Number : 177 File : lda_x.c Codename : XC_HYB_LDA_XC_LDA0 Kind : XC_EXCHANGE_CORRELATION Description 1 : LDA hybrid exchange (LDA0) Description 2 : LDA0: hybrid LDA exchange Family : XC_FAMILY_HYB_LDA References : Rinke2012_126404 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : hyb_lda_xc_lda0_init work gga : NULL work mgga : NULL ---------------------------- Number : 178 File : hyb_lda_xc_cam_lda0.c Codename : XC_HYB_LDA_XC_CAM_LDA0 Kind : XC_EXCHANGE_CORRELATION Description 1 : CAM version of LDA0 Family : XC_FAMILY_HYB_LDA References : Mosquera2016_1605 Dimensionality : 3 Quantities : Other flags : XC_FLAGS_HYB_CAM XC_FLAGS_I_HAVE_ALL min dens : 1e-15 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : xc_hyb_lda_xc_cam_lda0_init work gga : NULL work mgga : NULL ---------------------------- Number : 588 File : hyb_lda_xc_bn05.c Codename : XC_HYB_LDA_XC_BN05 Kind : XC_EXCHANGE_CORRELATION Description 1 : Baer and Neuhauser, gamma=1 Family : XC_FAMILY_HYB_LDA References : Baer2005_043002 Dimensionality : 3 Quantities : Other flags : XC_FLAGS_HYB_CAMY MAPLE2C_FLAGS min dens : 1e-15 min grad : N_PAR min tau : names min zeta : desc init : par_bn05 end : bn05_set_ext_params work lda : hyb_lda_xc_bn05_init work gga : NULL work mgga : work_lda ---------------------------- Number : 1 File : lda_x.c Codename : XC_LDA_X Kind : XC_EXCHANGE Description 1 : Slater exchange Description 2 : Exchange Family : XC_FAMILY_LDA References : Dirac1930_376 Bloch1929_545 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : lda_x_init work gga : NULL work mgga : work_lda ---------------------------- Number : 590 File : lda_c_pmgb06.c Codename : XC_LDA_C_PMGB06 Kind : XC_CORRELATION Description 1 : Long-range LDA correlation functional Family : XC_FAMILY_LDA References : Paziani2006_155111 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS XC_FLAGS_DEVELOPMENT min dens : 1e-13 min grad : 1 min tau : omega_names min zeta : omega_desc init : omega_values end : set_ext_params_cpy_omega work lda : xc_lda_x_pmgb06_init work gga : NULL work mgga : work_lda ---------------------------- Number : 15 File : lda_c_2d_amgb.c Codename : XC_LDA_C_2D_AMGB Kind : XC_CORRELATION Description 1 : AMGB (for 2D systems) Description 2 : Attaccalite et al Family : XC_FAMILY_LDA References : Attaccalite2002_256601 Dimensionality : 2 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-9 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : work_lda ---------------------------- Number : 692 File : lda_x_sloc.c Codename : XC_LDA_X_SLOC Kind : XC_EXCHANGE Description 1 : simple local model for Slater potential Family : XC_FAMILY_LDA References : Finzel2017_40 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : 2 min tau : sloc_names min zeta : sloc_desc init : sloc_values end : set_ext_params_cpy work lda : lda_x_sloc_init work gga : NULL work mgga : work_lda ---------------------------- Number : 31 File : lda_c_vwn_4.c Codename : XC_LDA_C_VWN_4 Kind : XC_CORRELATION Description 1 : Vosko, Wilk & Nusair (VWN4) Description 2 : Vosko, Wilk, & Nusair (4) Family : XC_FAMILY_LDA References : Vosko1980_1200 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : work_lda ---------------------------- Number : 307 File : lda_c_chachiyo_mod.c Codename : XC_LDA_C_CHACHIYO_MOD Kind : XC_CORRELATION Description 1 : Chachiyo simple 2 parameter correlation with modified spin scaling Description 2 : Chachiyo simple 2 parameter correlation with modified scaling Family : XC_FAMILY_LDA References : Chachiyo2020_112669 Chachiyo2016_021101 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-14 min grad : N_PAR min tau : names min zeta : desc init : par_chachiyo end : set_ext_params_cpy work lda : lda_c_chachiyo_mod_init work gga : NULL work mgga : work_lda ---------------------------- Number : 259 File : lda_xc_ksdt.c Codename : XC_LDA_XC_KSDT Kind : XC_EXCHANGE_CORRELATION Description 1 : Karasiev, Sjostrom, Dufty & Trickey Description 2 : Karasiev et al. parametrization Family : XC_FAMILY_LDA References : Karasiev2014_076403 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : 1 min tau : T_names min zeta : T_desc init : T_values end : T_set_ext_params work lda : lda_xc_ksdt_init work gga : NULL work mgga : work_lda ---------------------------- Number : 26 File : lda_c_1d_loos.c Codename : XC_LDA_C_1D_LOOS Kind : XC_CORRELATION Description 1 : P-F Loos correlation LDA Family : XC_FAMILY_LDA References : Loos2013_064108 Dimensionality : 1 Quantities : Other flags : MAPLE2C_FLAGS min dens : 5e-28 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : work_lda ---------------------------- Number : 20 File : lda_xc_teter93.c Codename : XC_LDA_XC_TETER93 Kind : XC_EXCHANGE_CORRELATION Description 1 : Teter 93 Description 2 : Teter 93 parametrization Family : XC_FAMILY_LDA References : Goedecker1996_1703 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : work_lda ---------------------------- Number : 317 File : lda_c_w20.c Codename : XC_LDA_C_W20 Kind : XC_CORRELATION Description 1 : Xie, Wu, and Zhao interpolation ansatz without fitting parameters Description 2 : Xie, Wu, and Zhao correlation Family : XC_FAMILY_LDA References : Xie2021_045130 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : work_lda ---------------------------- Number : 536 File : lda_xc_1d_ehwlrg.c Codename : XC_LDA_XC_1D_EHWLRG_1 Kind : XC_EXCHANGE_CORRELATION Description 1 : LDA constructed from slab-like systems of 1 electron Family : XC_FAMILY_LDA References : Entwistle2016_205134 Dimensionality : 1 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-32 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : lda_xc_1d_ehwlrg_init work gga : NULL work mgga : work_lda ---------------------------- Number : 30 File : lda_c_vwn_3.c