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..352d7b1a --- /dev/null +++ b/include/gauxc/basisset.h @@ -0,0 +1,70 @@ +/** + * 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 + +#ifdef __cplusplus +extern "C" { +namespace GauXC::C { +#endif + +/** + * @brief GauXC C API BasisSet handle. + */ +typedef struct GauXCBasisSet { + 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/enum.h b/include/gauxc/enum.h new file mode 100644 index 00000000..b3e77e07 --- /dev/null +++ b/include/gauxc/enum.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..6ced51c8 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..d19ba81a --- /dev/null +++ b/include/gauxc/functional.h @@ -0,0 +1,511 @@ +/** + * 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 __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 { + 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..da0f14cf --- /dev/null +++ b/include/gauxc/load_balancer.h @@ -0,0 +1,123 @@ +/** + * 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 + +#ifdef __cplusplus +extern "C" { +namespace GauXC::C { +#endif + +/** + * @brief GauXC C API LoadBalancer handle. + */ +typedef struct GauXCLoadBalancer { + 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 { + 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 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..f4190c30 --- /dev/null +++ b/include/gauxc/matrix.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 +#else +#include +#include +#endif +#include + +#ifdef __cplusplus +namespace GauXC::C { +extern "C" { +#endif + +/** + * @brief GauXC C API Matrix handle. + */ +typedef struct GauXCMatrix { + 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, + size_t rows, + 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, + GauXCMatrix matrix, + size_t rows, + 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, + 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, + 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, + 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, + 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..72b8381d --- /dev/null +++ b/include/gauxc/molecular_weights.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 +#else +#include +#include +#endif +#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 { + 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 { + 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..646312c2 --- /dev/null +++ b/include/gauxc/molecule.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 + +#ifdef __cplusplus +extern "C" { +namespace GauXC::C { +#endif + +/** + * @brief GauXC C API Molecule handle. + */ +typedef struct GauXCMolecule { + 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 ); + +#ifdef __cplusplus +} // namespace GauXC::C +} // extern "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..94038b5d --- /dev/null +++ b/include/gauxc/molgrid.h @@ -0,0 +1,67 @@ +/** + * 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 +#include +#else +#include +#endif +#include + +#ifdef __cplusplus +extern "C" { +namespace GauXC::C { +#endif + +/** + * @brief GauXC C API MolGrid handle. + */ +typedef struct GauXCMolGrid { + 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..4e4bfeec --- /dev/null +++ b/include/gauxc/runtime_environment.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 + */ +#pragma once + +#ifdef __cplusplus +#include +#else +#include +#endif +#include +#include + +#ifdef __cplusplus +extern "C" { +namespace GauXC::C { +#endif + +/** + * @brief GauXC C API RuntimeEnvironment handle. + */ +typedef struct GauXCRuntimeEnvironment { + 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..22e2cff7 --- /dev/null +++ b/include/gauxc/shell.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 +#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 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..7adc9b25 --- /dev/null +++ b/include/gauxc/status.h @@ -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 + +#ifdef __cplusplus +extern "C" { +namespace GauXC::C { +#endif + +typedef struct GauXCStatus { + int code; +} GauXCStatus; + +#ifdef __cplusplus +} // namespace GauXC::C +} // extern "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..8fb421fa --- /dev/null +++ b/include/gauxc/util/c_basisset.hpp @@ -0,0 +1,44 @@ +/** + * 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]; + } + + 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..a6bf22b3 --- /dev/null +++ b/include/gauxc/util/c_matrix.hpp @@ -0,0 +1,56 @@ +/** + * 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 + +namespace GauXC::detail { + +class CMatrix { +public: + using value_type = double; + CMatrix( ) noexcept : rows_(0), cols_(0), data_(nullptr) {} + CMatrix( size_t rows, size_t cols ) noexcept { + rows_ = rows; + cols_ = cols; + data_ = new value_type[ rows * cols ](); + } + ~CMatrix() noexcept { + if (data_) delete[] data_; + data_ = nullptr; + } + value_type * data() noexcept { return data_; } + const value_type * data() const noexcept { return data_; } + size_t rows() const noexcept { return rows_; } + size_t cols() const noexcept { return cols_; } + void setZero() noexcept { + for( size_t i = 0; i < rows_ * cols_; ++i ) + data_[i] = value_type(0); + } + void resize( size_t rows, size_t cols ) noexcept { + if( rows == rows_ && cols == cols_ ) return; + if (data_) delete[] data_; + rows_ = rows; + cols_ = cols; + data_ = new value_type[ rows * cols ](); + } + +private: + size_t rows_; + size_t cols_; + value_type* data_; +}; + +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_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..e2a54b53 --- /dev/null +++ b/include/gauxc/xc_integrator.h @@ -0,0 +1,246 @@ +/** + * 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 XCIntegrator handle. + */ +typedef struct GauXCIntegrator { + 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 { + 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 Type of integrator input. + * @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..fac5b158 100644 --- a/src/CMakeLists.txt +++ b/src/CMakeLists.txt @@ -31,8 +31,7 @@ endif() include( gauxc-integratorxx ) include( gauxc-exchcxx ) - -add_library( gauxc +set( gauxc_sources grid.cxx grid_impl.cxx grid_factory.cxx @@ -40,9 +39,26 @@ add_library( gauxc molgrid.cxx molgrid_impl.cxx molgrid_defaults.cxx - atomic_radii.cxx + atomic_radii.cxx ) +if( GAUXC_ENABLE_C ) + set( gauxc_sources + ${gauxc_sources} + 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 + ) +endif() + +add_library( gauxc ${gauxc_sources}) + target_include_directories( gauxc PUBLIC $ @@ -117,8 +133,8 @@ 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 + ${PROJECT_BINARY_DIR}/include/gauxc/gauxc_config.h ) @@ -178,16 +194,23 @@ export(EXPORT gauxc-targets NAMESPACE gauxc:: FILE "${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..1a8d35b7 --- /dev/null +++ b/src/c_basisset.cxx @@ -0,0 +1,48 @@ +/** + * 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 + +namespace GauXC::C { +extern "C" { + +GauXCBasisSet gauxc_basisset_new(GauXCStatus* status) { + status->code = 0; + GauXCBasisSet basis; + basis.ptr = new BasisSet(); + return basis; +} + +GauXCBasisSet gauxc_basisset_new_from_shells(GauXCStatus* status, GauXCShell* shells, size_t nshells, bool normalize) { + status->code = 0; + GauXCBasisSet basis; + BasisSet* 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; + return basis; +} + +void gauxc_basisset_delete(GauXCStatus* status, GauXCBasisSet* basis) { + status->code = 0; + 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..646a6bcd --- /dev/null +++ b/src/c_functional.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 +#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; + + 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 + + GauXCFunctional functional; + functional.ptr = new functional_type( std::move(func) ); + return functional; +} + +GauXCFunctional gauxc_functional_from_enum( + GauXCStatus* status, + enum GauXC_Functional functional_enum, + bool polarized +) { + status->code = 0; + + auto polar = polarized ? ExchCXX::Spin::Polarized : ExchCXX::Spin::Unpolarized; + functional_type func( ExchCXX::Backend::builtin, + static_cast(functional_enum), polar ); + + GauXCFunctional functional; + functional.ptr = new functional_type( std::move(func) ); + return functional; +} + +void gauxc_functional_delete( + GauXCStatus* status, + GauXCFunctional* functional +) { + status->code = 0; + 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..982d41f1 --- /dev/null +++ b/src/c_load_balancer.cxx @@ -0,0 +1,102 @@ +/** + * 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" { + +void gauxc_load_balancer_delete( + GauXCStatus* status, + GauXCLoadBalancer* lb +) { + status->code = 0; + 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; + LoadBalancerFactory* lbf_ptr = new LoadBalancerFactory( + static_cast(ex), + std::string(kernel_name) + ); + lbf.ptr = lbf_ptr; + return lbf; +} +void gauxc_load_balancer_factory_delete( + GauXCStatus* status, + GauXCLoadBalancerFactory* lbf +) { + status->code = 0; + 