26#include "../base/base_uses.f90"
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155 title=
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156 "please cite web site and references for appropriate potential invoked", &
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175 title=
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"R. E. A. Goodall", &
1763 "W. Liang",
"A. K. Singh",
"S. Yao",
"J. Zhang", &
1764 "R. Wentzcovitch",
"J. Han",
"J. Liu",
"W. Jia",
"D. M. York", &
1765 "W. E",
"R. Car",
"L. Zhang",
"H. Wang"), &
1766 title=
"DeePMD-kit v2: A software package for deep potential models", &
1767 source=
"J. Chem. Phys.", volume=
"159", pages=
"054801", &
1768 year=2023, doi=
"10.1063/5.0155600")
1771 authors=
s2a(à
"R. Solc",
"M. Simberg",
"R. Meli", &
1772 "A. Invernizzi",
"A. Reverdell",
"J. Biddiscombe"), &
1773 title=
"DLA-Future: A Task-Based Linear Algebra Library "// &
1774 "Which Provides aGPU-Enabled Distributed Eigensolver", &
1775 source=
"Asynchronous Many-Task Systems and Applications (WAMTA2024)", &
1776 year=2024, doi=
"10.1007/978-3-031-61763-8_13")
1779 authors=
s2a(
"E. Caldeweyher",
"C. Bannwarth",
"S. Grimme"), &
1780 title=
"Extension of the D3 dispersion coefficient model", &
1781 source=
"J. Chem. Phys.", volume=
"147", pages=
"034112", &
1782 year=2017, doi=
"10.1063/1.4993215")
1785 authors=
s2a(
"E. Caldeweyher",
"S. Ehlert",
"A. Hansen",
"H. Neugebauer", &
1786 "S. Spicher",
"C. Bannwarth",
"S. Grimme"), &
1787 title=
"A generally applicable atomic-charge dependent London dispersion correction", &
1788 source=
"J. Chem. Phys.", volume=
"150", pages=
"154122", &
1789 year=2019, doi=
"10.1063/1.5090222")
1792 authors=
s2a(
"E. Caldeweyher",
"J. M. Mewes",
"S. Ehlert",
"S. Grimme"), &
1793 title=
"Extension and evaluation of the D4 London-dispersion model for periodic systems", &
1794 source=
"Phys. Chem. Chem. Phys.", volume=
"22", pages=
"8499-8512", &
1795 year=2020, doi=
"10.1039/d0cp00502a")
1798 authors=
s2a(
"D. L. Freeman"), &
1799 title=
"Coupled-cluster expansion applied to the electron gas: Inclusion of ring and exchange effects", &
1800 source=
"Phys. Rev. B", volume=
"15", pages=
"5512", &
1801 year=1977, doi=
"10.1103/PhysRevB.15.5512")
1804 authors=
s2a(
"A. Grueneis",
"M. Marsman",
"J. Harl", &
1805 "L. Schimka",
"G. Kresse"), &
1806 title=
"Making the random phase approximation to electronic correlation accurate", &
1807 source=
"J. Chem. Phys.", volume=
"131", pages=
"154115", &
1808 year=2009, doi=
"10.1063/1.3250347")
1811 authors=
s2a(
"F. Stein",
"J. Hutter"), &
1812 title=
"Double-hybrid density functionals for the condensed phase: "// &
1813 "Gradients, stress tensor, and auxiliary-density matrix method acceleration", &
1814 source=
"J. Chem. Phys.", volume=
"156", pages=
"024120", &
1815 year=2022, doi=
"10.1063/5.0082327")
1818 authors=
s2a(
"F. Stein",
"J. Hutter"), &
1819 title=
"Massively parallel implementation of gradients within the random phase approximation: "// &
1820 "Application to the polymorphs of benzene", &
1821 source=
"J. Chem. Phys.", volume=
"160", pages=
"024120", &
1822 year=2024, doi=
"10.1063/5.0180704")
1825 authors=
s2a(
"X. Blase",
"I. Duchemin",
"D. Jacquemin"), &
1826 title=
"The Bethe-Salpeter equation in chemistry: relations with TD-DFT, applications and challenges", &
1827 source=
"Chem. Soc. Rev.", volume=
"47", pages=
"1022-1043", &
1828 year=2018, doi=
"10.1039/c7cs00049a")
1831 authors=
s2a(
"X. Blase",
"I. Duchemin",
"D. Jacquemin",