Codename : XC_LDA_C_VWN_3 Kind : XC_CORRELATION Description 1 : Vosko, Wilk & Nusair (VWN3) Description 2 : Vosko, Wilk, & Nusair (3) Family : XC_FAMILY_LDA References : Vosko1980_1200 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : work_lda ---------------------------- Number : 43 File : lda_xc_zlp.c Codename : XC_LDA_XC_ZLP Kind : XC_EXCHANGE_CORRELATION Description 1 : Zhao, Levy & Parr, Eq. (20) Family : XC_FAMILY_LDA References : Zhao1993_918 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-32 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : work_lda ---------------------------- Number : 50 File : lda_k_tf.c Codename : XC_LDA_K_TF Kind : XC_KINETIC Description 1 : Thomas-Fermi kinetic energy Description 2 : Thomas-Fermi kinetic energy functional Family : XC_FAMILY_LDA References : Thomas1927_542 Fermi1927_602 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : lda_k_tf_init work gga : NULL work mgga : work_lda ---------------------------- Number : 550 File : lda_k_zlp.c Codename : XC_LDA_K_ZLP Kind : XC_KINETIC Description 1 : Wigner including kinetic energy contribution Description 2 : kinetic energy version of ZLP Family : XC_FAMILY_LDA References : Fuentealba1995_31 Zhao1993_918 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : work_lda ---------------------------- Number : 289 File : lda_c_lp96.c Codename : XC_LDA_C_LP96 Kind : XC_CORRELATION Description 1 : Liu-Parr correlation Family : XC_FAMILY_LDA References : Liu1996_2211 Liu2000_29 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-16 min grad : N_PAR min tau : names min zeta : desc init : par_c_lp96 end : set_ext_params_cpy work lda : lda_c_lp96_init work gga : NULL work mgga : work_lda ---------------------------- Number : 546 File : lda_x_erf.c Codename : XC_LDA_X_ERF Kind : XC_EXCHANGE Description 1 : Short-range LDA exchange with error function kernel (erfc) Family : XC_FAMILY_LDA References : Gill1996_1005 Toulouse2004_1047 Tawada2004_8425 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-13 min grad : 1 min tau : omega_names min zeta : omega_desc init : omega_values end : set_ext_params_cpy_omega work lda : xc_lda_x_erf_init work gga : NULL work mgga : work_lda ---------------------------- Number : 641 File : lda_x_yukawa.c Codename : XC_LDA_X_YUKAWA Kind : XC_EXCHANGE Description 1 : Short-range LDA exchange with Yukawa attenuation Family : XC_FAMILY_LDA References : Savin1995_327 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-13 min grad : 1 min tau : omega_names min zeta : omega_desc init : omega_values end : set_ext_params_cpy_omega work lda : xc_lda_x_yukawa_init work gga : NULL work mgga : work_lda ---------------------------- Number : 28 File : lda_c_vwn_1.c Codename : XC_LDA_C_VWN_1 Kind : XC_CORRELATION Description 1 : Vosko, Wilk & Nusair (VWN1) Description 2 : Vosko, Wilk, & Nusair (1) Family : XC_FAMILY_LDA References : Vosko1980_1200 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : work_lda ---------------------------- Number : 21 File : lda_x_1d_soft.c Codename : XC_LDA_X_1D_SOFT Kind : XC_EXCHANGE Description 1 : Exchange in 1D for an soft-Coulomb interaction Description 2 : Exchange in 1D for a soft-Coulomb interaction Family : XC_FAMILY_LDA References : Helbig2011_032503 Dimensionality : 1 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-14 min grad : 1 min tau : soft1d_names min zeta : soft1d_desc init : soft1d_values end : set_ext_params_cpy work lda : lda_x_1d_exponential_init work gga : NULL work mgga : work_lda ---------------------------- Number : 22 File : lda_c_ml1.c Codename : XC_LDA_C_ML1 Kind : XC_CORRELATION Description 1 : Modified LSD (version 1) of Proynov and Salahub Family : XC_FAMILY_LDA References : Proynov1994_7874 Proynov1998_12616 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : N_PAR min tau : names min zeta : desc init : par_ml1 end : set_ext_params_cpy work lda : lda_c_ml1_init work gga : NULL work mgga : work_lda ---------------------------- Number : 532 File : lda_x_rel.c Codename : XC_LDA_X_REL Kind : XC_EXCHANGE Description 1 : Slater exchange with relativistic corrections Description 2 : Relativistic exchange Family : XC_FAMILY_LDA References : Rajagopal1978_L943 MacDonald1979_2977 Engel1995_2750 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : work_lda ---------------------------- Number : 18 File : lda_c_1d_csc.c Codename : XC_LDA_C_1D_CSC Kind : XC_CORRELATION Description 1 : Casula, Sorella & Senatore Description 2 : Casula, Sorella, and Senatore 1D correlation Family : XC_FAMILY_LDA References : Casula2006_245427 Dimensionality : 1 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-25 min grad : 2 min tau : csc_names min zeta : csc_desc init : csc_values end : csc_set_ext_params work lda : lda_c_1d_csc_init work gga : NULL work mgga : work_lda ---------------------------- Number : 29 File : lda_c_vwn_2.c Codename : XC_LDA_C_VWN_2 Kind : XC_CORRELATION Description 1 : Vosko, Wilk & Nusair (VWN2) Description 2 : Vosko, Wilk, & Nusair (2) Family : XC_FAMILY_LDA References : Vosko1980_1200 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : work_lda ---------------------------- Number : 287 File : lda_c_chachiyo.c Codename : XC_LDA_C_CHACHIYO Kind : XC_CORRELATION Description 1 : Chachiyo simple 2 parameter correlation Family : XC_FAMILY_LDA References : Chachiyo2016_021101 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : N_PAR min tau : names min zeta : desc init : par_chachiyo end : set_ext_params_cpy work lda : lda_c_chachiyo_init work gga : NULL work mgga : work_lda ---------------------------- Number : 554 File : lda_c_pk09.c Codename : XC_LDA_C_PK09 Kind : XC_CORRELATION Description 1 : Proynov and Kong 2009 Family : XC_FAMILY_LDA References : Proynov2009_014103 