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Preparing v1.1.2 (#446)
* update licence header year * Update MRCPP-v1.4.2 * Prepare MRChem-v1.1.2 Co-authored-by: Gabriel Gerez <[email protected]>
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‎CHANGELOG.md

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‎VERSION

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1.1.1
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1.1.2

‎config.h.in

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* MRChem, a numerical real-space code for molecular electronic structure
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* calculations within the self-consistent field (SCF) approximations of quantum
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* chemistry (Hartree-Fock and Density Functional Theory).
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* Copyright (C) 2022 Stig Rune Jensen, Luca Frediani, Peter Wind and contributors.
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* Copyright (C) 2023 Stig Rune Jensen, Luca Frediani, Peter Wind and contributors.
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*
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* This file is part of MRChem.
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*

‎external/upstream/fetch_mrcpp.cmake

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FetchContent_Declare(mrcpp_sources
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QUIET
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URL
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https://github.com/MRChemSoft/mrcpp/archive/v1.4.1.tar.gz
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https://github.com/MRChemSoft/mrcpp/archive/v1.4.2.tar.gz
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)
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FetchContent_GetProperties(mrcpp_sources)

‎pilot/mrchem.cpp

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* MRChem, a numerical real-space code for molecular electronic structure
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* calculations within the self-consistent field (SCF) approximations of quantum
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* chemistry (Hartree-Fock and Density Functional Theory).
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* Copyright (C) 2022 Stig Rune Jensen, Luca Frediani, Peter Wind and contributors.
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* Copyright (C) 2023 Stig Rune Jensen, Luca Frediani, Peter Wind and contributors.
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*
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* This file is part of MRChem.
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*

‎pilot/mrchem.in

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#!/usr/bin/env python
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#
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# MRChem, a numerical real-space code for molecular electronic structure
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# calculations within the self-consistent field (SCF) approximations of quantum
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# chemistry (Hartree-Fock and Density Functional Theory).
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# Copyright (C) 2022 Stig Rune Jensen, Luca Frediani, Peter Wind and contributors.
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# Copyright (C) 2023 Stig Rune Jensen, Luca Frediani, Peter Wind and contributors.
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#
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# This file is part of MRChem.
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#

‎python/mrchem.in

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#!/usr/bin/env python3
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#
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# MRChem, a numerical real-space code for molecular electronic structure
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# calculations within the self-consistent field (SCF) approximations of quantum
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# chemistry (Hartree-Fock and Density Functional Theory).
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# Copyright (C) 2022 Stig Rune Jensen, Luca Frediani, Peter Wind and contributors.
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# Copyright (C) 2023 Stig Rune Jensen, Luca Frediani, Peter Wind and contributors.
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#
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# This file is part of MRChem.
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#

‎python/mrchem/CUBEparser.py

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# MRChem, a numerical real-space code for molecular electronic structure
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# calculations within the self-consistent field (SCF) approximations of quantum
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# chemistry (Hartree-Fock and Density Functional Theory).
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# Copyright (C) 2022 Stig Rune Jensen, Luca Frediani, Peter Wind and contributors.
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# Copyright (C) 2023 Stig Rune Jensen, Luca Frediani, Peter Wind and contributors.
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#
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# This file is part of MRChem.
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#

‎python/mrchem/__init__.py

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# MRChem, a numerical real-space code for molecular electronic structure
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# calculations within the self-consistent field (SCF) approximations of quantum
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# chemistry (Hartree-Fock and Density Functional Theory).
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# Copyright (C) 2022 Stig Rune Jensen, Luca Frediani, Peter Wind and contributors.
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# Copyright (C) 2023 Stig Rune Jensen, Luca Frediani, Peter Wind and contributors.
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#
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# This file is part of MRChem.
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#

‎python/mrchem/api.py

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# MRChem, a numerical real-space code for molecular electronic structure
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# calculations within the self-consistent field (SCF) approximations of quantum
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# chemistry (Hartree-Fock and Density Functional Theory).
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# Copyright (C) 2022 Stig Rune Jensen, Luca Frediani, Peter Wind and contributors.
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# Copyright (C) 2023 Stig Rune Jensen, Luca Frediani, Peter Wind and contributors.
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#
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# This file is part of MRChem.
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‎python/mrchem/cli.py

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# MRChem, a numerical real-space code for molecular electronic structure
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# calculations within the self-consistent field (SCF) approximations of quantum
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# chemistry (Hartree-Fock and Density Functional Theory).
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# Copyright (C) 2022 Stig Rune Jensen, Luca Frediani, Peter Wind and contributors.
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# Copyright (C) 2023 Stig Rune Jensen, Luca Frediani, Peter Wind and contributors.
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#
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# This file is part of MRChem.
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#

