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kirk0830kirk0830
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support libxc
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‎source/module_hamilt_general/module_vdw/dftd3_xc_name.h‎

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/**
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* This file stores the mapping from XC names in LibXC format
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* to conventional names in DFTD3.
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*/
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#include <map>
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#include <string>
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#include <cassert>
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#include "module_base/formatter.h"
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#include <iostream>
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#include <regex>
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namespace DFTD3 {
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const std::map<std::string, std::string> xcname_libxc_xc_ = {
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{"XC_LDA_XC_TETER93", "teter93"},
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{"XC_LDA_XC_ZLP", "zlp"},
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{"XC_MGGA_XC_OTPSS_D", "otpss_d"},
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{"XC_GGA_XC_OPBE_D", "opbe_d"},
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{"XC_GGA_XC_OPWLYP_D", "opwlyp_d"},
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{"XC_GGA_XC_OBLYP_D", "oblyp_d"},
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{"XC_GGA_XC_HCTH_407P", "hcth_407p"},
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{"XC_GGA_XC_HCTH_P76", "hcth_p76"},
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{"XC_GGA_XC_HCTH_P14", "hcth_p14"},
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{"XC_GGA_XC_B97_GGA1", "b97_gga1"},
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{"XC_GGA_XC_KT2", "kt2"},
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{"XC_GGA_XC_TH1", "th1"},
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{"XC_GGA_XC_TH2", "th2"},
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{"XC_GGA_XC_TH3", "th3"},
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{"XC_GGA_XC_TH4", "th4"},
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{"XC_GGA_XC_HCTH_93", "hcth_93"},
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{"XC_GGA_XC_HCTH_120", "hcth_120"},
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{"XC_GGA_XC_HCTH_147", "hcth_147"},
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{"XC_GGA_XC_HCTH_407", "hcth_407"},
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{"XC_GGA_XC_EDF1", "edf1"},
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{"XC_GGA_XC_XLYP", "xlyp"},
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{"XC_GGA_XC_KT1", "kt1"},
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{"XC_GGA_XC_B97_D", "b97_d"},
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{"XC_GGA_XC_PBE1W", "pbe1w"},
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{"XC_GGA_XC_MPWLYP1W", "mpwlyp1w"},
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{"XC_GGA_XC_PBELYP1W", "pbelyp1w"},
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{"XC_HYB_LDA_XC_LDA0", "lda0"},
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{"XC_HYB_LDA_XC_CAM_LDA0", "cam_lda0"},
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{"XC_GGA_XC_NCAP", "ncap"},
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{"XC_GGA_XC_MOHLYP", "mohlyp"},
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{"XC_GGA_XC_MOHLYP2", "mohlyp2"},
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{"XC_GGA_XC_TH_FL", "th_fl"},
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{"XC_GGA_XC_TH_FC", "th_fc"},
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{"XC_GGA_XC_TH_FCFO", "th_fcfo"},
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{"XC_GGA_XC_TH_FCO", "th_fco"},
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{"XC_MGGA_XC_CC06", "cc06"},
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{"XC_MGGA_XC_TPSSLYP1W", "tpsslyp1w"},
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{"XC_MGGA_XC_B97M_V", "b97m_v"},
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{"XC_GGA_XC_VV10", "vv10"},
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{"XC_LDA_XC_KSDT", "ksdt"},
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{"XC_HYB_GGA_XC_B97_1P", "b97_1p"},
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{"XC_HYB_GGA_XC_PBE_MOL0", "pbe_mol0"},
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{"XC_HYB_GGA_XC_PBE_SOL0", "pbe_sol0"},
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{"XC_HYB_GGA_XC_PBEB0", "pbeb0"},