Proynov2017_059904 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-14 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : work_lda ---------------------------- Number : 599 File : lda_xc_tih.c Codename : XC_LDA_XC_TIH Kind : XC_EXCHANGE_CORRELATION Description 1 : Neural network LDA from Tozer et al Family : XC_FAMILY_LDA References : Tozer1996_9200 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 5e-24 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : work_lda ---------------------------- Number : 578 File : lda_c_gk72.c Codename : XC_LDA_C_GK72 Kind : XC_CORRELATION Description 1 : Gordon and Kim 1972 Family : XC_FAMILY_LDA References : Gordon1972_3122 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-32 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : work_lda ---------------------------- Number : 12 File : lda_c_pw.c Codename : XC_LDA_C_PW Kind : XC_CORRELATION Description 1 : Perdew & Wang Family : XC_FAMILY_LDA References : Perdew1992_13244 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : PW_N_PAR min tau : pw_names min zeta : pw_desc init : par_pw end : set_ext_params_cpy work lda : lda_c_pw_init work gga : NULL work mgga : work_lda ---------------------------- Number : 100001 File : lda_k_gds08_worker.c Codename : XC_LDA_K_GDS08_WORKER Kind : XC_KINETIC Description 1 : Combined analytical theory with Monte Carlo sampling Family : XC_FAMILY_LDA References : Ghiringhelli2008_073104 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : GDS08_N_PAR min tau : gds08_names min zeta : gds08_desc init : gds08_values end : set_ext_params_cpy work lda : lda_k_gds08_init work gga : NULL work mgga : work_lda ---------------------------- Number : 7 File : lda_c_vwn.c Codename : XC_LDA_C_VWN Kind : XC_CORRELATION Description 1 : Vosko, Wilk & Nusair (VWN5) Description 2 : Vosko, Wilk, & Nusair (5) Family : XC_FAMILY_LDA References : Vosko1980_1200 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : work_lda ---------------------------- Number : 3 File : lda_c_rpa.c Codename : XC_LDA_C_RPA Kind : XC_CORRELATION Description 1 : Random Phase Approximation (RPA) Description 2 : Random Phase Approximation Family : XC_FAMILY_LDA References : GellMann1957_364 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-32 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : work_lda ---------------------------- Number : 27 File : lda_c_rc04.c Codename : XC_LDA_C_RC04 Kind : XC_CORRELATION Description 1 : Ragot-Cortona Family : XC_FAMILY_LDA References : Ragot2004_7671 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-14 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : work_lda ---------------------------- Number : 19 File : lda_x_2d.c Codename : XC_LDA_X_2D Kind : XC_EXCHANGE Description 1 : Slater exchange Description 2 : Exchange in 2D Family : XC_FAMILY_LDA References : Dirac1930_376 Bloch1929_545 Dimensionality : 2 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : work_lda ---------------------------- Number : 4 File : lda_c_hl.c Codename : XC_LDA_C_HL Kind : XC_CORRELATION Description 1 : Hedin & Lundqvist Family : XC_FAMILY_LDA References : Hedin1971_2064 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : N_PAR min tau : names min zeta : desc init : par_hl end : set_ext_params_cpy work lda : lda_c_hl_init work gga : NULL work mgga : work_lda ---------------------------- Number : 600 File : lda_x_1d_exponential.c Codename : XC_LDA_X_1D_EXPONENTIAL Kind : XC_EXCHANGE Description 1 : Exchange in 1D for an exponentially screened interaction Family : XC_FAMILY_LDA References : Helbig2011_032503 Dimensionality : 1 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-26 min grad : 1 min tau : exp1d_names min zeta : exp1d_desc init : exp1d_values end : set_ext_params_cpy work lda : lda_x_1d_exponential_init work gga : NULL work mgga : work_lda ---------------------------- Number : 2 File : lda_c_wigner.c Codename : XC_LDA_C_WIGNER Kind : XC_CORRELATION Description 1 : Wigner Description 2 : Wigner parametrization Family : XC_FAMILY_LDA References : Wigner1938_678 Stewart1995_4337 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-24 min grad : N_PAR min tau : names min zeta : desc init : val_wigner end : set_ext_params_cpy work lda : lda_c_wigner_init work gga : NULL work mgga : work_lda ---------------------------- Number : 16 File : lda_c_2d_prm.c Codename : XC_LDA_C_2D_PRM Kind : XC_CORRELATION Description 1 : PRM (for 2D systems) Description 2 : Pittalis, Rasanen & Marques correlation in 2D Family : XC_FAMILY_LDA References : Pittalis2008_195322 Dimensionality : 2 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-32 min grad : 1 min tau : N_names min zeta : N_desc init : N_values end : N_set_ext_params work lda : lda_c_2d_prm_init work gga : NULL work mgga : work_lda ---------------------------- Number : 24 File : lda_c_gombas.c Codename : XC_LDA_C_GOMBAS Kind : XC_CORRELATION Description 1 : Gombas Description 2 : Gombas parametrization Family : XC_FAMILY_LDA References : Gombas1965_137 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-32 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : work_lda ---------------------------- Number : 8 File : lda_c_vwn_rpa.c Codename : XC_LDA_C_VWN_RPA Kind : XC_CORRELATION Description 1 : Vosko, Wilk & Nusair (VWN5_RPA) Description 2 : Vosko, Wilk, & Nusair (RPA) Family : XC_FAMILY_LDA References : Vosko1980_1200 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : work_lda ---------------------------- Number : 9 File : lda_c_pz.c Codename : XC_LDA_C_PZ Kind : XC_CORRELATION Description 1 : Perdew & Zunger Family : XC_FAMILY_LDA References : Perdew1981_5048 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : N_PAR min tau : names min zeta : desc init : par_pz