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Ole Schütt 2026-01-01 15:17:33 +01:00 • committed by Ole Schütt
parent 339af6c9b5
commit 1296fc9c28
1531 changed files with 1534 additions and 1534 deletions
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2
CMakeLists.txt
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#!-------------------------------------------------------------------------------------------------!
#! CP2K: A general program to perform molecular dynamics simulations !
#! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
#! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
#! !
#! SPDX-License-Identifier: GPL-2.0-or-later !
#!-------------------------------------------------------------------------------------------------!

2
cmake/CheckCompilerSupport.cmake
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#!-------------------------------------------------------------------------------------------------!
#! CP2K: A general program to perform molecular dynamics simulations !
#! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
#! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
#! !
#! SPDX-License-Identifier: GPL-2.0-or-later !
#!-------------------------------------------------------------------------------------------------!

2
cmake/CompilerConfiguration.cmake
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#!-------------------------------------------------------------------------------------------------!
#! CP2K: A general program to perform molecular dynamics simulations !
#! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
#! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
#! !
#! SPDX-License-Identifier: GPL-2.0-or-later !
#!-------------------------------------------------------------------------------------------------!

2
cmake/CustomTargets.cmake
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#!-------------------------------------------------------------------------------------------------!
#! CP2K: A general program to perform molecular dynamics simulations !
#! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
#! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
#! !
#! SPDX-License-Identifier: GPL-2.0-or-later !
#!-------------------------------------------------------------------------------------------------!

2
cmake/cp2kConfig.cmake.in
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#!-------------------------------------------------------------------------------------------------!
#! CP2K: A general program to perform molecular dynamics simulations !
#! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
#! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
#! !
#! SPDX-License-Identifier: GPL-2.0-or-later !
#!-------------------------------------------------------------------------------------------------!

2
cmake/fypp-sources.cmake
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#!-------------------------------------------------------------------------------------------------!
#! CP2K: A general program to perform molecular dynamics simulations !
#! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
#! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
#! !
#! SPDX-License-Identifier: GPL-2.0-or-later !
#!-------------------------------------------------------------------------------------------------!

2
cmake/modules/FindACE.cmake
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#!-------------------------------------------------------------------------------------------------!
#! CP2K: A general program to perform molecular dynamics simulations !
#! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
#! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
#! !
#! SPDX-License-Identifier: GPL-2.0-or-later !
#!-------------------------------------------------------------------------------------------------!

2
cmake/modules/FindArmpl.cmake
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#!-------------------------------------------------------------------------------------------------!
#! CP2K: A general program to perform molecular dynamics simulations !
#! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
#! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
#! !
#! SPDX-License-Identifier: GPL-2.0-or-later !
#!-------------------------------------------------------------------------------------------------!

2
cmake/modules/FindAtlas.cmake
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#!-------------------------------------------------------------------------------------------------!
#! CP2K: A general program to perform molecular dynamics simulations !
#! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
#! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
#! !
#! SPDX-License-Identifier: GPL-2.0-or-later !
#!-------------------------------------------------------------------------------------------------!

2
cmake/modules/FindBlas.cmake
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#!-------------------------------------------------------------------------------------------------!
#! CP2K: A general program to perform molecular dynamics simulations !
#! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
#! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
#! !
#! SPDX-License-Identifier: GPL-2.0-or-later !
#!-------------------------------------------------------------------------------------------------!

2
cmake/modules/FindBlis.cmake
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#!-------------------------------------------------------------------------------------------------!
#! CP2K: A general program to perform molecular dynamics simulations !
#! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
#! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
#! !
#! SPDX-License-Identifier: GPL-2.0-or-later !
#!-------------------------------------------------------------------------------------------------!

2
cmake/modules/FindCal.cmake
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#!-------------------------------------------------------------------------------------------------!
#! CP2K: A general program to perform molecular dynamics simulations !
#! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
#! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
#! !
#! SPDX-License-Identifier: GPL-2.0-or-later !
#!-------------------------------------------------------------------------------------------------!