"P. Loos"), &
1832 title=–
"The BetheSalpeter Equation Formalism: From Physics to Chemistry", &
1833 source=
"J. Phys. Chem. Lett", volume=
"11", pages=
"7371-7382", &
1834 year=2020, doi=
"10.1021/acs.jpclett.0c01875")
1837 authors=
s2a(
"F. Bruneval",
"S. M. Hamed",
"J. B. Neaton"), &
1838 title=
"A systematic benchmark of the ab initio Bethe-Salpeter equation approach for "// &
1839 "low-lying optical excitations of small organic molecules", &
1840 source=
"J. Chem. Phys.", volume=
"142", pages=
"244101", &
1841 year=2015, doi=
"10.1063/1.4922489")
1844 authors=
s2a(
"D. Golze",
"M. Dvorak",
"P. Rinke"), &
1845 title=
"The GW Compendium: A Practical Guide to Theoretical Photoemission Spectroscopy", &
1846 source=
"Front. Chem.", volume=
"7", pages=
"377", &
1847 year=2019, doi=
"10.3389/fchem.2019.00377")
1850 authors=
s2a(
"X. Gui",
"C. Holzer",
"W. Klopper"), &
1851 title=
"Accuracy Assessment of GW Starting Points for Calculating "// &
1852 "Molecular Excitation Energies Using the Bethe-Salpeter Formalism", &
1853 source=
"J. Chem. Theory Comput.", volume=
"14", pages=
"2127-2136", &
1854 year=2018, doi=
"10.1021/acs.jctc.8b00014")
1857 authors=
s2a(
"D. Jacquemin",
"I. Duchemin",
"X. Blase"), &
1858 title=
"Is the Bethe-Salpeter Formalism Accurate for Excitation Energies? "// &
1859 "Comparisons with TD-DFT, CASPT2, and EOM-CCSD", &
1860 source=
"J. Phys. Chem. Lett.", volume=
"8", pages=
"1524-1529", &
1861 year=2017, doi=
"10.1021/acs.jpclett.7b00381")
1864 authors=
s2a(
"C. Liu",
"J. Kloppenburg",
"Y. Yao",
"X. Ren",
"H. Appel", &
1865 "Y. Kanai",
"V. Blum"), &
1866 title=
"All-electron ab initio Bethe-Salpeter equation approach to "// &
1867 "neutral excitations in molecules with numeric atom-centered orbitals", &
1868 source=
"J. Chem. Phys.", volume=
"152", pages=
"044105", &
1869 year=2020, doi=
"10.1063/1.5123290")
1872 authors=
s2a(
"T. Sander",
"E. Maggio",
"G. Kresse"), &
1873 title=
"Beyond the Tamm-Dancoff approximation for extended systems using exact diagonalization", &
1874 source=
"Phys. Rev. B", volume=
"92", pages=
"045209", &
1875 year=2015, doi=
"10.1103/PhysRevB.92.045209")
1878 authors=
s2a(
"M. Schreiber",
"M. R. Silva-Junior",
"S. P. A. Sauer",
"W. Thiel"), &
1879 title=
"Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3", &
1880 source=
"J. Chem. Phys.", volume=
"128", pages=
"134110", &
1881 year=2008, doi=
"10.1063/1.2889385")
1884 authors=
s2a(
"M. J. van Setten",
"F. Caruso",
"S. Sharifzadeh",
"X. Ren",
"M. Scheffler", &
1885 "F. Liu",
"J. Lischner",
"L. Lin",
"J. R. Deslippe",
"S. G. Louie",
"C. Yang", &
1886 "F. Weigend",
"J. B. Neaton",
"F. Evers",
"P. Rinke"), &
1887 title=
"GW100: Benchmarking G0W0 for Molecular Systems", &
1888 source=
"J. Chem. Theory Comput.", volume=
"11", pages=
"5665-5687", &
1889 year=2015, doi=
"10.1021/acs.jctc.5b00453")
1892 authors=
s2a(
"W. Setyawan",
"S. Curtarolo"), &
1893 title=
"High-throughput electronic band structure calculations: Challenges and tools", &
1894 source=
"Comput. Mater. Sci.", volume=
"49", pages=
"299-312", &
1895 year=2010, doi=
"10.1016/j.commatsci.2010.05.010")
1898 authors=
s2a(
"C. Ahart",
"S. Chulkov",
"C. Cucinotta"), &
1899 title=
"Enabling Ab Initio Molecular Dynamics under Bias: The CP2K+SMEAGOL Interface "// &
1900 "for Integrating Density Functional Theory and Non-Equilibrium Green Functions", &
1901 source=
"J. Chem. Theory Comput.", volume=
"20", pages=
"6772-6780", &
1902 year=2024, doi=
"10.1021/acs.jctc.4c00371")