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{"XC_HYB_GGA_XC_PBE_MOLB0", "pbe_molb0"},
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{"XC_GGA_XC_BEEFVDW", "beefvdw"},
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{"XC_MGGA_XC_HLE17", "hle17"},
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{"XC_HYB_GGA_XC_PBE50", "pbe50"},
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{"XC_HYB_GGA_XC_HFLYP", "hflyp"},
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{"XC_HYB_GGA_XC_B3P86_NWCHEM", "b3p86_nwchem"},
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{"XC_LDA_XC_CORRKSDT", "corrksdt"},
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{"XC_HYB_GGA_XC_RELPBE0", "relpbe0"},
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{"XC_GGA_XC_B97_3C", "b97_3c"},
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{"XC_HYB_MGGA_XC_BR3P86", "br3p86"},
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{"XC_HYB_GGA_XC_CASE21", "case21"},
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{"XC_HYB_GGA_XC_PBE_2X", "pbe_2x"},
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{"XC_HYB_GGA_XC_PBE38", "pbe38"},
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{"XC_HYB_GGA_XC_B3LYP3", "b3lyp3"},
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{"XC_HYB_GGA_XC_CAM_O3LYP", "cam_o3lyp"},
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{"XC_HYB_MGGA_XC_TPSS0", "tpss0"},
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{"XC_HYB_MGGA_XC_B94_HYB", "b94_hyb"},
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{"XC_HYB_GGA_XC_WB97X_D3", "wb97x_d3"},
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{"XC_HYB_GGA_XC_LC_BLYP", "lc_blyp"},
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{"XC_HYB_GGA_XC_B3PW91", "b3pw91"},
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{"XC_HYB_GGA_XC_B3LYP", "b3lyp"},
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{"XC_HYB_GGA_XC_B3P86", "b3p86"},
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{"XC_HYB_GGA_XC_O3LYP", "o3lyp"},
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{"XC_HYB_GGA_XC_MPW1K", "mpw1k"},
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{"XC_HYB_GGA_XC_PBEH", "pbeh"},
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{"XC_HYB_GGA_XC_B97", "b97"},
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{"XC_HYB_GGA_XC_B97_1", "b97_1"},
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{"XC_HYB_GGA_XC_APF", "apf"},
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{"XC_HYB_GGA_XC_B97_2", "b97_2"},
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{"XC_HYB_GGA_XC_X3LYP", "x3lyp"},
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{"XC_HYB_GGA_XC_B1WC", "b1wc"},
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{"XC_HYB_GGA_XC_B97_K", "b97_k"},
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{"XC_HYB_GGA_XC_B97_3", "b97_3"},
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{"XC_HYB_GGA_XC_MPW3PW", "mpw3pw"},
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{"XC_HYB_GGA_XC_B1LYP", "b1lyp"},
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{"XC_HYB_GGA_XC_B1PW91", "b1pw91"},
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{"XC_HYB_GGA_XC_MPW1PW", "mpw1pw"},
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{"XC_HYB_GGA_XC_MPW3LYP", "mpw3lyp"},
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{"XC_HYB_GGA_XC_SB98_1A", "sb98_1a"},
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{"XC_HYB_GGA_XC_SB98_1B", "sb98_1b"},
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{"XC_HYB_GGA_XC_SB98_1C", "sb98_1c"},
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{"XC_HYB_GGA_XC_SB98_2A", "sb98_2a"},
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{"XC_HYB_GGA_XC_SB98_2B", "sb98_2b"},
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{"XC_HYB_GGA_XC_SB98_2C", "sb98_2c"},
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{"XC_HYB_GGA_XC_HSE03", "hse03"},
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{"XC_HYB_GGA_XC_HSE06", "hse06"},
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{"XC_HYB_GGA_XC_HJS_PBE", "hjs_pbe"},
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{"XC_HYB_GGA_XC_HJS_PBE_SOL", "hjs_pbe_sol"},
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{"XC_HYB_GGA_XC_HJS_B88", "hjs_b88"},
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{"XC_HYB_GGA_XC_HJS_B97X", "hjs_b97x"},
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{"XC_HYB_GGA_XC_CAM_B3LYP", "cam_b3lyp"},
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{"XC_HYB_GGA_XC_TUNED_CAM_B3LYP", "tuned_cam_b3lyp"},
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{"XC_HYB_GGA_XC_BHANDH", "bhandh"},
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{"XC_HYB_GGA_XC_BHANDHLYP", "bhandhlyp"},
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{"XC_HYB_GGA_XC_MB3LYP_RC04", "mb3lyp_rc04"},
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{"XC_HYB_MGGA_XC_B88B95", "b88b95"},