end : set_ext_params_cpy work lda : lda_c_pz_init work gga : NULL work mgga : work_lda ---------------------------- Number : 477 File : gga_x_cap.c Codename : XC_HYB_GGA_XC_CAP0 Kind : XC_EXCHANGE_CORRELATION Description 1 : Correct Asymptotic Potential hybrid Family : XC_FAMILY_HYB_GGA References : Carmona2016_120 Dimensionality : 3 Quantities : Other flags : XC_FLAGS_I_HAVE_ALL min dens : 1e-15 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : xc_hyb_gga_xc_cap0_init work gga : NULL work mgga : NULL ---------------------------- Number : 412 File : hyb_gga_xc_b1wc.c Codename : XC_HYB_GGA_XC_B1WC Kind : XC_EXCHANGE_CORRELATION Description 1 : B1WC Description 2 : Becke 1-parameter mixture of WC and PBE Family : XC_FAMILY_HYB_GGA References : Bilc2008_165107 Dimensionality : 3 Quantities : Other flags : XC_FLAGS_I_HAVE_ALL min dens : 1e-15 min grad : N_PAR min tau : names min zeta : desc init : par_b1wc end : set_ext_params work lda : xc_hyb_gga_xc_b1wc_init work gga : NULL work mgga : NULL ---------------------------- Number : 433 File : hyb_gga_xc_cam_b3lyp.c Codename : XC_HYB_GGA_XC_CAM_B3LYP Kind : XC_EXCHANGE_CORRELATION Description 1 : CAM version of B3LYP Family : XC_FAMILY_HYB_GGA References : Yanai2004_51 Dimensionality : 3 Quantities : Other flags : XC_FLAGS_HYB_CAM XC_FLAGS_I_HAVE_ALL min dens : 1e-14 min grad : CAMB3_N_PAR min tau : camb3_names min zeta : camb3_desc init : par_cam_b3lyp end : camb3_set_ext_params work lda : xc_hyb_gga_xc_cam_b3lyp_init work gga : NULL work mgga : NULL ---------------------------- Number : 427 File : hyb_gga_xc_hse.c Codename : XC_HYB_GGA_XC_HSE03 Kind : XC_EXCHANGE_CORRELATION Description 1 : HSE03 Description 2 : the 2003 version of the screened hybrid HSE Family : XC_FAMILY_HYB_GGA References : Heyd2003_8207 Heyd2003_8207_err Dimensionality : 3 Quantities : Other flags : XC_FLAGS_HYB_CAM XC_FLAGS_I_HAVE_ALL min dens : 1e-15 min grad : HSE03_N_PAR min tau : hse03_names min zeta : hse03_desc init : hse03_values end : hse03_set_ext_params work lda : hyb_gga_xc_hse_init work gga : NULL work mgga : NULL ---------------------------- Number : 406 File : hyb_gga_xc_pbeh.c Codename : XC_HYB_GGA_XC_PBEH Kind : XC_EXCHANGE_CORRELATION Description 1 : PBEH (PBE0) Description 2 : aka PBE0 or PBE1PBE Family : XC_FAMILY_HYB_GGA References : Adamo1999_6158 Ernzerhof1999_5029 Dimensionality : 3 Quantities : Other flags : XC_FLAGS_I_HAVE_ALL min dens : 1e-15 min grad : PBEH_N_PAR min tau : pbeh_names min zeta : pbeh_desc init : pbeh_values end : pbeh_set_ext_params work lda : hyb_gga_xc_pbeh_init work gga : NULL work mgga : NULL ---------------------------- Number : 476 File : hyb_gga_xc_edf2.c Codename : XC_HYB_GGA_XC_EDF2 Kind : XC_EXCHANGE_CORRELATION Description 1 : EDF2 Description 2 : Empirical functional from Lin, George and Gill Family : XC_FAMILY_HYB_GGA References : Lin2004_365 Dimensionality : 3 Quantities : Other flags : XC_FLAGS_I_HAVE_ALL min dens : 1e-15 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : hyb_gga_xc_edf2_init work gga : NULL work mgga : NULL ---------------------------- Number : 463 File : hyb_gga_xc_wb97.c Codename : XC_HYB_GGA_XC_WB97 Kind : XC_EXCHANGE_CORRELATION Description 1 : wB97 range-separated functional Description 2 : Chai and Head-Gordon Family : XC_FAMILY_HYB_GGA References : Chai2008_084106 Dimensionality : 3 Quantities : Other flags : XC_FLAGS_HYB_CAM MAPLE2C_FLAGS min dens : 1e-14 min grad : N_PAR min tau : names min zeta : desc init : par_wb97 end : set_ext_params_cpy_cam work lda : gga_xc_wb97_init work gga : NULL work mgga : NULL ---------------------------- Number : 469 File : gga_xc_vv10.c Codename : XC_HYB_GGA_XC_LC_VV10 Kind : XC_EXCHANGE_CORRELATION Description 1 : Vydrov and Van Voorhis Family : XC_FAMILY_HYB_GGA References : Vydrov2010_244103 Dimensionality : 3 Quantities : Other flags : XC_FLAGS_HYB_CAM XC_FLAGS_VV10 XC_FLAGS_I_HAVE_ALL min dens : 1e-15 min grad : LC_N_PAR min tau : lc_names min zeta : lc_desc init : par_lc_vv10 end : lc_set_ext_params work lda : hyb_gga_xc_lc_vv10_init work gga : NULL work mgga : NULL ---------------------------- Number : 455 File : hyb_gga_xc_camy_blyp.c Codename : XC_HYB_GGA_XC_CAMY_BLYP Kind : XC_EXCHANGE_CORRELATION Description 1 : CAMY version of BLYP Description 2 : BLYP with yukawa screening Family : XC_FAMILY_HYB_GGA References : Akinaga2008_348 Dimensionality : 3 Quantities : Other flags : XC_FLAGS_HYB_CAMY XC_FLAGS_I_HAVE_ALL min dens : 1e-15 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : xc_hyb_gga_xc_camy_blyp_init work gga : NULL work mgga : NULL ---------------------------- Number : 81 File : gga_x_n12.c Codename : XC_HYB_GGA_X_N12_SX Kind : XC_EXCHANGE Description 1 : Minnesota N12-SX exchange functional Description 2 : N12-SX functional from Minnesota Family : XC_FAMILY_HYB_GGA References : Peverati2012_16187 Dimensionality : 3 Quantities : Other flags : XC_FLAGS_HYB_CAM MAPLE2C_FLAGS min dens : 1e-14 min grad : N_PAR_SX min tau : sx_names min zeta : sx_desc init : par_n12_sx end : set_ext_params_cpy_cam_sr work lda : gga_x_n12_init work gga : NULL work mgga : NULL ---------------------------- Number : 407 File : gga_xc_b97.c Codename : XC_HYB_GGA_XC_B97 Kind : XC_EXCHANGE_CORRELATION Description 1 : Becke 97 Family : XC_FAMILY_HYB_GGA References : Becke1997_8554 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-14 min grad : B97_N_PAR min tau : b97_names min zeta : b97_desc init : b97_values end : set_ext_params_cpy_exx work lda : gga_xc_b97_init work gga : NULL work mgga : NULL ---------------------------- Number : 395 File : hyb_gga_xc_cam_o3lyp.c Codename : XC_HYB_GGA_XC_CAM_O3LYP Kind : XC_EXCHANGE_CORRELATION Description 1 : CAM-O3LYP Description 2 : range separated hybrid based on the optx functional