‎python/mrchem/config.py.in

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# MRChem, a numerical real-space code for molecular electronic structure
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# calculations within the self-consistent field (SCF) approximations of quantum
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# chemistry (Hartree-Fock and Density Functional Theory).
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# Copyright (C) 2022 Stig Rune Jensen, Luca Frediani, Peter Wind and contributors.
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# Copyright (C) 2023 Stig Rune Jensen, Luca Frediani, Peter Wind and contributors.
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#
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# This file is part of MRChem.
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‎python/mrchem/helpers.py

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# MRChem, a numerical real-space code for molecular electronic structure
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# calculations within the self-consistent field (SCF) approximations of quantum
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# chemistry (Hartree-Fock and Density Functional Theory).
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# Copyright (C) 2022 Stig Rune Jensen, Luca Frediani, Peter Wind and contributors.
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# Copyright (C) 2023 Stig Rune Jensen, Luca Frediani, Peter Wind and contributors.
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# This file is part of MRChem.
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‎python/mrchem/periodictable.py

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# MRChem, a numerical real-space code for molecular electronic structure
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# calculations within the self-consistent field (SCF) approximations of quantum
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# chemistry (Hartree-Fock and Density Functional Theory).
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# Copyright (C) 2022 Stig Rune Jensen, Luca Frediani, Peter Wind and contributors.
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# Copyright (C) 2023 Stig Rune Jensen, Luca Frediani, Peter Wind and contributors.
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# This file is part of MRChem.
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‎python/mrchem/physical_constants.py

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# MRChem, a numerical real-space code for molecular electronic structure
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# calculations within the self-consistent field (SCF) approximations of quantum
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# chemistry (Hartree-Fock and Density Functional Theory).
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# Copyright (C) 2022 Stig Rune Jensen, Luca Frediani, Peter Wind and contributors.
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# Copyright (C) 2023 Stig Rune Jensen, Luca Frediani, Peter Wind and contributors.
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#
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# This file is part of MRChem.
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#

‎python/mrchem/update_input_parser.py

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# MRChem, a numerical real-space code for molecular electronic structure
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# calculations within the self-consistent field (SCF) approximations of quantum
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# chemistry (Hartree-Fock and Density Functional Theory).
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# Copyright (C) 2022 Stig Rune Jensen, Luca Frediani, Peter Wind and contributors.
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# Copyright (C) 2023 Stig Rune Jensen, Luca Frediani, Peter Wind and contributors.
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# This file is part of MRChem.
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‎python/mrchem/validators.py

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# MRChem, a numerical real-space code for molecular electronic structure
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# calculations within the self-consistent field (SCF) approximations of quantum
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# chemistry (Hartree-Fock and Density Functional Theory).
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# Copyright (C) 2022 Stig Rune Jensen, Luca Frediani, Peter Wind and contributors.
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# Copyright (C) 2023 Stig Rune Jensen, Luca Frediani, Peter Wind and contributors.
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# This file is part of MRChem.
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‎src/analyticfunctions/CUBEfunction.cpp

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* MRChem, a numerical real-space code for molecular electronic structure
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* chemistry (Hartree-Fock and Density Functional Theory).
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* Copyright (C) 2023 Stig Rune Jensen, Luca Frediani, Peter Wind and contributors.
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, atom_coords(atom_coords) {
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Eigen::Map<const Eigen::Matrix<double, 3, 3, Eigen::RowMajor>> voxel_axes(&Voxel_axes[0][0]);
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inv_basis = voxel_axes.transpose().inverse();
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// Do a quadrature of the file

‎src/analyticfunctions/CUBEfunction.h

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* chemistry (Hartree-Fock and Density Functional Theory).
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* Copyright (C) 2023 Stig Rune Jensen, Luca Frediani, Peter Wind and contributors.
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double evalf(const mrcpp::Coord<3> &r) const override;
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int N_atoms;
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int N_val;
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std::array<int, 3> N_steps; // size 3 array of the number of steps in each voxel axis. 0 is the X_axis, 1 is the Y_axis and 2 is the Z_axis

‎src/analyticfunctions/HarmonicOscillatorFunction.h

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‎src/analyticfunctions/HydrogenFunction.cpp

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* MRChem, a numerical real-space code for molecular electronic structure
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‎src/analyticfunctions/HydrogenFunction.h

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‎src/analyticfunctions/NuclearFunction.cpp

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‎src/analyticfunctions/NuclearFunction.h

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‎src/analyticfunctions/NuclearGradientFunction.cpp

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‎src/analyticfunctions/NuclearGradientFunction.h

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‎src/chemistry/Element.h

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‎src/chemistry/Molecule.cpp

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‎src/chemistry/Molecule.h

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‎src/chemistry/Nucleus.h

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‎src/chemistry/PeriodicTable.cpp

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‎src/chemistry/PeriodicTable.h

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‎src/chemistry/PhysicalConstants.cpp

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‎src/chemistry/PhysicalConstants.h

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‎src/chemistry/chemistry_fwd.h

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‎src/chemistry/chemistry_utils.cpp

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‎src/chemistry/chemistry_utils.h

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‎src/driver.cpp

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‎src/driver.h

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‎src/environment/Cavity.cpp

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‎src/environment/Cavity.h

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