2
cmake/modules/FindCuSolverMP.cmake
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#!-------------------------------------------------------------------------------------------------!
#! CP2K: A general program to perform molecular dynamics simulations !
#! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
#! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
#! !
#! SPDX-License-Identifier: GPL-2.0-or-later !
#!-------------------------------------------------------------------------------------------------!

2
cmake/modules/FindElpa.cmake
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#!-------------------------------------------------------------------------------------------------!
#! CP2K: A general program to perform molecular dynamics simulations !
#! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
#! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
#! !
#! SPDX-License-Identifier: GPL-2.0-or-later !
#!-------------------------------------------------------------------------------------------------!

2
cmake/modules/FindFftw.cmake
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#!-------------------------------------------------------------------------------------------------!
#! CP2K: A general program to perform molecular dynamics simulations !
#! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
#! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
#! !
#! SPDX-License-Identifier: GPL-2.0-or-later !
#!-------------------------------------------------------------------------------------------------!

2
cmake/modules/FindFlexiBLAS.cmake
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#!-------------------------------------------------------------------------------------------------!
#! CP2K: A general program to perform molecular dynamics simulations !
#! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
#! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
#! !
#! SPDX-License-Identifier: GPL-2.0-or-later !
#!-------------------------------------------------------------------------------------------------!

2
cmake/modules/FindGenericBLAS.cmake
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#!-------------------------------------------------------------------------------------------------!
#! CP2K: A general program to perform molecular dynamics simulations !
#! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
#! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
#! !
#! SPDX-License-Identifier: GPL-2.0-or-later !
#!-------------------------------------------------------------------------------------------------!

2
cmake/modules/FindLapack.cmake
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#!-------------------------------------------------------------------------------------------------!
#! CP2K: A general program to perform molecular dynamics simulations !
#! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
#! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
#! !
#! SPDX-License-Identifier: GPL-2.0-or-later !
#!-------------------------------------------------------------------------------------------------!

2
cmake/modules/FindLibVDWXC.cmake
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#!-------------------------------------------------------------------------------------------------!
#! CP2K: A general program to perform molecular dynamics simulations !
#! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
#! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
#! !
#! SPDX-License-Identifier: GPL-2.0-or-later !
#!-------------------------------------------------------------------------------------------------!

2
cmake/modules/FindLibVORI.cmake
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#!-------------------------------------------------------------------------------------------------!
#! CP2K: A general program to perform molecular dynamics simulations !
#! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
#! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
#! !
#! SPDX-License-Identifier: GPL-2.0-or-later !
#!-------------------------------------------------------------------------------------------------!

2
cmake/modules/FindLibXSMM.cmake
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#!-------------------------------------------------------------------------------------------------!
#! CP2K: A general program to perform molecular dynamics simulations !
#! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
#! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
#! !
#! SPDX-License-Identifier: GPL-2.0-or-later !
#!-------------------------------------------------------------------------------------------------!

2
cmake/modules/FindLibint2.cmake
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#!-------------------------------------------------------------------------------------------------!
#! CP2K: A general program to perform molecular dynamics simulations !
#! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
#! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
#! !
#! SPDX-License-Identifier: GPL-2.0-or-later !
#!-------------------------------------------------------------------------------------------------!

2
cmake/modules/FindMKL.cmake
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#!-------------------------------------------------------------------------------------------------!
#! CP2K: A general program to perform molecular dynamics simulations !
#! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
#! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
#! !
#! SPDX-License-Identifier: GPL-2.0-or-later !
#!-------------------------------------------------------------------------------------------------!

2
cmake/modules/FindMiMiC.cmake
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#!-------------------------------------------------------------------------------------------------!
#! CP2K: A general program to perform molecular dynamics simulations !
#! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
#! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
#! !
#! SPDX-License-Identifier: GPL-2.0-or-later !
#!-------------------------------------------------------------------------------------------------!

