAUXC_ENABLE_C" OFF ) # Default the feature variables diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt index a62e22de..56d22520 100644 --- a/src/CMakeLists.txt +++ b/src/CMakeLists.txt @@ -175,7 +175,7 @@ configure_file( ${PROJECT_BINARY_DIR}/include/gauxc/gauxc_config.h ) -if( GAUXC_HAS_FORTRAN ) +if( GAUXC_ENABLE_FORTRAN ) # Generate config file configure_file( ${PROJECT_SOURCE_DIR}/include/gauxc/gauxc_config.f.in @@ -257,7 +257,7 @@ install( FILES_MATCHING PATTERN "*.h" ) -if( GAUXC_HAS_FORTRAN ) +if( GAUXC_ENABLE_FORTRAN ) # Install Fortran modules install( DIRECTORY ${PROJECT_BINARY_DIR}/modules/ @@ -272,7 +272,7 @@ install( DESTINATION include/gauxc ) -if( GAUXC_HAS_FORTRAN ) +if( GAUXC_ENABLE_FORTRAN ) install( FILES ${PROJECT_BINARY_DIR}/include/gauxc/gauxc_config.f DESTINATION include/gauxc From 65d3ab706c340f7be7d98c956cfbfbd0e5fa5277 Mon Sep 17 00:00:00 2001 From: Sebastian Ehlert Date: Thu, 5 Feb 2026 09:29:23 +0100 Subject: [PATCH 4/6] Pass runtime environment by value --- src/runtime_environment.F90 | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/runtime_environment.F90 b/src/runtime_environment.F90 index 2f0deb6a..1281adbb 100644 --- a/src/runtime_environment.F90 +++ b/src/runtime_environment.F90 @@ -72,7 +72,7 @@ function gauxc_runtime_environment_comm_rank(status, rt) result(comm_size) bind( import :: gauxc_runtime_environment_type, gauxc_status_type, c_int implicit none type(gauxc_status_type), intent(out) :: status - type(gauxc_runtime_environment_type), intent(in) :: rt + type(gauxc_runtime_environment_type), value :: rt integer(c_int) :: comm_size end function gauxc_runtime_environment_comm_rank end interface @@ -82,7 +82,7 @@ function gauxc_runtime_environment_comm_size(status, rt) result(comm_size) bind( import :: gauxc_runtime_environment_type, gauxc_status_type, c_int implicit none type(gauxc_status_type), intent(out) :: status - type(gauxc_runtime_environment_type), intent(in) :: rt + type(gauxc_runtime_environment_type), value :: rt integer(c_int) :: comm_size end function gauxc_runtime_environment_comm_size end interface From 407efcc25b4afeb3c7d3b010617235d9ab5b26e4 Mon Sep 17 00:00:00 2001 From: Sebastian Ehlert Date: Thu, 5 Feb 2026 10:45:07 +0100 Subject: [PATCH 5/6] Fix typo in symbol --- src/molecule.f90 | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/src/molecule.f90 b/src/molecule.f90 index cee172b4..3c27dd15 100644 --- a/src/molecule.f90 +++ b/src/molecule.f90 @@ -21,7 +21,7 @@ module gauxc_molecule & gauxc_molecule_new, & & gauxc_molecule_new_from_atoms, & & gauxc_molecule_delete, & - & gauxc_molecule_get_natoms, & + & gauxc_molecule_natoms, & & gauxc_molecule_equals public :: & @@ -77,7 +77,7 @@ end subroutine gauxc_molecule_delete interface !> @brief Get the number of atoms in the molecule - function gauxc_molecule_get_natoms(status, molecule) result(natoms) bind(c) + function gauxc_molecule_natoms(status, molecule) result(natoms) bind(c) import :: c_size_t, gauxc_status_type, gauxc_molecule_type implicit none !> @param status Status of the operation @@ -86,7 +86,7 @@ function gauxc_molecule_get_natoms(status, molecule) result(natoms) bind(c) type(gauxc_molecule_type), value :: molecule !> @return Number of atoms in the molecule integer(c_size_t) :: natoms - end function gauxc_molecule_get_natoms + end function gauxc_molecule_natoms !> @brief Check if two Molecule instances are equal function gauxc_molecule_equals(status, mol_a, mol_b) result(is_equal) bind(c) From 9819ba4c4798bb9e3d62a892734d84effffae54c Mon Sep 17 00:00:00 2001 From: Sebastian Ehlert Date: Thu, 5 Feb 2026 11:32:10 +0100 Subject: [PATCH 6/6] Remove default error message --- src/status.f90 | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/status.f90 b/src/status.f90 index 8371ff2b..98e5ce50 100644 --- a/src/status.f90 +++ b/src/status.f90 @@ -45,7 +45,7 @@ end function strlen call c_f_pointer(status%message, pmsg, [slen]) msg = transfer(pmsg(1:slen), "") else - msg = "Success, no errors." + msg = "" end if end function gauxc_status_message