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; + 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) + ); + GauXCLoadBalancer lb; + lb.ptr = new LoadBalancer( std::move(lb_instance) ); + lb.owned = true; + 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; + 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) + ); + GauXCLoadBalancer lb; + lb.ptr = new std::shared_ptr( std::move(lb_instance_ptr) ); + lb.owned = false; + 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..d26c68e8 --- /dev/null +++ b/src/c_matrix.cxx @@ -0,0 +1,94 @@ +/** + * 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 + +namespace GauXC::C { +extern "C" { + +GauXCMatrix gauxc_matrix_empty( + GauXCStatus* status +) { + status->code = 0; + GauXCMatrix 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.ptr = new detail::CMatrix( rows, cols ); + + return matrix; +} + +void gauxc_matrix_resize( + GauXCStatus* status, + const GauXCMatrix matrix, + const size_t rows, + const size_t cols +) { + status->code = 0; + detail::get_matrix_ptr(matrix)->resize( rows, cols ); +} + +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->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..4069189e --- /dev/null +++ b/src/c_molecular_weights.cxx @@ -0,0 +1,116 @@ +/** + * 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" { +GauXCMolecularWeightsFactory gauxc_molecular_weights_factory_new( + GauXCStatus* status, + enum GauXC_ExecutionSpace ex, + const char* kernel_name, + const GauXCMolecularWeightsSettings settings +) { + status->code = 0; + GauXCMolecularWeightsFactory mwf; + MolecularWeightsFactory* mwf_ptr = new MolecularWeightsFactory( + static_cast(ex), + std::string(kernel_name), + detail::convert_molecular_weights_settings( settings ) + ); + mwf.ptr = mwf_ptr; + return mwf; +} + +GauXCMolecularWeights gauxc_molecular_weights_factory_get_instance( + GauXCStatus* status, + const GauXCMolecularWeightsFactory mwf +) { + status->code = 0; + MolecularWeights mw_instance = detail::get_molecular_weights_factory_ptr(mwf)->get_instance(); + GauXCMolecularWeights mw; + mw.ptr = new MolecularWeights( std::move(mw_instance) ); + mw.owned = true; + return mw; +} + +GauXCMolecularWeights gauxc_molecular_weights_factory_get_shared_instance( + GauXCStatus* status, + const GauXCMolecularWeightsFactory mwf +) { + status->code = 0; + auto mw_instance_ptr = detail::get_molecular_weights_factory_ptr(mwf)->get_shared_instance(); + GauXCMolecularWeights mw; + mw.ptr = new std::shared_ptr( std::move(mw_instance_ptr) ); + mw.owned = false; + return mw; +} + +void gauxc_molecular_weights_modify_weights( + GauXCStatus* status, + const GauXCMolecularWeights mw, + const GauXCLoadBalancer lb +) { + status->code = 0; + 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) + ); + } +} + + +void gauxc_molecular_weights_delete( + GauXCStatus* status, + GauXCMolecularWeights* mw +) { + status->code = 0; + 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->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..9039ebfc --- /dev/null +++ b/src/c_molecule.cxx @@ -0,0 +1,55 @@ +/** + * 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 + +namespace GauXC::C { + +extern "C" { + +GauXCMolecule gauxc_molecule_new(GauXCStatus* status) { + status->code = 0; + GauXCMolecule mol; + mol.ptr = new Molecule(); + return mol; +} + +GauXCMolecule gauxc_molecule_new_from_atoms(GauXCStatus* status, GauXCAtom* atoms, size_t natoms) { + status->code = 0; + GauXCMolecule mol; + Molecule* 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; + return mol; +} + +void gauxc_molecule_delete(GauXCStatus* status, GauXCMolecule* mol) { + status->code = 0; + 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(); +} + +} // 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..21082a6d --- /dev/null +++ b/src/c_molgrid.cxx @@ -0,0 +1,53 @@ +/** + * 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" { + +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 +) { + status->code = 0; + 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) + ); + MolGrid* molgrid = new MolGrid( grid_map ); + GauXCMolGrid mg; + mg.ptr = molgrid; + return mg; +} + +void gauxc_molgrid_delete(GauXCStatus* status, GauXCMolGrid* mg) { + status->code = 0; + 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..5809fdff --- /dev/null +++ b/src/c_runtime_environment.cxx @@ -0,0 +1,84 @@ +/** + * 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" { + +GauXCRuntimeEnvironment gauxc_runtime_environment_new( + GauXCStatus* status + GAUXC_MPI_CODE(, MPI_Comm comm) +) { + status->code = 0; + GauXCRuntimeEnvironment env; + RuntimeEnvironment* env_ptr = new RuntimeEnvironment( GAUXC_MPI_CODE(comm) ); + env.ptr = env_ptr; + return env; +} + +void gauxc_runtime_environment_delete(GauXCStatus* status, GauXCRuntimeEnvironment* env) { + status->code = 0; + 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 +) { + status->code = 0; + GauXCRuntimeEnvironment env; + DeviceRuntimeEnvironment* dev_env_ptr = new DeviceRuntimeEnvironment( + GAUXC_MPI_CODE(comm,) fill_fraction + ); + env.device_ptr = dev_env_ptr; + return env; +} + +GauXCRuntimeEnvironment gauxc_device_runtime_environment_new_mem( + GauXCStatus* status, + GAUXC_MPI_CODE(MPI_Comm comm,) + void* mem, + size_t mem_sz +) { + status->code = 0; + GauXCRuntimeEnvironment env; + DeviceRuntimeEnvironment* dev_env_ptr = new DeviceRuntimeEnvironment( + GAUXC_MPI_CODE(comm,) mem, mem_sz + ); + env.device_ptr = dev_env_ptr; + return env; +} +#endif + +} // 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..6190f65e --- /dev/null +++ b/src/c_xc_integrator.cxx @@ -0,0 +1,263 @@ +/** + * 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 + +namespace GauXC::C { +extern "C" { + +void gauxc_integrator_delete( + GauXCStatus* status, + GauXCIntegrator* integrator +) { + status->code = 0; + 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->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 +) { + status->code = 0; + GauXCIntegratorFactory factory; + 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) + ); + return factory; +} + + +GauXCIntegrator gauxc_integrator_factory_get_instance( + GauXCStatus* status, + const GauXCIntegratorFactory factory, + const GauXCFunctional functional, + const GauXCLoadBalancer lb +) { + status->code = 0; + auto integrator_instance = detail::get_integrator_instance(factory, functional, lb); + GauXCIntegrator integrator; + integrator.ptr = new XCIntegrator( std::move(integrator_instance) ); + integrator.owned = true; + return integrator; +} + +GauXCIntegrator gauxc_integrator_factory_get_shared_instance( + GauXCStatus* status, + const GauXCIntegratorFactory factory, + const GauXCFunctional functional, + const GauXCLoadBalancer lb +) { + status->code = 0; + auto integrator_instance = detail::get_shared_integrator_instance(factory, functional, lb); + GauXCIntegrator integrator; + integrator.ptr = new std::shared_ptr< XCIntegrator >( std::move(integrator_instance) ); + integrator.owned = false; + return integrator; +} + +void gauxc_integrator_integrate_den( + GauXCStatus* status, + const GauXCIntegrator integrator, + const GauXCMatrix density_matrix, + double* den_out +) { + status->code = 0; + if (integrator.owned) { + auto& xc_integrator = *detail::get_xc_integrator_ptr(integrator); + auto& dm = *detail::get_matrix_ptr(density_matrix); + *den_out = xc_integrator.integrate_den( dm ); + } else { + auto& xc_integrator = *detail::get_xc_integrator_shared(integrator)->get(); + auto& dm = *detail::get_matrix_ptr(density_matrix); + *den_out = xc_integrator.integrate_den( dm ); + } +} + +void gauxc_integrator_eval_exc_rks( + GauXCStatus* status, + const GauXCIntegrator integrator, + const GauXCMatrix density_matrix, + double* exc_out +) { + status->code = 0; + if (integrator.owned) { + auto& xc_integrator = *detail::get_xc_integrator_ptr(integrator); + auto& dm = *detail::get_matrix_ptr(density_matrix); + *exc_out = xc_integrator.eval_exc( dm ); + } else { + auto& xc_integrator = *detail::get_xc_integrator_shared(integrator)->get(); + auto& dm = *detail::get_matrix_ptr(density_matrix); + *exc_out = xc_integrator.eval_exc( dm ); + } +} + +void gauxc_integrator_eval_exc_uks( + GauXCStatus* status, + const GauXCIntegrator integrator, + const GauXCMatrix density_matrix_s, + const GauXCMatrix density_matrix_z, + double* exc_out +) { + status->code = 0; + if (integrator.owned) { + auto& xc_integrator = *detail::get_xc_integrator_ptr(integrator); + auto& dm_s = *detail::get_matrix_ptr(density_matrix_s); + auto& dm_z = *detail::get_matrix_ptr(density_matrix_z); + *exc_out = xc_integrator.eval_exc( dm_s, dm_z ); + } else { + auto& xc_integrator = *detail::get_xc_integrator_shared(integrator)->get(); + auto& dm_s = *detail::get_matrix_ptr(density_matrix_s); + auto& dm_z = *detail::get_matrix_ptr(density_matrix_z); + *exc_out = xc_integrator.eval_exc( dm_s, dm_z ); + } +} + +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 +) { + status->code = 0; + if (integrator.owned) { + auto& xc_integrator = *detail::get_xc_integrator_ptr(integrator); + auto& dm_s = *detail::get_matrix_ptr(density_matrix_s); + auto& dm_z = *detail::get_matrix_ptr(density_matrix_z); + auto& dm_tx = *detail::get_matrix_ptr(density_matrix_x); + auto& dm_ty = *detail::get_matrix_ptr(density_matrix_y); + *exc_out = xc_integrator.eval_exc( dm_s, dm_z, dm_tx, dm_ty ); + } else { + auto& xc_integrator = *detail::get_xc_integrator_shared(integrator)->get(); + auto& dm_s = *detail::get_matrix_ptr(density_matrix_s); + auto& dm_z = *detail::get_matrix_ptr(density_matrix_z); + auto& dm_tx = *detail::get_matrix_ptr(density_matrix_x); + auto& dm_ty = *detail::get_matrix_ptr(density_matrix_y); + *exc_out = xc_integrator.eval_exc( dm_s, dm_z, dm_tx, dm_ty ); + } +} + +void gauxc_integrator_eval_exc_vxc_rks( + GauXCStatus* status, + const GauXCIntegrator integrator, + const GauXCMatrix density_matrix, + double* exc_out, + GauXCMatrix* vxc_matrix +) { + status->code = 0; + detail::CMatrix vxc; + if (integrator.owned) { + auto& xc_integrator = *detail::get_xc_integrator_ptr(integrator); + auto& dm = *detail::get_matrix_ptr(density_matrix); + std::tie(*exc_out, vxc) = xc_integrator.eval_exc_vxc( dm ); + } else { + auto& xc_integrator = *detail::get_xc_integrator_shared(integrator)->get(); + auto& dm = *detail::get_matrix_ptr(density_matrix); + std::tie(*exc_out, vxc) = xc_integrator.eval_exc_vxc( dm ); + } + vxc_matrix->ptr = new detail::CMatrix(std::move(vxc)); +} + +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 +) { + status->code = 0; + detail::CMatrix vxc_s, vxc_z; + if (integrator.owned) { + auto& xc_integrator = *detail::get_xc_integrator_ptr(integrator); + auto& dm_s = *detail::get_matrix_ptr(density_matrix_s); + auto& dm_z = *detail::get_matrix_ptr(density_matrix_z); + std::tie(*exc_out, vxc_s, vxc_z) = xc_integrator.eval_exc_vxc( dm_s, dm_z ); + } else { + auto& xc_integrator = *detail::get_xc_integrator_shared(integrator)->get(); + auto& dm_s = *detail::get_matrix_ptr(density_matrix_s); + auto& dm_z = *detail::get_matrix_ptr(density_matrix_z); + std::tie(*exc_out, vxc_s, vxc_z) = xc_integrator.eval_exc_vxc( dm_s, dm_z ); + } + vxc_matrix_s->ptr = new detail::CMatrix(std::move(vxc_s)); + vxc_matrix_z->ptr = new detail::CMatrix(std::move(vxc_z)); +} + +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 +) { + status->code = 0; + detail::CMatrix vxc_s, vxc_z, vxc_x, vxc_y; + if (integrator.owned) { + auto& xc_integrator = *detail::get_xc_integrator_ptr(integrator); + 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); + std::tie(*exc_out, vxc_s, vxc_z, vxc_x, vxc_y) = xc_integrator.eval_exc_vxc( dm_s, dm_z, dm_x, dm_y ); + } else { + auto& xc_integrator = *detail::get_xc_integrator_shared(integrator)->get(); + 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); + std::tie(*exc_out, vxc_s, vxc_z, vxc_x, vxc_y) = xc_integrator.eval_exc_vxc( dm_s, dm_z, dm_x, dm_y ); + } + 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)); +} + +} // 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..beb89164 --- /dev/null +++ b/src/external/c_hdf5_read.cxx @@ -0,0 +1,94 @@ +/** + * 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 "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(...) { + status->code = 1; + } +} + +/** + * @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(...) { + status->code = 1; + } +} + +/** + * @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(...) { + status->code = 1; + } +} + +} // 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..94ce6ef2 --- /dev/null +++ b/src/external/c_hdf5_write.cxx @@ -0,0 +1,92 @@ +/** + * 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 "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(...) { + status->code = 1; + } +} + +/** + * @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(...) { + status->code = 1; + } +} + +/** + * @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(...) { + status->code = 1; + } +} + +} // 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..cf645779 100644 --- a/tests/moltypes_test.cxx +++ b/tests/moltypes_test.cxx @@ -11,6 +11,7 @@ */ #include "ut_common.hpp" #include "catch2/catch.hpp" +#include #include #include #include @@ -41,6 +42,16 @@ TEST_CASE("Atom", "[moltypes]") { CHECK( atom.y == y ); CHECK( atom.z == z ); +#if 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 +69,15 @@ TEST_CASE("Molecule", "[moltypes]") { CHECK(mol.natoms() == 0); } +#if GAUXC_HAS_C + SECTION("Default C") { + C::GauXCMolecule mol = C::gauxc_molecule_new(); + CHECK(C::gauxc_molecule_natoms(mol) == 0); + + C::gauxc_molecule_delete(mol); + } +#endif + SECTION("From std::vector") { std::vector atoms;