- Generated by
1.9.8
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occ
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#include <functional.h>
Classes | |
| struct | Params |
| struct | Result |
Public Types | |
| enum | Identifier { lda_x = XC_LDA_X , lda_c_wigner = XC_LDA_C_WIGNER , lda_c_rpa = XC_LDA_C_RPA , lda_c_hl = XC_LDA_C_HL , lda_c_gl = XC_LDA_C_GL , lda_c_xalpha = XC_LDA_C_XALPHA , lda_c_vwn = XC_LDA_C_VWN , lda_c_vwn_rpa = XC_LDA_C_VWN_RPA , lda_c_pz = XC_LDA_C_PZ , lda_c_pz_mod = XC_LDA_C_PZ_MOD , lda_c_ob_pz = XC_LDA_C_OB_PZ , lda_c_pw = XC_LDA_C_PW , lda_c_pw_mod = XC_LDA_C_PW_MOD , lda_c_ob_pw = XC_LDA_C_OB_PW , lda_c_2d_amgb = XC_LDA_C_2D_AMGB , lda_c_2d_prm = XC_LDA_C_2D_PRM , lda_c_vbh = XC_LDA_C_vBH , lda_c_1d_csc = XC_LDA_C_1D_CSC , lda_x_2d = XC_LDA_X_2D , lda_xc_teter93 = XC_LDA_XC_TETER93 , lda_x_1d = XC_LDA_X_1D , lda_c_ml1 = XC_LDA_C_ML1 , lda_c_ml2 = XC_LDA_C_ML2 , lda_c_gombas = XC_LDA_C_GOMBAS , lda_c_pw_rpa = XC_LDA_C_PW_RPA , lda_c_1d_loos = XC_LDA_C_1D_LOOS , lda_c_rc04 = XC_LDA_C_RC04 , lda_c_vwn_1 = XC_LDA_C_VWN_1 , lda_c_vwn_2 = XC_LDA_C_VWN_2 , lda_c_vwn_3 = XC_LDA_C_VWN_3 , lda_c_vwn_4 = XC_LDA_C_VWN_4 , lda_xc_zlp = XC_LDA_XC_ZLP , lda_k_tf = XC_LDA_K_TF , lda_k_lp = XC_LDA_K_LP , lda_xc_ksdt = XC_LDA_XC_KSDT , gga_x_gam = XC_GGA_X_GAM , gga_c_gam = XC_GGA_C_GAM , gga_x_hcth_a = XC_GGA_X_HCTH_A , gga_x_ev93 = XC_GGA_X_EV93 , gga_x_bgcp = XC_GGA_X_BGCP , gga_c_bgcp = XC_GGA_C_BGCP , gga_x_lambda_oc2_n = XC_GGA_X_LAMBDA_OC2_N , gga_x_b86_r = XC_GGA_X_B86_R , gga_x_lambda_ch_n = XC_GGA_X_LAMBDA_CH_N , gga_x_lambda_lo_n = XC_GGA_X_LAMBDA_LO_N , gga_x_hjs_b88_v2 = XC_GGA_X_HJS_B88_V2 , gga_c_q2d = XC_GGA_C_Q2D , gga_x_q2d = XC_GGA_X_Q2D , gga_x_pbe_mol = XC_GGA_X_PBE_MOL , gga_k_tfvw = XC_GGA_K_TFVW , gga_k_revapbeint = XC_GGA_K_REVAPBEINT , gga_k_apbeint = XC_GGA_K_APBEINT , gga_k_revapbe = XC_GGA_K_REVAPBE , gga_x_ak13 = XC_GGA_X_AK13 , gga_k_meyer = XC_GGA_K_MEYER , gga_x_lv_rpw86 = XC_GGA_X_LV_RPW86 , gga_x_pbe_tca = XC_GGA_X_PBE_TCA , gga_x_pbeint = XC_GGA_X_PBEINT , gga_c_zpbeint = XC_GGA_C_ZPBEINT , gga_c_pbeint = XC_GGA_C_PBEINT , gga_c_zpbesol = XC_GGA_C_ZPBESOL , gga_xc_opbe_d = XC_GGA_XC_OPBE_D , gga_xc_opwlyp_d = XC_GGA_XC_OPWLYP_D , gga_xc_oblyp_d = XC_GGA_XC_OBLYP_D , gga_x_vmt84_ge = XC_GGA_X_VMT84_GE , gga_x_vmt84_pbe = XC_GGA_X_VMT84_PBE , gga_x_vmt_ge = XC_GGA_X_VMT_GE , gga_x_vmt_pbe = XC_GGA_X_VMT_PBE , gga_c_n12_sx = XC_GGA_C_N12_SX , gga_c_n12 = XC_GGA_C_N12 , gga_x_n12 = XC_GGA_X_N12 , gga_c_regtpss = XC_GGA_C_REGTPSS , gga_c_op_xalpha = XC_GGA_C_OP_XALPHA , gga_c_op_g96 = XC_GGA_C_OP_G96 , gga_c_op_pbe = XC_GGA_C_OP_PBE , gga_c_op_b88 = XC_GGA_C_OP_B88 , gga_c_ft97 = XC_GGA_C_FT97 , gga_c_spbe = XC_GGA_C_SPBE , gga_x_ssb_sw = XC_GGA_X_SSB_SW , gga_x_ssb = XC_GGA_X_SSB , gga_x_ssb_d = XC_GGA_X_SSB_D , gga_xc_hcth_407p = XC_GGA_XC_HCTH_407P , gga_xc_hcth_p76 = XC_GGA_XC_HCTH_P76 , gga_xc_hcth_p14 = XC_GGA_XC_HCTH_P14 , gga_xc_b97_gga1 = XC_GGA_XC_B97_GGA1 , gga_c_hcth_a = XC_GGA_C_HCTH_A , gga_x_bpccac = XC_GGA_X_BPCCAC , gga_c_revtca = XC_GGA_C_REVTCA , gga_c_tca = XC_GGA_C_TCA , gga_x_pbe = XC_GGA_X_PBE , gga_x_pbe_r = XC_GGA_X_PBE_R , gga_x_b86 = XC_GGA_X_B86 , gga_x_herman = XC_GGA_X_HERMAN , gga_x_b86_mgc = XC_GGA_X_B86_MGC , gga_x_b88 = XC_GGA_X_B88 , gga_x_g96 = XC_GGA_X_G96 , gga_x_pw86 = XC_GGA_X_PW86 , gga_x_pw91 = XC_GGA_X_PW91 , gga_x_optx = XC_GGA_X_OPTX , gga_x_dk87_r1 = XC_GGA_X_DK87_R1 , gga_x_dk87_r2 = XC_GGA_X_DK87_R2 , gga_x_lg93 = XC_GGA_X_LG93 , gga_x_ft97_a = XC_GGA_X_FT97_A , gga_x_ft97_b = XC_GGA_X_FT97_B , gga_x_pbe_sol = XC_GGA_X_PBE_SOL , gga_x_rpbe = XC_GGA_X_RPBE , gga_x_wc = XC_GGA_X_WC , gga_x_mpw91 = XC_GGA_X_MPW91 , gga_x_am05 = XC_GGA_X_AM05 , gga_x_pbea = XC_GGA_X_PBEA , gga_x_mpbe = XC_GGA_X_MPBE , gga_x_xpbe = XC_GGA_X_XPBE , gga_x_2d_b86_mgc = XC_GGA_X_2D_B86_MGC , gga_x_bayesian = XC_GGA_X_BAYESIAN , gga_x_pbe_jsjr = XC_GGA_X_PBE_JSJR , gga_x_2d_b88 = XC_GGA_X_2D_B88 , gga_x_2d_b86 = XC_GGA_X_2D_B86 , gga_x_2d_pbe = XC_GGA_X_2D_PBE , gga_c_pbe = XC_GGA_C_PBE , gga_c_lyp = XC_GGA_C_LYP , gga_c_p86 = XC_GGA_C_P86 , gga_c_pbe_sol = XC_GGA_C_PBE_SOL , gga_c_pw91 = XC_GGA_C_PW91 , gga_c_am05 = XC_GGA_C_AM05 , gga_c_xpbe = XC_GGA_C_XPBE , gga_c_lm = XC_GGA_C_LM , gga_c_pbe_jrgx = XC_GGA_C_PBE_JRGX , gga_x_optb88_vdw = XC_GGA_X_OPTB88_VDW , gga_x_pbek1_vdw = XC_GGA_X_PBEK1_VDW , gga_x_optpbe_vdw = XC_GGA_X_OPTPBE_VDW , gga_x_rge2 = XC_GGA_X_RGE2 , gga_c_rge2 = XC_GGA_C_RGE2 , gga_x_rpw86 = XC_GGA_X_RPW86 , gga_x_kt1 = XC_GGA_X_KT1 , gga_xc_kt2 = XC_GGA_XC_KT2 , gga_c_wl = XC_GGA_C_WL , gga_c_wi = XC_GGA_C_WI , gga_x_mb88 = XC_GGA_X_MB88 , gga_x_sogga = XC_GGA_X_SOGGA , gga_x_sogga11 = XC_GGA_X_SOGGA11 , gga_c_sogga11 = XC_GGA_C_SOGGA11 , gga_c_wi0 = XC_GGA_C_WI0 , gga_xc_th1 = XC_GGA_XC_TH1 , gga_xc_th2 = XC_GGA_XC_TH2 , gga_xc_th3 = XC_GGA_XC_TH3 , gga_xc_th4 = XC_GGA_XC_TH4 , gga_x_c09x = XC_GGA_X_C09X , gga_c_sogga11_x = XC_GGA_C_SOGGA11_X , gga_x_lb = XC_GGA_X_LB , gga_xc_hcth_93 = XC_GGA_XC_HCTH_93 , gga_xc_hcth_120 = XC_GGA_XC_HCTH_120 , gga_xc_hcth_147 = XC_GGA_XC_HCTH_147 , gga_xc_hcth_407 = XC_GGA_XC_HCTH_407 , gga_xc_edf1 = XC_GGA_XC_EDF1 , gga_xc_xlyp = XC_GGA_XC_XLYP , gga_xc_b97_d = XC_GGA_XC_B97_D , gga_xc_pbe1w = XC_GGA_XC_PBE1W , gga_xc_mpwlyp1w = XC_GGA_XC_MPWLYP1W , gga_xc_pbelyp1w = XC_GGA_XC_PBELYP1W , gga_x_lbm = XC_GGA_X_LBM , gga_x_ol2 = XC_GGA_X_OL2 , gga_x_apbe = XC_GGA_X_APBE , gga_k_apbe = XC_GGA_K_APBE , gga_c_apbe = XC_GGA_C_APBE , gga_k_tw1 = XC_GGA_K_TW1 , gga_k_tw2 = XC_GGA_K_TW2 , gga_k_tw3 = XC_GGA_K_TW3 , gga_k_tw4 = XC_GGA_K_TW4 , gga_x_htbs = XC_GGA_X_HTBS , gga_x_airy = XC_GGA_X_AIRY , gga_x_lag = XC_GGA_X_LAG , gga_xc_mohlyp = XC_GGA_XC_MOHLYP , gga_xc_mohlyp2 = XC_GGA_XC_MOHLYP2 , gga_xc_th_fl = XC_GGA_XC_TH_FL , gga_xc_th_fc = XC_GGA_XC_TH_FC , gga_xc_th_fcfo = XC_GGA_XC_TH_FCFO , gga_xc_th_fco = XC_GGA_XC_TH_FCO , gga_c_optc = XC_GGA_C_OPTC , gga_c_pbeloc = XC_GGA_C_PBELOC , gga_xc_vv10 = XC_GGA_XC_VV10 , gga_c_pbefe = XC_GGA_C_PBEFE , gga_c_op_pw91 = XC_GGA_C_OP_PW91 , gga_x_pbefe = XC_GGA_X_PBEFE , gga_x_cap = XC_GGA_X_CAP , gga_k_vw = XC_GGA_K_VW , gga_k_ge2 = XC_GGA_K_GE2 , gga_k_golden = XC_GGA_K_GOLDEN , gga_k_yt65 = XC_GGA_K_YT65 , gga_k_baltin = XC_GGA_K_BALTIN , gga_k_lieb = XC_GGA_K_LIEB , gga_k_absp1 = XC_GGA_K_ABSP1 , gga_k_absp2 = XC_GGA_K_ABSP2 , gga_k_gr = XC_GGA_K_GR , gga_k_ludena = XC_GGA_K_LUDENA , gga_k_gp85 = XC_GGA_K_GP85 , gga_k_pearson = XC_GGA_K_PEARSON , gga_k_ol1 = XC_GGA_K_OL1 , gga_k_ol2 = XC_GGA_K_OL2 , gga_k_fr_b88 = XC_GGA_K_FR_B88 , gga_k_fr_pw86 = XC_GGA_K_FR_PW86 , gga_k_dk = XC_GGA_K_DK , gga_k_perdew = XC_GGA_K_PERDEW , gga_k_vsk = XC_GGA_K_VSK , gga_k_vjks = XC_GGA_K_VJKS , gga_k_ernzerhof = XC_GGA_K_ERNZERHOF , gga_k_lc94 = XC_GGA_K_LC94 , gga_k_llp = XC_GGA_K_LLP , gga_k_thakkar = XC_GGA_K_THAKKAR , gga_x_wpbeh = XC_GGA_X_WPBEH , gga_x_hjs_pbe = XC_GGA_X_HJS_PBE , gga_x_hjs_pbe_sol = XC_GGA_X_HJS_PBE_SOL , gga_x_hjs_b88 = XC_GGA_X_HJS_B88 , gga_x_hjs_b97x = XC_GGA_X_HJS_B97X , gga_x_ityh = XC_GGA_X_ITYH , gga_x_sfat = XC_GGA_X_SFAT , hyb_gga_x_n12_sx = XC_HYB_GGA_X_N12_SX , hyb_gga_xc_b97_1p = XC_HYB_GGA_XC_B97_1p , hyb_gga_xc_b3pw91 = XC_HYB_GGA_XC_B3PW91 , hyb_gga_xc_b3lyp = XC_HYB_GGA_XC_B3LYP , hyb_gga_xc_b3p86 = XC_HYB_GGA_XC_B3P86 , hyb_gga_xc_o3lyp = XC_HYB_GGA_XC_O3LYP , hyb_gga_xc_mpw1k = XC_HYB_GGA_XC_mPW1K , hyb_gga_xc_pbeh = XC_HYB_GGA_XC_PBEH , hyb_gga_xc_b97 = XC_HYB_GGA_XC_B97 , hyb_gga_xc_b97_1 = XC_HYB_GGA_XC_B97_1 , hyb_gga_xc_b97_2 = XC_HYB_GGA_XC_B97_2 , hyb_gga_xc_x3lyp = XC_HYB_GGA_XC_X3LYP , hyb_gga_xc_b1wc = XC_HYB_GGA_XC_B1WC , hyb_gga_xc_b97_k = XC_HYB_GGA_XC_B97_K , hyb_gga_xc_b97_3 = XC_HYB_GGA_XC_B97_3 , hyb_gga_xc_mpw3pw = XC_HYB_GGA_XC_MPW3PW , hyb_gga_xc_b1lyp = XC_HYB_GGA_XC_B1LYP , hyb_gga_xc_b1pw91 = XC_HYB_GGA_XC_B1PW91 , hyb_gga_xc_mpw1pw = XC_HYB_GGA_XC_mPW1PW , hyb_gga_xc_mpw3lyp = XC_HYB_GGA_XC_MPW3LYP , hyb_gga_xc_sb98_1a = XC_HYB_GGA_XC_SB98_1a , hyb_gga_xc_sb98_1b = XC_HYB_GGA_XC_SB98_1b , hyb_gga_xc_sb98_1c = XC_HYB_GGA_XC_SB98_1c , hyb_gga_xc_sb98_2a = XC_HYB_GGA_XC_SB98_2a , hyb_gga_xc_sb98_2b = XC_HYB_GGA_XC_SB98_2b , hyb_gga_xc_sb98_2c = XC_HYB_GGA_XC_SB98_2c , hyb_gga_x_sogga11_x = XC_HYB_GGA_X_SOGGA11_X , hyb_gga_xc_hse03 = XC_HYB_GGA_XC_HSE03 , hyb_gga_xc_hse06 = XC_HYB_GGA_XC_HSE06 , hyb_gga_xc_hjs_pbe = XC_HYB_GGA_XC_HJS_PBE , hyb_gga_xc_hjs_pbe_sol = XC_HYB_GGA_XC_HJS_PBE_SOL , hyb_gga_xc_hjs_b88 = XC_HYB_GGA_XC_HJS_B88 , hyb_gga_xc_hjs_b97x = XC_HYB_GGA_XC_HJS_B97X , hyb_gga_xc_cam_b3lyp = XC_HYB_GGA_XC_CAM_B3LYP , hyb_gga_xc_tuned_cam_b3lyp = XC_HYB_GGA_XC_TUNED_CAM_B3LYP , hyb_gga_xc_bhandh = XC_HYB_GGA_XC_BHANDH , hyb_gga_xc_bhandhlyp = XC_HYB_GGA_XC_BHANDHLYP , hyb_gga_xc_mb3lyp_rc04 = XC_HYB_GGA_XC_MB3LYP_RC04 , hyb_gga_xc_mpwlyp1m = XC_HYB_GGA_XC_MPWLYP1M , hyb_gga_xc_revb3lyp = XC_HYB_GGA_XC_REVB3LYP , hyb_gga_xc_camy_blyp = XC_HYB_GGA_XC_CAMY_BLYP , hyb_gga_xc_pbe0_13 = XC_HYB_GGA_XC_PBE0_13 , hyb_gga_xc_b3lyps = XC_HYB_GGA_XC_B3LYPs , hyb_gga_xc_wb97 = XC_HYB_GGA_XC_WB97 , hyb_gga_xc_wb97x = XC_HYB_GGA_XC_WB97X , hyb_gga_xc_lrc_wpbeh = XC_HYB_GGA_XC_LRC_WPBEH , hyb_gga_xc_wb97x_v = XC_HYB_GGA_XC_WB97X_V , hyb_gga_xc_lcy_pbe = XC_HYB_GGA_XC_LCY_PBE , hyb_gga_xc_lcy_blyp = XC_HYB_GGA_XC_LCY_BLYP , hyb_gga_xc_lc_vv10 = XC_HYB_GGA_XC_LC_VV10 , hyb_gga_xc_camy_b3lyp = XC_HYB_GGA_XC_CAMY_B3LYP , hyb_gga_xc_wb97x_d = XC_HYB_GGA_XC_WB97X_D , hyb_gga_xc_hpbeint = XC_HYB_GGA_XC_HPBEINT , hyb_gga_xc_lrc_wpbe = XC_HYB_GGA_XC_LRC_WPBE , hyb_gga_xc_b3lyp5 = XC_HYB_GGA_XC_B3LYP5 , hyb_gga_xc_edf2 = XC_HYB_GGA_XC_EDF2 , hyb_gga_xc_cap0 = XC_HYB_GGA_XC_CAP0 , mgga_c_dldf = XC_MGGA_C_DLDF , mgga_xc_zlp = XC_MGGA_XC_ZLP , mgga_xc_otpss_d = XC_MGGA_XC_OTPSS_D , mgga_c_cs = XC_MGGA_C_CS , mgga_c_mn12_sx = XC_MGGA_C_MN12_SX , mgga_c_mn12_l = XC_MGGA_C_MN12_L , mgga_c_m11_l = XC_MGGA_C_M11_L , mgga_c_m11 = XC_MGGA_C_M11 , mgga_c_m08_so = XC_MGGA_C_M08_SO , mgga_c_m08_hx = XC_MGGA_C_M08_HX , mgga_x_lta = XC_MGGA_X_LTA , mgga_x_tpss = XC_MGGA_X_TPSS , mgga_x_m06_l = XC_MGGA_X_M06_L , mgga_x_gvt4 = XC_MGGA_X_GVT4 , mgga_x_tau_hcth = XC_MGGA_X_TAU_HCTH , mgga_x_br89 = XC_MGGA_X_BR89 , mgga_x_bj06 = XC_MGGA_X_BJ06 , mgga_x_tb09 = XC_MGGA_X_TB09 , mgga_x_rpp09 = XC_MGGA_X_RPP09 , mgga_x_2d_prhg07 = XC_MGGA_X_2D_PRHG07 , mgga_x_2d_prhg07_prp10 = XC_MGGA_X_2D_PRHG07_PRP10 , mgga_x_revtpss = XC_MGGA_X_REVTPSS , mgga_x_pkzb = XC_MGGA_X_PKZB , mgga_x_m05 = XC_MGGA_X_M05 , mgga_x_m05_2x = XC_MGGA_X_M05_2X , mgga_x_m06_hf = XC_MGGA_X_M06_HF , mgga_x_m06 = XC_MGGA_X_M06 , hyb_mgga_x_m06_2x = XC_HYB_MGGA_X_M06_2X , mgga_x_m08_hx = XC_MGGA_X_M08_HX , mgga_x_m08_so = XC_MGGA_X_M08_SO , mgga_x_ms0 = XC_MGGA_X_MS0 , mgga_x_ms1 = XC_MGGA_X_MS1 , mgga_x_ms2 = XC_MGGA_X_MS2 , mgga_x_m11 = XC_MGGA_X_M11 , mgga_x_m11_l = XC_MGGA_X_M11_L , mgga_x_mn12_l = XC_MGGA_X_MN12_L , mgga_c_cc06 = XC_MGGA_C_CC06 , mgga_x_mk00 = XC_MGGA_X_MK00 , mgga_c_tpss = XC_MGGA_C_TPSS , mgga_c_vsxc = XC_MGGA_C_VSXC , mgga_c_m06_l = XC_MGGA_C_M06_L , mgga_c_m06_hf = XC_MGGA_C_M06_HF , mgga_c_m06 = XC_MGGA_C_M06 , mgga_c_m06_2x = XC_MGGA_C_M06_2X , mgga_c_m05 = XC_MGGA_C_M05 , mgga_c_m05_2x = XC_MGGA_C_M05_2X , mgga_c_pkzb = XC_MGGA_C_PKZB , mgga_c_bc95 = XC_MGGA_C_BC95 , mgga_c_revtpss = XC_MGGA_C_REVTPSS , mgga_xc_tpsslyp1w = XC_MGGA_XC_TPSSLYP1W , mgga_x_mk00b = XC_MGGA_X_MK00B , mgga_x_bloc = XC_MGGA_X_BLOC , mgga_x_modtpss = XC_MGGA_X_MODTPSS , mgga_c_tpssloc = XC_MGGA_C_TPSSLOC , mgga_x_mbeef = XC_MGGA_X_MBEEF , mgga_x_mbeefvdw = XC_MGGA_X_MBEEFVDW , mgga_xc_b97m_v = XC_MGGA_XC_B97M_V , mgga_x_mvs = XC_MGGA_X_MVS , mgga_x_mn15_l = XC_MGGA_X_MN15_L , mgga_c_mn15_l = XC_MGGA_C_MN15_L , mgga_x_scan = XC_MGGA_X_SCAN , mgga_c_scan = XC_MGGA_C_SCAN , mgga_c_mn15 = XC_MGGA_C_MN15 , mgga_x_r2scan = XC_MGGA_X_R2SCAN , mgga_c_r2scan = XC_MGGA_C_R2SCAN , hyb_mgga_x_dldf = XC_HYB_MGGA_X_DLDF , hyb_mgga_x_ms2h = XC_HYB_MGGA_X_MS2H , hyb_mgga_x_mn12_sx = XC_HYB_MGGA_X_MN12_SX , hyb_mgga_x_scan0 = XC_HYB_MGGA_X_SCAN0 , hyb_mgga_x_mn15 = XC_HYB_MGGA_X_MN15 , hyb_mgga_xc_b88b95 = XC_HYB_MGGA_XC_B88B95 , hyb_mgga_xc_b86b95 = XC_HYB_MGGA_XC_B86B95 , hyb_mgga_xc_pw86b95 = XC_HYB_MGGA_XC_PW86B95 , hyb_mgga_xc_bb1k = XC_HYB_MGGA_XC_BB1K , hyb_mgga_xc_mpw1b95 = XC_HYB_MGGA_XC_MPW1B95 , hyb_mgga_xc_mpwb1k = XC_HYB_MGGA_XC_MPWB1K , hyb_mgga_xc_x1b95 = XC_HYB_MGGA_XC_X1B95 , hyb_mgga_xc_xb1k = XC_HYB_MGGA_XC_XB1K , hyb_mgga_xc_pw6b95 = XC_HYB_MGGA_XC_PW6B95 , hyb_mgga_xc_pwb6k = XC_HYB_MGGA_XC_PWB6K , hyb_mgga_xc_tpssh = XC_HYB_MGGA_XC_TPSSH , hyb_mgga_xc_revtpssh = XC_HYB_MGGA_XC_REVTPSSH , hyb_mgga_xc_m08_hx = XC_HYB_MGGA_XC_M08_HX , hyb_mgga_xc_m08_so = XC_HYB_MGGA_XC_M08_SO , hyb_mgga_xc_m11 = XC_HYB_MGGA_XC_M11 , hyb_mgga_x_mvsh = XC_HYB_MGGA_X_MVSH , hyb_mgga_xc_wb97m_v = XC_HYB_MGGA_XC_WB97M_V } |
| enum | Family { LDA = XC_FAMILY_LDA , GGA = XC_FAMILY_GGA , HGGA = XC_FAMILY_HYB_GGA , MGGA = XC_FAMILY_MGGA , HMGGA = XC_FAMILY_HYB_MGGA } |
| enum | Kind { Exchange = XC_EXCHANGE , Correlation = XC_CORRELATION , ExchangeCorrelation = XC_EXCHANGE_CORRELATION , Kinetic = XC_KINETIC } |
Public Member Functions | |
| DensityFunctional (const std::string &, bool polarized=false) | |
| DensityFunctional (Identifier, bool polarized=false) | |
| void | set_name (const std::string &name) |
| double | scale_factor () const |
| void | set_scale_factor (double fac) |
| void | set_exchange_factor (double fac) |
| bool | polarized () const |
| Family | family () const |
| Kind | kind () const |
| Identifier | id () const |
| const std::string & | name () const |
| std::string | kind_string () const |
| double | exact_exchange_factor () const |
| auto | range_separated_parameters () const |
| int | derivative_order () const |
| Result | evaluate (const Params ¶ms) const |
| std::string | family_string () const |
| bool | needs_nlc_correction () const |
Static Public Member Functions | |
| static int | functional_id (const std::string &) |
| occ::dft::DensityFunctional::DensityFunctional | ( | const std::string & | , |
| bool | polarized = false |
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| occ::dft::DensityFunctional::DensityFunctional | ( | Identifier | , |
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1.9.8