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{"XC_HYB_MGGA_XC_B86B95", "b86b95"},
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{"XC_HYB_MGGA_XC_PW86B95", "pw86b95"},
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{"XC_HYB_MGGA_XC_BB1K", "bb1k"},
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{"XC_HYB_MGGA_XC_MPW1B95", "mpw1b95"},
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{"XC_HYB_MGGA_XC_MPWB1K", "mpwb1k"},
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{"XC_HYB_MGGA_XC_X1B95", "x1b95"},
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{"XC_HYB_MGGA_XC_XB1K", "xb1k"},
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{"XC_HYB_MGGA_XC_PW6B95", "pw6b95"},
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{"XC_HYB_MGGA_XC_PWB6K", "pwb6k"},
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{"XC_HYB_GGA_XC_MPWLYP1M", "mpwlyp1m"},
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{"XC_HYB_GGA_XC_REVB3LYP", "revb3lyp"},
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{"XC_HYB_GGA_XC_CAMY_BLYP", "camy_blyp"},
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{"XC_HYB_GGA_XC_PBE0_13", "pbe0_13"},
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{"XC_HYB_MGGA_XC_TPSSH", "tpssh"},
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{"XC_HYB_MGGA_XC_REVTPSSH", "revtpssh"},
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{"XC_HYB_GGA_XC_B3LYPS", "b3lyps"},
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{"XC_HYB_GGA_XC_QTP17", "qtp17"},
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{"XC_HYB_GGA_XC_B3LYP_MCM1", "b3lyp_mcm1"},
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{"XC_HYB_GGA_XC_B3LYP_MCM2", "b3lyp_mcm2"},
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{"XC_HYB_GGA_XC_WB97", "wb97"},
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{"XC_HYB_GGA_XC_WB97X", "wb97x"},
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{"XC_HYB_GGA_XC_LRC_WPBEH", "lrc_wpbeh"},
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{"XC_HYB_GGA_XC_WB97X_V", "wb97x_v"},
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{"XC_HYB_GGA_XC_LCY_PBE", "lcy_pbe"},
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{"XC_HYB_GGA_XC_LCY_BLYP", "lcy_blyp"},
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{"XC_HYB_GGA_XC_LC_VV10", "lc_vv10"},
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{"XC_HYB_GGA_XC_CAMY_B3LYP", "camy_b3lyp"},
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{"XC_HYB_GGA_XC_WB97X_D", "wb97x_d"},
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{"XC_HYB_GGA_XC_HPBEINT", "hpbeint"},
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{"XC_HYB_GGA_XC_LRC_WPBE", "lrc_wpbe"},
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{"XC_HYB_GGA_XC_B3LYP5", "b3lyp5"},
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{"XC_HYB_GGA_XC_EDF2", "edf2"},
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{"XC_HYB_GGA_XC_CAP0", "cap0"},
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{"XC_HYB_GGA_XC_LC_WPBE", "lc_wpbe"},
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{"XC_HYB_GGA_XC_HSE12", "hse12"},
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{"XC_HYB_GGA_XC_HSE12S", "hse12s"},
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{"XC_HYB_GGA_XC_HSE_SOL", "hse_sol"},
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{"XC_HYB_GGA_XC_CAM_QTP_01", "cam_qtp_01"},
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{"XC_HYB_GGA_XC_MPW1LYP", "mpw1lyp"},
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{"XC_HYB_GGA_XC_MPW1PBE", "mpw1pbe"},
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{"XC_HYB_GGA_XC_KMLYP", "kmlyp"},
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{"XC_HYB_GGA_XC_LC_WPBE_WHS", "lc_wpbe_whs"},
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{"XC_HYB_GGA_XC_LC_WPBEH_WHS", "lc_wpbeh_whs"},
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{"XC_HYB_GGA_XC_LC_WPBE08_WHS", "lc_wpbe08_whs"},
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{"XC_HYB_GGA_XC_LC_WPBESOL_WHS", "lc_wpbesol_whs"},
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{"XC_HYB_GGA_XC_CAM_QTP_00", "cam_qtp_00"},
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{"XC_HYB_GGA_XC_CAM_QTP_02", "cam_qtp_02"},
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{"XC_HYB_GGA_XC_LC_QTP", "lc_qtp"},
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{"XC_HYB_GGA_XC_BLYP35", "blyp35"},
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{"XC_HYB_MGGA_XC_WB97M_V", "wb97m_v"},
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{"XC_LDA_XC_1D_EHWLRG_1", "1d_ehwlrg_1"},
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{"XC_LDA_XC_1D_EHWLRG_2", "1d_ehwlrg_2"},
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{"XC_LDA_XC_1D_EHWLRG_3", "1d_ehwlrg_3"},
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{"XC_GGA_XC_HLE16", "hle16"},
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{"XC_LDA_XC_LP_A", "lp_a"},