2
cmake/modules/FindNVHPCBlas.cmake
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#!-------------------------------------------------------------------------------------------------!
#! CP2K: A general program to perform molecular dynamics simulations !
#! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
#! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
#! !
#! SPDX-License-Identifier: GPL-2.0-or-later !
#!-------------------------------------------------------------------------------------------------!

2
cmake/modules/FindOpenBLAS.cmake
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#!-------------------------------------------------------------------------------------------------!
#! CP2K: A general program to perform molecular dynamics simulations !
#! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
#! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
#! !
#! SPDX-License-Identifier: GPL-2.0-or-later !
#!-------------------------------------------------------------------------------------------------!

2
cmake/modules/FindPlumed.cmake
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#!-------------------------------------------------------------------------------------------------!
#! CP2K: A general program to perform molecular dynamics simulations !
#! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
#! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
#! !
#! SPDX-License-Identifier: GPL-2.0-or-later !
#!-------------------------------------------------------------------------------------------------!

2
cmake/modules/FindSCALAPACK.cmake
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#!-------------------------------------------------------------------------------------------------!
#! CP2K: A general program to perform molecular dynamics simulations !
#! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
#! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
#! !
#! SPDX-License-Identifier: GPL-2.0-or-later !
#!-------------------------------------------------------------------------------------------------!

2
cmake/modules/FindSCI.cmake
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#!-------------------------------------------------------------------------------------------------!
#! CP2K: A general program to perform molecular dynamics simulations !
#! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
#! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
#! !
#! SPDX-License-Identifier: GPL-2.0-or-later !
#!-------------------------------------------------------------------------------------------------!

2
cmake/modules/FindTrexIO.cmake
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#!-------------------------------------------------------------------------------------------------!
#! CP2K: A general program to perform molecular dynamics simulations !
#! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
#! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
#! !
#! SPDX-License-Identifier: GPL-2.0-or-later !
#!-------------------------------------------------------------------------------------------------!

2
cmake/modules/Findlibsmeagol.cmake
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#!-------------------------------------------------------------------------------------------------!
#! CP2K: A general program to perform molecular dynamics simulations !
#! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
#! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
#! !
#! SPDX-License-Identifier: GPL-2.0-or-later !
#!-------------------------------------------------------------------------------------------------!

2
cmake/modules/Finducc.cmake
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#!-------------------------------------------------------------------------------------------------!
#! CP2K: A general program to perform molecular dynamics simulations !
#! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
#! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
#! !
#! SPDX-License-Identifier: GPL-2.0-or-later !
#!-------------------------------------------------------------------------------------------------!

2
cmake/modules/cp2k_utils.cmake
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#!-------------------------------------------------------------------------------------------------!
#! CP2K: A general program to perform molecular dynamics simulations !
#! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
#! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
#! !
#! SPDX-License-Identifier: GPL-2.0-or-later !
#!-------------------------------------------------------------------------------------------------!

2
docs/conf.py
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# https://www.sphinx-doc.org/en/master/usage/configuration.html#project-information
project = "CP2K"
copyright = "2000-2025, CP2K Developers"
copyright = "2000-2026, CP2K Developers"
author = "CP2K Developers"
# -- General configuration ---------------------------------------------------

2
src/CMakeLists.txt
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#!-------------------------------------------------------------------------------------------------!
#! CP2K: A general program to perform molecular dynamics simulations !
#! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
#! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
#! !
#! SPDX-License-Identifier: GPL-2.0-or-later !
#!-------------------------------------------------------------------------------------------------!

2
src/ace_c_api.cpp
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/*----------------------------------------------------------------------------*/
/* CP2K: A general program to perform molecular dynamics simulations */
/* Copyright 2000-2025 CP2K developers group <https://cp2k.org> */
/* Copyright 2000-2026 CP2K developers group <https://cp2k.org> */
/* */
/* SPDX-License-Identifier: GPL-2.0-or-later */
/*----------------------------------------------------------------------------*/

2
src/ace_nlist.F
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!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!