1905 authors=
s2a(
"I. Knysh",
"F. Lipparini",
"A. Blondel",
"I. Duchemin",
"X. Blase", &
1906 "P.-F. Loos",
"D. Jacquemin"), &
1907 title=
"Reference CC3 Excitation Energies for Organic Chromophores: "// &
1908 "Benchmarking TD-DFT, BSE/GW, and Wave Function Methods", &
1909 source=
"J. Chem. Theory Comput.", volume=
"20", pages=
"8152-8174", &
1910 year=2024, doi=
"10.1021/acs.jctc.4c00906")
1913 authors=
s2a(
"M. Schambeck",
"D. Golze",
"J. Wilhelm"), &
1914 title=
"Solving multipole challenges in the GW 100 benchmark enables precise low-scaling GW calculations", &
1915 source=
"Phys. Rev. B", volume=
"110", pages=
"125146", &
1916 year=2024, doi=
"10.1103/PhysRevB.110.125146")
1919 authors=
s2a(
"P. Pracht",
"E. Caldeweyher",
"S. Ehlert",
"S. Grimme"), &
1920 title=
"A Robust Non-Self-Consistent Tight-Binding Quantum Chemistry Method for large Molecules", &
1921 source=
"ChemRxiv", volume=
"", pages=
"", &
1922 year=2019, doi=
"10.26434/chemrxiv.8326202.v1")
1925 authors=
s2a(
"S. Mewes",
"F. Plasser",
"A. Krylov",
"A. Dreuw"), &
1926 title=
"Benchmarking Excited-State Calculations Using Exciton Properties", &
1927 source=
"J. Chem. Theory Comput.", volume=
"14", pages=
"710-725", &
1928 year=2018, doi=
"10.1021/acs.jctc.7b01145 ")
1931 authors=
s2a(
"B. Sertcan-Gokmen",
"J. Hutter",
"A. Hehn"), &
1932 title=
"Excited-State Forces with the Gaussian and Augmented Plane Wave Method "// &
1933 –
"for the TammDancoff Approximation of Time-Dependent Density Functional Theory", &
1934 source=
"J. Chem. Theory Comput.", volume=
"20", pages=
"8494-8504", &
1935 year=2024, doi=
"10.1021/acs.jctc.4c00614")
1938 authors=
s2a(
"R. Drautz"), &
1939 title=
"Atomic cluster expansion for accurate and transferable interatomic potentials", &
1940 source=
"Phys. Rev. B", volume=
"99", pages=
"014104", &
1941 year=2019, doi=
"10.1103/PhysRevB.99.014104")
1944 authors=
s2a(
"Y. Lysogorskiy",
"C. van der Ooord",
"A. Bochkarev",
"S. Menon", &
1945 "M. Rinaldi",
"T. Hammerschmidt",
"M. Mrovec",
"A. Thompson",
"G. Csanyi", &
1946 "C. Ortner",
"R. Drautz"), &
1947 title=
"Performant implementation of the atomic cluster expansion (PACE) and application to copper and silicon", &
1948 source=
"npj Comput. Mater.", volume=
"7", pages=
"97", &
1949 year=2021, doi=
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1952 authors=
s2a(
"A. Bochkarev",
"Y. Lysogorskiy",
"R. Drautz"), &
1953 title=
"Graph Atomic Cluster Expansion for semilocal interactions beyond equivariant message passing", &
1954 source=
"Phys. Rev. X", volume=
"14", pages=
"021036", &
1955 year=2024, doi=
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1958 authors=
s2a(
"V. Vaz da Cruz",
"S. Eckert",
"A. Fohlisch"), &
1959 title=
"TD-DFT simulations of K-edge resonant inelastic X-ray scattering within "// &
1960 "the restricted subspace approximation", &
1961 source=
"Phys. Chem. Chem. Phys.", volume=
"23", pages=
"1835-1848", &
1962 year=2021, doi=
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1965 authors=
s2a(
"Z. Chen",
"Y. Yang"), &
1966 title=
"Periodic Constrained Nuclear-Electronic Orbital Density Functional Theory for "// &
1967 "Nuclear Quantum Effects: Method Development and Application to Hydrogen Adsorption on Pt(111)", &
1968 source=
"J. Chem. Theory Comput.", volume=
"21", pages=
"7865-7877", &
1969 year=2025, doi=
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collects all references to literature in CP2K as new algorithms / method are included from literature...