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{"XC_LDA_XC_LP_B", "lp_b"},
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{"XC_HYB_MGGA_XC_B0KCIS", "b0kcis"},
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{"XC_MGGA_XC_LP90", "lp90"},
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{"XC_HYB_MGGA_XC_MPW1KCIS", "mpw1kcis"},
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{"XC_HYB_MGGA_XC_MPWKCIS1K", "mpwkcis1k"},
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{"XC_HYB_MGGA_XC_PBE1KCIS", "pbe1kcis"},
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{"XC_HYB_MGGA_XC_TPSS1KCIS", "tpss1kcis"},
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{"XC_HYB_GGA_XC_B5050LYP", "b5050lyp"},
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{"XC_LDA_XC_GDSMFB", "gdsmfb"},
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{"XC_GGA_XC_KT3", "kt3"},
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{"XC_HYB_LDA_XC_BN05", "bn05"},
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{"XC_HYB_GGA_XC_LB07", "lb07"},
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{"XC_HYB_MGGA_XC_B98", "b98"},
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{"XC_LDA_XC_TIH", "tih"},
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{"XC_HYB_GGA_XC_APBE0", "apbe0"},
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{"XC_HYB_GGA_XC_HAPBE", "hapbe"},
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{"XC_HYB_GGA_XC_RCAM_B3LYP", "rcam_b3lyp"},
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{"XC_HYB_GGA_XC_WC04", "wc04"},
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{"XC_HYB_GGA_XC_WP04", "wp04"},
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{"XC_HYB_GGA_XC_CAMH_B3LYP", "camh_b3lyp"},
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{"XC_HYB_GGA_XC_WHPBE0", "whpbe0"},
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{"XC_HYB_GGA_XC_LC_BLYP_EA", "lc_blyp_ea"},
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{"XC_HYB_GGA_XC_LC_BOP", "lc_bop"},
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{"XC_HYB_GGA_XC_LC_PBEOP", "lc_pbeop"},
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{"XC_HYB_GGA_XC_LC_BLYPR", "lc_blypr"},
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{"XC_HYB_GGA_XC_MCAM_B3LYP", "mcam_b3lyp"},
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{"XC_MGGA_XC_VCML_RVV10", "vcml_rvv10"},
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{"XC_HYB_MGGA_XC_GAS22", "gas22"},
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{"XC_HYB_MGGA_XC_R2SCANH", "r2scanh"},
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{"XC_HYB_MGGA_XC_R2SCAN0", "r2scan0"},
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{"XC_HYB_MGGA_XC_R2SCAN50", "r2scan50"},
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{"XC_HYB_GGA_XC_CAM_PBEH", "cam_pbeh"},
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{"XC_HYB_GGA_XC_CAMY_PBEH", "camy_pbeh"},
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{"XC_HYB_MGGA_XC_EDMGGAH", "edmggah"},
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{"XC_HYB_MGGA_XC_LC_TMLYP", "lc_tmlyp"},
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};
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const std::map<std::string, std::string> xcname_libxc_xplusc_ = {
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{"XC_GGA_X_GAM+XC_GGA_C_GAM", "gam"},
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{"XC_GGA_X_HCTH_A+XC_GGA_C_HCTH_A", "hcth_a"},
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{"XC_HYB_MGGA_X_DLDF+XC_MGGA_C_DLDF", "dldf"},
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{"XC_GGA_X_Q2D+XC_GGA_C_Q2D", "q2d"},
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{"XC_GGA_X_PBE_MOL+XC_GGA_C_PBE_MOL", "pbe_mol"},
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{"XC_GGA_X_PBEINT+XC_GGA_C_PBEINT", "pbeint"},
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{"XC_HYB_GGA_X_N12_SX+XC_GGA_C_N12_SX", "n12_sx"},
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{"XC_GGA_X_N12+XC_GGA_C_N12", "n12"},
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{"XC_GGA_X_PBE+XC_GGA_C_PBE", "pbe"},
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{"XC_GGA_X_B88+XC_MGGA_C_B88", "b88"},
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{"XC_GGA_X_PW91+XC_GGA_C_PW91", "pw91"},
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{"XC_GGA_X_PBE_SOL+XC_GGA_C_PBE_SOL", "pbe_sol"},
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{"XC_GGA_X_AM05+XC_GGA_C_AM05", "am05"},
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{"XC_GGA_X_XPBE+XC_GGA_C_XPBE", "xpbe"},
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{"XC_GGA_X_RGE2+XC_GGA_C_RGE2", "rge2"},
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{"XC_GGA_X_SOGGA11+XC_GGA_C_SOGGA11", "sogga11"},
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{"XC_GGA_X_APBE+XC_GGA_C_APBE", "apbe"},