2
src/ace_wrapper.F
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!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!

2
src/admm_dm_methods.F
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!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!

2
src/admm_dm_types.F
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!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!

2
src/admm_methods.F
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!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!

2
src/admm_types.F
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!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!

2
src/admm_utils.F
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!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!

2
src/al_system_types.F
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!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!

2
src/almo_scf.F
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!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!

2
src/almo_scf_diis_types.F
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@ -1,6 +1,6 @@
!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!

2
src/almo_scf_env_methods.F
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!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!

2
src/almo_scf_lbfgs_types.F
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!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!

2
src/almo_scf_methods.F
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!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!

2
src/almo_scf_optimizer.F
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@ -1,6 +1,6 @@
!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!

2
src/almo_scf_qs.F
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!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!

2
src/almo_scf_types.F
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!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!

2
src/aobasis/ai_angmom.F
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!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!

2
src/aobasis/ai_contraction.F
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!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!

2
src/aobasis/ai_contraction_sphi.F
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!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!

2
src/aobasis/ai_coulomb.F
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!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!

2
src/aobasis/ai_coulomb_test.F
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!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!

2
src/aobasis/ai_derivatives.F
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!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!

2
src/aobasis/ai_elec_field.F
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!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!

2
src/aobasis/ai_eri_debug.F
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!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!

2
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!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!

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!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!

2
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!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!

2
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!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!

2
src/aobasis/ai_oneelectron.F
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!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!

2
src/aobasis/ai_operator_ra2m.F
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!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!

2
src/aobasis/ai_operators_r12.F
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!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!

2
src/aobasis/ai_os_rr.F
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!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!

2
src/aobasis/ai_overlap.F
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!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!

2
src/aobasis/ai_overlap3.F
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!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!

2
src/aobasis/ai_overlap3_debug.F
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!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!

2
src/aobasis/ai_overlap_aabb.F
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!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!

2
src/aobasis/ai_overlap_debug.F
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!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!

2
src/aobasis/ai_overlap_ppl.F
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!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!

2
src/aobasis/ai_spin_orbit.F
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!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!

2
src/aobasis/ai_verfc.F
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!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!

2
src/aobasis/ao_util.F
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!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!

2
src/aobasis/aux_basis_set.F
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!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!

2
src/aobasis/basis_set_container_types.F
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!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!

2
src/aobasis/basis_set_types.F
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!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!

2
src/aobasis/orbital_pointers.F
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!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!

2
src/aobasis/orbital_symbols.F
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!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!

2
src/aobasis/orbital_transformation_matrices.F
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!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!

2
src/aobasis/paw_basis_types.F
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!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!

2
src/aobasis/soft_basis_set.F
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!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!

2
src/aobasis/sto_ng.F
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!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!

2
src/arnoldi/arnoldi_api.F
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!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!

2
src/arnoldi/arnoldi_data_methods.F
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!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!

2
src/arnoldi/arnoldi_geev.F
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@ -1,6 +1,6 @@
!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!

2
src/arnoldi/arnoldi_methods.F
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@ -1,6 +1,6 @@
!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!

2
src/arnoldi/arnoldi_types.F
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@ -1,6 +1,6 @@
!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!

2
src/arnoldi/arnoldi_vector.F
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@ -1,6 +1,6 @@
!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!

2
src/atom.F
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@ -1,6 +1,6 @@
!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!

2
src/atom_admm_methods.F
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@ -1,6 +1,6 @@
!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!

2
src/atom_basis.F
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@ -1,6 +1,6 @@
!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!

2
src/atom_electronic_structure.F
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@ -1,6 +1,6 @@
!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!

2
src/atom_energy.F
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@ -1,6 +1,6 @@
!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!

2
src/atom_fit.F
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@ -1,6 +1,6 @@
!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!

2
src/atom_grb.F
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@ -1,6 +1,6 @@
!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!

2
src/atom_kind_orbitals.F
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@ -1,6 +1,6 @@
!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!

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