integer, save, public vandevondele2005b
integer, save, public blase2018
integer, save, public blochl1995
integer, save, public rengaraj2020
integer, save, public tosi1964b
integer, save, public schuett2018
integer, save, public hunt2003
integer, save, public umari2002
integer, save, public guidon2010
integer, save, public vandevondele2003
integer, save, public cp2kqs2020
integer, save, public marques2012
integer, save, public bengtsson1999
integer, save, public scheiber2018
integer, save, public branduardi2007
integer, save, public goedecker1996
integer, save, public brehm2021
integer, save, public vandevondele2002
integer, save, public barducbus2008
integer, save, public lin2009
integer, save, public kunert2003
integer, save, public heinecke2016
integer, save, public iannuzzi2007
integer, save, public perdew1996
integer, save, public bernstein2012
integer, save, public stoychev2016
integer, save, public schonherr2014
integer, save, public yin2017
integer, save, public nose1984a
integer, save, public proynov2007
integer, save, public dion2004
integer, save, public stein2024
integer, save, public stewart2007
integer, save, public schran2020b
integer, save, public holmberg2017
integer, save, public drautz2019
integer, save, public golze2015
integer, save, public vandevondele2006
integer, save, public ceriotti2009
integer, save, public heyd2004
integer, save, public toukmaji1996
integer, save, public west2006
integer, save, public golze2017b
integer, save, public sander2015
integer, save, public wellendorff2012
integer, save, public caldeweyher2020
integer, save, public grimme2006
integer, save, public khaliullin2008
integer, save, public lysogorskiy2021
integer, save, public huang2011
integer, save, public putrino2000
subroutine, public add_all_references()
adds references that can later be cited / printed using the key
integer, save, public stein2022
integer, save, public kapil2016
integer, save, public weber2009
integer, save, public berghold2011
integer, save, public tersoff1988
integer, save, public becke1997
integer, save, public stengel2009
integer, save, public rappe1992
integer, save, public krack2002
integer, save, public e2002
integer, save, public vandevondele2005a
integer, save, public lehtola2018
integer, save, public perdew2008
integer, save, public caldeweyher2019
integer, save, public wilhelm2016b
integer, save, public caldeweyher2017
integer, save, public tuckerman1992
integer, save, public brehm2020
integer, save, public elber1987
integer, save, public rayson2009
integer, save, public heaton_burgess2007
integer, save, public delben2015
integer, save, public jonsson2000_1
integer, save, public mattiat2022
integer, save, public kuhne2007
integer, save, public papior2017
integer, save, public romanperez2009
integer, save, public golze2017a
integer, save, public grimme2017
integer, save, public zhao1994
integer, save, public schiffmann2015
integer, save, public togo2018
integer, save, public vosko1980
integer, save, public marek2014
integer, save, public goerigk2017
integer, save, public lippert1999
integer, save, public eriksen2020
integer, save, public monkhorst1976
integer, save, public bernstein2009
integer, save, public dewar1977
integer, save, public lass2018
integer, save, public elstner1998
integer, save, public kondov2007
integer, save, public avezac2005
integer, save, public vanvoorhis2015
integer, save, public quip_ref
integer, save, public repasky2002
integer, save, public weber2008
integer, save, public bussy2024
integer, save, public schran2020a
integer, save, public ceriotti2012
integer, save, public goedecker2004
integer, save, public heyd2006
integer, save, public dick1958
integer, save, public vandevondele2012
integer, save, public hu2007
integer, save, public behler2011
integer, save, public andreussi2012
integer, save, public foiles1986
integer, save, public lin2013
integer, save, public migliore2009
integer, save, public grimme2016
integer, save, public beckeroussel1989
integer, save, public martin2003
integer, save, public ditler2021
integer, save, public aguado2003
integer, save, public luber2014
integer, save, public solca2024
integer, save, public genovese2006
integer, save, public belleflamme2023
integer, save, public iannuzzi2006
integer, save, public iannuzzi2005
integer, save, public liu2020
integer, save, public devynck2012
integer, save, public ricci2003
integer, save, public henkelman1999
integer, save, public bussy2021a
integer, save, public jacquemin2017
integer, save, public wilhelm2016a
integer, save, public sebastiani2001
integer, save, public kikuchi2009
integer, save, public asgeirsson2017
integer, save, public guidon2008
integer, save, public rocha2006
integer, save, public lippert1997
integer, save, public holmberg2018
integer, save, public tozer1996
integer, save, public tosi1964a
integer, save, public khaliullin2007
integer, save, public vydrov2006
integer, save, public golze2019