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{"XC_MGGA_X_TPSS+XC_MGGA_C_TPSS", "tpss"},
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{"XC_MGGA_X_M06_L+XC_MGGA_C_M06_L", "m06_l"},
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{"XC_HYB_MGGA_X_TAU_HCTH+XC_GGA_C_TAU_HCTH", "tau_hcth"},
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{"XC_MGGA_X_REVTPSS+XC_MGGA_C_REVTPSS", "revtpss"},
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{"XC_MGGA_X_PKZB+XC_MGGA_C_PKZB", "pkzb"},
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{"XC_MGGA_X_M11_L+XC_MGGA_C_M11_L", "m11_l"},
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{"XC_MGGA_X_MN12_L+XC_MGGA_C_MN12_L", "mn12_l"},
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{"XC_HYB_MGGA_X_MN12_SX+XC_MGGA_C_MN12_SX", "mn12_sx"},
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{"XC_MGGA_X_MN15_L+XC_MGGA_C_MN15_L", "mn15_l"},
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{"XC_MGGA_X_SCAN+XC_MGGA_C_SCAN", "scan"},
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{"XC_GGA_X_PBEFE+XC_GGA_C_PBEFE", "pbefe"},
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{"XC_HYB_MGGA_X_MN15+XC_MGGA_C_MN15", "mn15"},
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{"XC_HYB_MGGA_X_BMK+XC_GGA_C_BMK", "bmk"},
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{"XC_MGGA_X_REVM06_L+XC_MGGA_C_REVM06_L", "revm06_l"},
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{"XC_HYB_MGGA_X_M08_HX+XC_MGGA_C_M08_HX", "m08_hx"},
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{"XC_HYB_MGGA_X_M08_SO+XC_MGGA_C_M08_SO", "m08_so"},
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{"XC_HYB_MGGA_X_M11+XC_MGGA_C_M11", "m11"},
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{"XC_GGA_X_CHACHIYO+XC_GGA_C_CHACHIYO", "chachiyo"},
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{"XC_HYB_MGGA_X_REVM11+XC_MGGA_C_REVM11", "revm11"},
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{"XC_HYB_MGGA_X_REVM06+XC_MGGA_C_REVM06", "revm06"},
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{"XC_HYB_MGGA_X_M06_SX+XC_MGGA_C_M06_SX", "m06_sx"},
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{"XC_GGA_X_PBE_GAUSSIAN+XC_GGA_C_PBE_GAUSSIAN", "pbe_gaussian"},
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{"XC_HYB_GGA_X_SOGGA11_X+XC_GGA_C_SOGGA11_X", "sogga11_x"},
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{"XC_HYB_MGGA_X_M05+XC_MGGA_C_M05", "m05"},
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{"XC_HYB_MGGA_X_M05_2X+XC_MGGA_C_M05_2X", "m05_2x"},
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{"XC_HYB_MGGA_X_M06_HF+XC_MGGA_C_M06_HF", "m06_hf"},
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{"XC_HYB_MGGA_X_M06+XC_MGGA_C_M06", "m06"},
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{"XC_HYB_MGGA_X_M06_2X+XC_MGGA_C_M06_2X", "m06_2x"},
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{"XC_MGGA_X_RSCAN+XC_MGGA_C_RSCAN", "rscan"},
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{"XC_MGGA_X_R2SCAN+XC_MGGA_C_R2SCAN", "r2scan"},
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{"XC_GGA_X_SG4+XC_GGA_C_SG4", "sg4"},
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{"XC_MGGA_X_TM+XC_MGGA_C_TM", "tm"},
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{"XC_MGGA_X_REVSCAN+XC_MGGA_C_REVSCAN", "revscan"},
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{"XC_MGGA_X_REGTPSS+XC_GGA_C_REGTPSS", "regtpss"},
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{"XC_MGGA_X_R2SCAN01+XC_MGGA_C_R2SCAN01", "r2scan01"},
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{"XC_MGGA_X_RPPSCAN+XC_MGGA_C_RPPSCAN", "rppscan"},
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{"XC_MGGA_X_REVTM+XC_MGGA_C_REVTM", "revtm"},
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{"XC_MGGA_X_SCANL+XC_MGGA_C_SCANL", "scanl"},
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{"XC_MGGA_X_MGGAC+XC_GGA_C_MGGAC", "mggac"},
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{"XC_MGGA_X_R2SCANL+XC_MGGA_C_R2SCANL", "r2scanl"},
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{"XC_GGA_X_B88+XC_GGA_C_LYP", "blyp"},
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{"XC_GGA_X_B88+XC_GGA_C_P86", "bp86"},
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{"XC_GGA_X_PW91+XC_GGA_C_PW91", "pw91"},
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{"XC_GGA_X_PBE+XC_GGA_C_PBE", "pbe"},
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{"XC_GGA_X_PBE_SOL+XC_GGA_C_PBE_SOL", "pbesol"},
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{"XC_MGGA_X_PKZB+XC_MGGA_C_PKZB", "pkzb"},
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{"XC_MGGA_X_TPSS+XC_MGGA_C_TPSS", "tpss"},
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{"XC_MGGA_X_REVTPSS+XC_MGGA_C_REVTPSS", "revtpss"},
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{"XC_MGGA_X_SCAN+XC_MGGA_C_SCAN", "scan"},