integer, save, public fattebert2002
integer, save, public andermatt2016
integer, save, public vandevondele2007
integer, save, public jones2011
integer, save, public staub2019
integer, save, public zhu2016
integer, save, public knysh2024
integer, save, public merlot2014
integer, save, public jonsson1998
integer, save, public schambeck2024
integer, save, public bochkarev2024
integer, save, public thiel1992
integer, save, public shao2003
integer, save, public heyd2003
integer, save, public pracht2019
integer, save, public ceriotti2010
integer, save, public siepmann1995
integer, save, public wilhelm2018
integer, save, public ehrhardt1985
integer, save, public rybkin2016
integer, save, public putrino2002
integer, save, public laino2006
integer, save, public becke1988b
integer, save, public laino2008
integer, save, public perdew1981
integer, save, public knizia2013
integer, save, public borstnik2014
integer, save, public porezag1995
integer, save, public mewes2018
integer, save, public tao2003
integer, save, public shigeta2001
integer, save, public zeng2023
integer, save, public filippetti2000
integer, save, public setyawan2010
integer, save, public delben2013
integer, save, public kantorovich2008
integer, save, public delben2012
integer, save, public graml2024
integer, save, public stewart1982
integer, save, public chen2025
integer, save, public ren2013
integer, save, public guidon2009
integer, save, public golze2013
integer, save, public delben2015b
integer, save, public yamada2000
integer, save, public hartwigsen1998
integer, save, public vandencic2006
integer, save, public vazdacruz2021
integer, save, public grimme2013
integer, save, public bannwarth2019
integer, save, public souza2002
integer, save, public gui2018
integer, save, public schenter2008
integer, save, public henkelman2014
integer, save, public sertcan2024
integer, save, public frigo2005
integer, save, public laino2005
integer, save, public tran2013
integer, save, public mavros2015
integer, save, public jonsson2000_2
integer, save, public limpanuparb2011
integer, save, public ortiz1994
integer, save, public byrd1995
integer, save, public barca2018
integer, save, public wilhelm2017
integer, save, public gilbert2008
integer, save, public schreiber2008
integer, save, public lu2004
integer, save, public cohen2000
integer, save, public genovese2007
integer, save, public essmann1995
integer, save, public schuett2016
integer, save, public dudarev1997
integer, save, public ren2011
integer, save, public bussy2023
integer, save, public bruneval2015
integer, save, public vansetten2015
integer, save, public niklasson2014
integer, save, public lee1988
integer, save, public heinzmann1976
integer, save, public brelaz1979
integer, save, public darden1993
integer, save, public wales2004
integer, save, public batzner2022
integer, save, public krack2000
integer, save, public nose1984b
integer, save, public ewald1921
integer, save, public grimme2011
integer, save, public martyna1999
integer, save, public walewski2014
integer, save, public mattiat2019
integer, save, public futera2017
integer, save, public wilhelm2021
integer, save, public gruneis2009
integer, save, public richters2018
integer, save, public mitchell1993
integer, save, public bailey2006
integer, save, public minary2003
integer, save, public thomas2015
integer, save, public dewar1985
integer, save, public kantorovich2008a
integer, save, public rogers2002
integer, save, public khaliullin2013
integer, save, public kruse2012
integer, save, public banihashemian2016
integer, save, public grimme2010
integer, save, public freeman1977
integer, save, public musaelian2023
integer, save, public bussi2007
integer, save, public brieuc2016
integer, save, public evans1983
integer, save, public sabatini2013
integer, save, public bates2013
integer, save, public niklasson2003
integer, save, public stewart1989
integer, save, public macdonald1978
integer, save, public campana2009
integer, save, public becke1988
integer, save, public ceriotti2014
integer, save, public blase2020
integer, save, public seifert1996
integer, save, public zhang1998
integer, save, public ditler2022
integer, save, public ceriotti2009b
integer, save, public zhechkov2005
integer, save, public bruck2014
integer, save, public brehm2018
integer, save, public hutter2014
integer, save, public krack2005
integer, save, public behler2007
integer, save, public clabaut2021
integer, save, public rycroft2009
integer, save, public kolafa2004
integer, save, public bussy2021b
integer, save, public wang2018
integer, save, public clabaut2020
integer, save, public ahart2024
integer, save, public dudarev1998
provides a uniform framework to add references to CP2K cite and output these
subroutine, public add_reference(key, authors, title, source, volume, pages, year, doi)
add a reference to the bibliography
subroutine, public cite_reference(key)
marks a given reference as cited.
Utilities for string manipulations.