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{"XC_GGA_X_SOGGA+XC_GGA_C_PBE", "sogga"},
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{"XC_MGGA_X_BLOC+XC_MGGA_C_TPSSLOC", "bloc"},
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{"XC_GGA_X_OPTX+XC_GGA_C_LYP", "olyp"},
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{"XC_GGA_X_RPBE+XC_GGA_C_PBE", "rpbe"},
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{"XC_GGA_X_B88+XC_GGA_C_PBE", "bpbe"},
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{"XC_GGA_X_MPW91+XC_GGA_C_PW91", "mpw91"},
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{"XC_MGGA_X_MS0+XC_GGA_C_REGTPSS", "ms0"},
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{"XC_MGGA_X_MS1+XC_GGA_C_REGTPSS", "ms1"},
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{"XC_MGGA_X_MS2+XC_GGA_C_REGTPSS", "ms2"},
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{"XC_HYB_MGGA_X_MS2H+XC_GGA_C_REGTPSS", "ms2h"},
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{"XC_MGGA_X_MVS+XC_GGA_C_REGTPSS", "mvs"},
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{"XC_HYB_MGGA_X_MVSH+XC_GGA_C_REGTPSS", "mvsh"},
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{"XC_GGA_X_SOGGA11+XC_GGA_C_SOGGA11", "sogga11"},
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{"XC_HYB_GGA_X_SOGGA11_X+XC_GGA_C_SOGGA11_X", "sogga11-x"},
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{"XC_HYB_MGGA_X_DLDF+XC_MGGA_C_DLDF", "dldf"},
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{"XC_GGA_X_GAM+XC_GGA_C_GAM", "gam"},
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{"XC_MGGA_X_M06_L+XC_MGGA_C_M06_L", "m06-l"},
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{"XC_MGGA_X_M11_L+XC_MGGA_C_M11_L", "m11-l"},
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{"XC_MGGA_X_MN12_L+XC_MGGA_C_MN12_L", "mn12-l"},
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{"XC_MGGA_X_MN15_L+XC_MGGA_C_MN15_L", "mn15-l"},
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{"XC_GGA_X_N12+XC_GGA_C_N12", "n12"},
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{"XC_HYB_GGA_X_N12_SX+XC_GGA_C_N12_SX", "n12-sx"},
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{"XC_HYB_MGGA_X_MN12_SX+XC_MGGA_C_MN12_SX", "mn12-sx"},
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{"XC_HYB_MGGA_X_MN15+XC_MGGA_C_MN15", "mn15"},
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{"XC_MGGA_X_MBEEF+XC_GGA_C_PBE_SOL", "mbeef"},
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{"XC_HYB_MGGA_X_SCAN0+XC_MGGA_C_SCAN", "scan0"},
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{"XC_GGA_X_PBE+XC_GGA_C_OP_PBE", "pbeop"},
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{"XC_GGA_X_B88+XC_GGA_C_OP_B88", "bop"}
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};
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void search_xcname_libxc_xplusc(const std::string& xcpattern, std::string& xname)
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{
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std::vector<std::string> xc_words = FmtCore::split(xcpattern, "+");
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assert(xc_words.size() == 2);
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std::vector<std::string> words = FmtCore::split(xc_words[0], "_");
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const std::string key = (words[2] == "X")? xcpattern: xc_words[1] + "+" + xc_words[0];
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if (xcname_libxc_xplusc_.find(key) != xcname_libxc_xplusc_.end()) {
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xname = xcname_libxc_xplusc_.at(key);
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} else {
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std::cout << " WARNING: DFT-D3 parameter for XC `" << key << "` not found, fall back to PBE-D3" << std::endl;
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xname = "pbe";
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}
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}
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void search_xcname_libxc_xc(const std::string& xcpattern, std::string& xname)
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{
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std::vector<std::string> words = FmtCore::split(xcpattern, "_");
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if (xcname_libxc_xc_.find(xcpattern) != xcname_libxc_xc_.end()) {
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xname = xcname_libxc_xc_.at(xcpattern);
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} else {
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std::cout << " WARNING: DFT-D3 parameter for XC `" << xcpattern << "` not found, fall back to PBE-D3" << std::endl;
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xname = "pbe";
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}
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}
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void search_xcname_libxc(const std::string& xcpattern, std::string& xname)
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{
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if (xcpattern.find("+") != std::string::npos) {
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search_xcname_libxc_xplusc(xcpattern, xname);
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} else {
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search_xcname_libxc_xc(xcpattern, xname);
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}
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}
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std::string search_xcname(const std::string& xcpattern)
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{
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std::string xcname = xcpattern;
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const std::regex pattern("XC_(LDA|GGA|MGGA|HYB|HYB_LDA|HYB_GGA|HYB_MGGA)_(X|C|XC|K)_(.*)");
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// as long as there is piece in xcpattern that can match, we can search for the corresponding name
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if (std::regex_match(xcpattern, pattern)) {
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search_xcname_libxc(xcpattern, xcname);
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}
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return xcname;
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}
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}

‎source/module_hamilt_general/module_vdw/dftd3.h‎ renamed to ‎source/module_hamilt_general/module_vdw/dftd3_xc_param.h‎

Lines changed: 28 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -1,3 +1,31 @@
1+
/**
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* This file stores XC dependent DFT-D3 parameters for Grimme-D3
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* dispersion correction.
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*
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* Supported forms:
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*
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* DFT-D3(0): zero-damping
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* DFT-D3(BJ): Becke-Johnson damping
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* DFT-D3M(0): zero-damping with modified damping function
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* DFT-D3M(BJ): Becke-Johnson damping with modified damping function
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*
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* Usage
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* -----
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* call function DFTD3::search(xc, method, param) to get the DFT-D3 parameters
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* for the given XC functional. The obtained param should be a std::vector<double>,
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* in which the first 9 elements are the DFT-D3 parameters:
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* 's6', 'sr6', 'a1', 's8', 'sr8', 'a2', 's9', 'alp', 'bet'
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*
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* Fall-back
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* ---------
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* If the DFT-D3 parameters are not found:
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*
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* DFT-D3M(BJ) -> DFT-D3(BJ) -> PBE-D3(BJ)
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* DFT-D3M(0) -> DFT-D3(0) -> PBE-D3(0)
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*
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* Please always look the warnning message to check the fall-back.
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*/
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#include <map>
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#include <string>
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#include <vector>

‎source/module_hamilt_general/module_vdw/test/CMakeLists.txt‎

Lines changed: 5 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -9,4 +9,9 @@ AddTest(
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TARGET vdwTest
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LIBS parameter ${math_libs} base device vdw
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SOURCES vdw_test.cpp
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)
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AddTest(
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TARGET dftd3_xc
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SOURCES dftd3_xc_test.cpp
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)

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