Family : XC_FAMILY_HYB_GGA References : Bircher2018_3184 Dimensionality : 3 Quantities : Other flags : XC_FLAGS_HYB_CAM XC_FLAGS_I_HAVE_ALL min dens : 1e-15 min grad : N_PAR min tau : names min zeta : desc init : par_cam_o3lyp end : set_ext_params work lda : hyb_gga_xc_cam_o3lyp_init work gga : NULL work mgga : NULL ---------------------------- Number : 426 File : gga_x_sogga11.c Codename : XC_HYB_GGA_X_SOGGA11_X Kind : XC_EXCHANGE Description 1 : Hybrid based on SOGGA11 form Family : XC_FAMILY_HYB_GGA References : Peverati2011_191102 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : N_PAR_HYB min tau : hyb_names min zeta : hyb_desc init : par_sogga11_x end : set_ext_params_cpy_exx work lda : gga_x_sogga11_init work gga : NULL work mgga : NULL ---------------------------- Number : 404 File : hyb_gga_xc_o3lyp.c Codename : XC_HYB_GGA_XC_O3LYP Kind : XC_EXCHANGE_CORRELATION Description 1 : O3LYP Description 2 : hybrid using the optx functional Family : XC_FAMILY_HYB_GGA References : Cohen2001_607 Dimensionality : 3 Quantities : Other flags : XC_FLAGS_I_HAVE_ALL min dens : 1e-15 min grad : N_PAR_O3LYP min tau : names_o3lyp min zeta : desc_o3lyp init : par_o3lyp end : o3lyp_set_ext_params work lda : hyb_gga_xc_o3lyp_init work gga : NULL work mgga : NULL ---------------------------- Number : 646 File : hyb_gga_x_cam_s12.c Codename : XC_HYB_GGA_X_CAM_S12G Kind : XC_EXCHANGE Description 1 : Swart 2012 range-separated hybrid GGA exchange Description 2 : Swart 2012 range-separated GGA exchange Family : XC_FAMILY_HYB_GGA References : Swart2013_166 Dimensionality : 3 Quantities : Other flags : XC_FLAGS_HYB_CAM MAPLE2C_FLAGS min dens : 1e-15 min grad : N_PAR min tau : names min zeta : desc init : par_cam_s12g end : s12h_set_ext_params work lda : hyb_gga_x_cam_s12_init work gga : NULL work mgga : NULL ---------------------------- Number : 607 File : gga_c_zvpbeloc.c Codename : XC_HYB_GGA_XC_APBE0 Kind : XC_EXCHANGE_CORRELATION Description 1 : Hybrid based on APBE Family : XC_FAMILY_HYB_GGA References : Fabiano2015_122 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-10 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : xc_hyb_gga_xc_apbe0_init work gga : NULL work mgga : NULL ---------------------------- Number : 467 File : hyb_gga_xc_lcy_pbe.c Codename : XC_HYB_GGA_XC_LCY_PBE Kind : XC_EXCHANGE_CORRELATION Description 1 : LCY version of PBE Description 2 : PBE with yukawa screening Family : XC_FAMILY_HYB_GGA References : Seth2012_901 Seth2013_2286 Dimensionality : 3 Quantities : Other flags : XC_FLAGS_HYB_CAMY XC_FLAGS_I_HAVE_ALL min dens : 1e-15 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : xc_hyb_gga_xc_lcy_pbe_init work gga : NULL work mgga : NULL ---------------------------- Number : 470 File : hyb_gga_xc_camy_b3lyp.c Codename : XC_HYB_GGA_XC_CAMY_B3LYP Kind : XC_EXCHANGE_CORRELATION Description 1 : CAMY version of B3LYP Description 2 : B3LYP with Yukawa screening Family : XC_FAMILY_HYB_GGA References : Seth2012_901 Dimensionality : 3 Quantities : Other flags : XC_FLAGS_HYB_CAMY XC_FLAGS_I_HAVE_ALL min dens : 1e-15 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : xc_hyb_gga_xc_camy_b3lyp_init work gga : NULL work mgga : NULL ---------------------------- Number : 468 File : hyb_gga_xc_lcy_blyp.c Codename : XC_HYB_GGA_XC_LCY_BLYP Kind : XC_EXCHANGE_CORRELATION Description 1 : LCY version of BLYP Description 2 : BLYP with yukawa screening Family : XC_FAMILY_HYB_GGA References : Akinaga2008_348 Seth2013_2286 Dimensionality : 3 Quantities : Other flags : XC_FLAGS_HYB_CAMY XC_FLAGS_I_HAVE_ALL min dens : 1e-15 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : xc_hyb_gga_xc_lcy_blyp_init work gga : NULL work mgga : NULL ---------------------------- Number : 390 File : hyb_gga_xc_case21.c Codename : XC_HYB_GGA_XC_CASE21 Kind : XC_EXCHANGE_CORRELATION Description 1 : CASE21: Constrained And Smoothed semi-Empirical 2021 functional Description 2 : CASE21 Family : XC_FAMILY_HYB_GGA References : Sparrow2021 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : N_PAR min tau : names min zeta : desc init : case21_values end : case21_set_ext_params work lda : hyb_gga_xc_case21_init work gga : NULL work mgga : NULL ---------------------------- Number : 400 File : hyb_gga_xc_lc_blyp.c Codename : XC_HYB_GGA_XC_LC_BLYP Kind : XC_EXCHANGE_CORRELATION Description 1 : LC version of BLYP Description 2 : Long-range corrected BLYP Family : XC_FAMILY_HYB_GGA References : Tawada2004_8425 Dimensionality : 3 Quantities : Other flags : XC_FLAGS_HYB_CAM XC_FLAGS_I_HAVE_ALL min dens : 1e-14 min grad : N_PAR min tau : names min zeta : desc init : par_lc_blyp end : set_ext_params work lda : xc_hyb_gga_xc_lc_blyp_init work gga : NULL work mgga : NULL ---------------------------- Number : 589 File : gga_xc_edf1.c Codename : XC_HYB_GGA_XC_LB07 Kind : XC_EXCHANGE_CORRELATION Description 1 : Livshits and Baer, empirical functional also used for IP tuning Family : XC_FAMILY_HYB_GGA References : Livshits2007_2932 Dimensionality : 3 Quantities : Other flags : XC_FLAGS_HYB_CAM XC_FLAGS_I_HAVE_ALL min dens : 1e-15 min grad : LB07_N_PAR min tau : lb07_names min zeta : lb07_desc init : par_lb07 end : lb07_set_ext_params work lda : hyb_gga_xc_lb07_init work gga : NULL work mgga : NULL ---------------------------- Number : 314 File : gga_c_lyp.c Codename : XC_HYB_GGA_XC_HFLYP Kind : XC_EXCHANGE_CORRELATION Description 1 : HF + LYP correlation Description 2 : Hartree-Fock + LYP correlation Family : XC_FAMILY_HYB_GGA References : Lee1988_785 Miehlich1989_200 Dimensionality : 3 Quantities : Other flags : XC_FLAGS_I_HAVE_ALL min dens : 1e-15 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : xc_hyb_gga_xc_hflyp_init work gga : NULL work mgga : NULL ---------------------------- Number : 401 File : hyb_gga_xc_b3lyp.c Codename : XC_HYB_GGA_XC_B3PW91 Kind : XC_EXCHANGE_CORRELATION Description 1 : The original (ACM, B3PW91) hybrid of Becke Description 2 : The original (ACM) hybrid of Becke Family : XC_FAMILY_HYB_GGA References : Becke1993_5648 Dimensionality : 3 Quantities : Other flags : XC_FLAGS_I_HAVE_ALL min dens : 1e-15 min grad : B3LYP_N_PAR min tau : b3lyp_names min zeta : b3lyp_desc init : b3lyp_values end : b3pw91_set_ext_params work lda : xc_hyb_gga_xc_b3pw91_init work gga : NULL work mgga : NULL ---------------------------- Number : 496 File : gga_x_s12.c Codename : XC_HYB_GGA_X_S12H Kind : XC_EXCHANGE Description 1 : Swart 2012 hybrid exchange Description 2 : Swart 2012 GGA hybrid exchange Family : XC_FAMILY_HYB_GGA References : Swart2013_166 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : S12H_N_PAR min tau : s12h_names min zeta : s12h_desc init : s12h_values end : s12h_set_ext_params work lda : gga_x_s12_init work gga : NULL work mgga : NULL ---------------------------- Number : 58 File : gga_x_lv_rpw86.c Codename : XC_GGA_X_LV_RPW86 Kind : XC_EXCHANGE Description 1 : Berland and Hyldgaard Family : XC_FAMILY_GGA References : Berland2014_035412 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : NULL ---------------------------- Number : 124 File : gga_x_2d_b86_mgc.c Codename : XC_GGA_X_2D_B86_MGC Kind : XC_EXCHANGE Description 1 : Becke 86 with modified gradient correction for 2D Description 2 : Becke 86 MGC for 2D systems Family : XC_FAMILY_GGA References : Pittalis2009_012503 Dimensionality : 2 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : NULL ---------------------------- Number : 127 File : gga_x_2d_b88.c Codename : XC_GGA_X_2D_B88 Kind : XC_EXCHANGE Description 1 : Becke 88 in 2D Family : XC_FAMILY_GGA References : Vilhena2014 Dimensionality : 2 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : NULL ---------------------------- Number : 512 File : gga_k_ol1.c Codename : XC_GGA_K_OL1 Kind : XC_KINETIC Description 1 : Ou-Yang and Levy v.1 Family : XC_FAMILY_GGA References : OuYang1991_379 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : NULL ---------------------------- Number : 734 File : gga_x_q1d.c Codename : XC_GGA_X_Q1D Kind : XC_EXCHANGE Description 1 : Functional for quasi-1D systems Family : XC_FAMILY_GGA References : Urso2021_1 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : NULL ---------------------------- Number : 86 File : gga_c_op_pbe.c Codename : XC_GGA_C_OP_PBE Kind : XC_CORRELATION Description 1 : one-parameter progressive functional (PBE version) Family : XC_FAMILY_GGA References : Tsuneda1999_10664 Tsuneda1999_5656 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-14 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : NULL ---------------------------- Number : 121 File : gga_x_pbea.c Codename : XC_GGA_X_PBEA Kind : XC_EXCHANGE Description 1 : Madsen 07 Description 2 : Madsen (PBE-like) Family : XC_FAMILY_GGA References : Madsen2007_195108 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : NULL ---------------------------- Number : 185 File : gga_k_apbe.c Codename : XC_GGA_K_APBE Kind : XC_KINETIC Description 1 : mu fixed from the semiclassical neutral atom Family : XC_FAMILY_GGA References : Constantin2011_186406 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : gga_k_apbe_init work gga : NULL work mgga : NULL ---------------------------- Number : 200 File : gga_c_optc.c Codename : XC_GGA_C_OPTC Kind : XC_CORRELATION Description 1 : Optimized correlation functional of Cohen and Handy Family : XC_FAMILY_GGA References : Cohen2001_607 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-12 min grad : OPTC_N_PAR min tau : optc_names min zeta : optc_desc init : optc_values end : set_ext_params_cpy work lda : gga_c_optc_init work gga : NULL work mgga : NULL ---------------------------- Number : 132 File : gga_c_p86.c Codename : XC_GGA_C_P86 Kind : XC_CORRELATION Description 1 : Perdew 86 Family : XC_FAMILY_GGA References : Perdew1986_8822 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : N_PAR min tau : names min zeta : desc init : p86_val end : set_ext_params_cpy work lda : gga_c_p86_init work gga : NULL work mgga : NULL ---------------------------- Number : 48 File : gga_x_q2d.c Codename : XC_GGA_X_Q2D Kind : XC_EXCHANGE Description 1 : Chiodo et al Family : XC_FAMILY_GGA References : Chiodo2012_126402 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : NULL ---------------------------- Number : 597 File : gga_k_exp4.c Codename : XC_GGA_K_EXP4 Kind : XC_KINETIC Description 1 : Intermediate form between PBE3 and PBE4 Family : XC_FAMILY_GGA References : Karasiev2006_111 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : NULL ---------------------------- Number : 270 File : gga_x_cap.c Codename : XC_GGA_X_CAP Kind : XC_EXCHANGE Description 1 : Correct Asymptotic Potential Family : XC_FAMILY_GGA References : Carmona2015_054105 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : CAP_N_PAR min tau : cap_names min zeta : cap_desc init : cap_values end : set_ext_params_cpy work lda : gga_x_cap_init work gga : NULL work mgga : NULL ---------------------------- Number : 90 File : gga_x_ssb_sw.c Codename : XC_GGA_X_SSB_SW Kind : XC_EXCHANGE Description 1 : Swart, Sola and Bickelhaupt correction to PBE Family : XC_FAMILY_GGA References : Swart2009_69 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : N_PAR min tau : names min zeta : desc init : par_ssb_sw end : set_ext_params_cpy work lda : gga_x_ssb_sw_init work gga : NULL work mgga : NULL ---------------------------- Number : 158 File : gga_x_c09x.c Codename : XC_GGA_X_C09X Kind : XC_EXCHANGE Description 1 : C09x to be used with the VdW of Rutgers-Chalmers Family : XC_FAMILY_GGA References : Cooper2010_161104 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : NULL ---------------------------- Number : 533 File : gga_x_sg4.c Codename : XC_GGA_X_SG4 Kind : XC_EXCHANGE Description 1 : Semiclassical GGA at fourth order Family : XC_FAMILY_GGA References : Constantin2016_045126 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : NULL ---------------------------- Number : 619 File : gga_k_vt84f.c Codename : XC_GGA_K_VT84F Kind : XC_KINETIC Description 1 : VT84F by Karasiev et al Family : XC_FAMILY_GGA References : Karasiev2013_161108 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : N_PAR min tau : names min zeta : desc init : par_vt84f end : set_ext_params_cpy work lda : gga_k_vt84f_init work gga : NULL work mgga : NULL ---------------------------- Number : 176 File : gga_c_acggap.c Codename : XC_GGA_C_ACGGAP Kind : XC_CORRELATION Description 1 : acGGA+, asymptotically corrected GGA correlation+ Description 2 : Asymptotically corrected GGA + Family : XC_FAMILY_GGA References : Cancio2018_084116 Burke2014_4834 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-14 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : NULL ---------------------------- Number : 522 File : gga_k_llp.c Codename : XC_GGA_K_LLP Kind : XC_KINETIC Description 1 : Lee, Lee & Parr Family : XC_FAMILY_GGA References : Lee1991_768 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : gga_k_llp_init work gga : NULL work mgga : NULL ---------------------------- Number : 118 File : gga_x_wc.c Codename : XC_GGA_X_WC Kind : XC_EXCHANGE Description 1 : Wu & Cohen Family : XC_FAMILY_GGA References : Wu2006_235116 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : NULL ---------------------------- Number : 524 File : gga_x_wpbeh.c Codename : XC_GGA_X_WPBEH Kind : XC_EXCHANGE Description 1 : short-range part of the PBE (default w=0 gives PBEh) Description 2 : short-range version of the PBE Family : XC_FAMILY_GGA References : Heyd2003_8207 Heyd2003_8207_err Ernzerhof1998_3313 Heyd2004_7274 Henderson2009_044108 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-14 min grad : 1 min tau : omega_names min zeta : omega_desc init : omega_values end : set_ext_params_cpy_omega work lda : xc_gga_x_wpbeh_init work gga : NULL work mgga : NULL ---------------------------- Number : 535 File : gga_x_gg99.c Codename : XC_GGA_X_GG99 Kind : XC_EXCHANGE Description 1 : Gilbert and Gill 1999 Family : XC_FAMILY_GGA References : Gilbert1999_511 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 5e-7 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : NULL ---------------------------- Number : 515 File : gga_k_pw86.c Codename : XC_GGA_K_FR_PW86 Kind : XC_KINETIC Description 1 : Fuentealba & Reyes (PW86 version) Family : XC_FAMILY_GGA References : Fuentealba1995_31 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : NULL ---------------------------- Number : 34 File : gga_x_hcth_a.c Codename : XC_GGA_X_HCTH_A Kind : XC_EXCHANGE Description 1 : HCTH-A Family : XC_FAMILY_GGA References : Hamprecht1998_6264 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : NULL ---------------------------- Number : 56 File : gga_x_ak13.c Codename : XC_GGA_X_AK13 Kind : XC_EXCHANGE Description 1 : Armiento & Kuemmel 2013 Family : XC_FAMILY_GGA References : Armiento2013_036402 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : N_PAR min tau : names min zeta : desc init : par_ak13 end : set_ext_params_cpy work lda : gga_x_ak13_init work gga : NULL work mgga : NULL ---------------------------- Number : 513 File : gga_k_ol2.c Codename : XC_GGA_K_OL2 Kind : XC_KINETIC Description 1 : Ou-Yang and Levy v.2 Family : XC_FAMILY_GGA References : OuYang1991_379 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : gga_k_ol2_init work gga : NULL work mgga : NULL ---------------------------- Number : 553 File : gga_c_scan_e0.c Codename : XC_GGA_C_SCAN_E0 Kind : XC_CORRELATION Description 1 : GGA component of SCAN Family : XC_FAMILY_GGA References : Sun2015_036402 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-14 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : NULL ---------------------------- Number : 60 File : gga_x_pbeint.c Codename : XC_GGA_X_PBEINT Kind : XC_EXCHANGE Description 1 : PBE for hybrid interfaces Family : XC_FAMILY_GGA References : Fabiano2010_113104 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-12 min grad : PBEINT_N_PAR min tau : pbeint_names min zeta : pbeint_desc init : pbeint_values end : set_ext_params_cpy work lda : gga_x_pbe_init work gga : NULL work mgga : NULL ---------------------------- Number : 125 File : gga_x_bayesian.c Codename : XC_GGA_X_BAYESIAN Kind : XC_EXCHANGE Description 1 : Bayesian best fit for the enhancement factor Family : XC_FAMILY_GGA References : Mortensen2005_216401 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : NULL ---------------------------- Number : 110 File : gga_x_optx.c Codename : XC_GGA_X_OPTX Kind : XC_EXCHANGE Description 1 : Handy & Cohen OPTX 01 Family : XC_FAMILY_GGA References : Handy2001_403 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : OPTX_N_PAR min tau : optx_names min zeta : optx_desc init : optx_values end : set_ext_params_cpy work lda : gga_x_optx_init work gga : NULL work mgga : NULL ---------------------------- Number : 601 File : gga_x_sfat_pbe.c Codename : XC_GGA_X_SFAT_PBE Kind : XC_EXCHANGE Description 1 : Short-range recipe for PBE functional - Yukawa Description 2 : short-range recipe for PBE functional Family : XC_FAMILY_GGA References : Savin1995_327 Akinaga2008_348 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : 1 min tau : omega_names min zeta : omega_desc init : omega_values end : set_ext_params_cpy_omega work lda : xc_gga_x_sfat_pbe_init work gga : NULL work mgga : NULL ---------------------------- Number : 84 File : gga_c_op_xalpha.c Codename : XC_GGA_C_OP_XALPHA Kind : XC_CORRELATION Description 1 : one-parameter progressive functional (Xalpha version) Description 2 : one-parameter progressive functional (XALPHA version) Family : XC_FAMILY_GGA References : Tsuneda1999_10664 Tsuneda1999_5656 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-14 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : NULL ---------------------------- Number : 156 File : gga_xc_th3.c Codename : XC_GGA_XC_TH3 Kind : XC_EXCHANGE_CORRELATION Description 1 : Tozer and Handy v. 3 Family : XC_FAMILY_GGA References : Handy1998_707 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : gga_xc_th3_init work gga : NULL work mgga : NULL ---------------------------- Number : 216 File : gga_c_pbe_vwn.c Codename : XC_GGA_C_PBE_VWN Kind : XC_CORRELATION Description 1 : Perdew, Burke & Ernzerhof based on VWN correlation Description 2 : Perdew, Burke & Ernzerhof correlation based on VWN LDA Family : XC_FAMILY_GGA References : Kraisler2010_042516 Perdew1996_3865 Perdew1996_3865_err Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-12 min grad : PBEVWN_N_PAR min tau : pbevwn_names min zeta : pbevwn_desc init : pbevwn_values end : set_ext_params_cpy work lda : gga_c_pbe_vwn_init work gga : NULL work mgga : NULL ---------------------------- Number : 521 File : gga_k_lc94.c Codename : XC_GGA_K_LC94 Kind : XC_KINETIC Description 1 : Lembarki & Chermette Family : XC_FAMILY_GGA References : Lembarki1994_5328 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : N_PAR min tau : names min zeta : desc init : par_k_lc94 end : set_ext_params_cpy work lda : gga_k_lc94_init work gga : NULL work mgga : NULL ---------------------------- Number : 145 File : gga_x_kt.c Codename : XC_GGA_X_KT1 Kind : XC_EXCHANGE Description 1 : Exchange part of Keal and Tozer version 1 Family : XC_FAMILY_GGA References : Keal2003_3015 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : KT_N_PAR min tau : kt_names min zeta : kt_desc init : kt_values end : set_ext_params_cpy work lda : gga_x_kt_init work gga : NULL work mgga : NULL ---------------------------- Number : 67 File : gga_xc_oblyp_d.c Codename : XC_GGA_XC_OBLYP_D Kind : XC_EXCHANGE_CORRELATION Description 1 : oBLYP-D functional of Goerigk and Grimme Family : XC_FAMILY_GGA References : Goerigk2010_107 Dimensionality : 3 Quantities : Other flags : XC_FLAGS_I_HAVE_ALL min dens : 1e-15 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : gga_xc_oblyp_d_init work gga : NULL work mgga : NULL ---------------------------- Number : 633 File : gga_k_lgap_ge.c Codename : XC_GGA_K_LGAP_GE Kind : XC_KINETIC Description 1 : LGAP-GE by Constantin et al Description 2 : LGAP_GE by Constantin et al Family : XC_FAMILY_GGA References : Constantin2017_115153 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : N_PAR min tau : names min zeta : desc init : par_lgap_ge end : set_ext_params_cpy work lda : gga_k_lgap_ge_init work gga : NULL work mgga : NULL ---------------------------- Number : 511 File : gga_k_pearson.c Codename : XC_GGA_K_PEARSON Kind : XC_KINETIC Description 1 : Pearson 1992 Description 2 : Pearson Family : XC_FAMILY_GGA References : Lacks1994_4446 Pearson1985_881 Pearson1983 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-14 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : NULL ---------------------------- Number : 47 File : gga_c_q2d.c Codename : XC_GGA_C_Q2D Kind : XC_CORRELATION Description 1 : Chiodo et al Family : XC_FAMILY_GGA References : Chiodo2012_126402 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-10 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : NULL ---------------------------- Number : 255 File : gga_xc_vv10.c Codename : XC_GGA_XC_VV10 Kind : XC_EXCHANGE_CORRELATION Description 1 : Vydrov and Van Voorhis Family : XC_FAMILY_GGA References : Vydrov2010_244103 Dimensionality : 3 Quantities : Other flags : XC_FLAGS_VV10 XC_FLAGS_I_HAVE_ALL min dens : 1e-15 min grad : N_PAR min tau : names min zeta : desc init : par_vv10 end : set_ext_params work lda : gga_xc_vv10_init work gga : NULL work mgga : NULL ---------------------------- Number : 525 File : gga_x_hjs.c Codename : XC_GGA_X_HJS_PBE Kind : XC_EXCHANGE Description 1 : HJS screened exchange PBE version Family : XC_FAMILY_GGA References : Henderson2008_194105 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 5e-12 min grad : N_PARS min tau : names min zeta : desc init : pars_PBE end : set_ext_params_cpy_omega work lda : gga_x_hjs_init work gga : NULL work mgga : NULL ---------------------------- Number : 309 File : gga_c_chachiyo.c Codename : XC_GGA_C_CHACHIYO Kind : XC_CORRELATION Description 1 : Chachiyo simple GGA correlation Family : XC_FAMILY_GGA References : Chachiyo2020_112669 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-14 min grad : N_PAR min tau : names min zeta : desc init : par_chachiyo end : set_ext_params_cpy work lda : gga_c_chachiyo_init work gga : NULL work mgga : NULL ---------------------------- Number : 83 File : gga_c_regtpss.c Codename : XC_GGA_C_REGTPSS Kind : XC_CORRELATION Description 1 : regularized TPSS correlation Description 2 : Regularized TPSS correlation (ex-VPBE) Family : XC_FAMILY_GGA References : Perdew2009_026403 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : NULL ---------------------------- Number : 82 File : gga_x_n12.c Codename : XC_GGA_X_N12 Kind : XC_EXCHANGE Description 1 : Minnesota N12 exchange functional Description 2 : N12 functional from Minnesota Family : XC_FAMILY_GGA References : Peverati2012_2310 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-14 min grad : N_PAR_PURE min tau : pure_names min zeta : pure_desc init : par_n12 end : set_ext_params_cpy work lda : gga_x_n12_init work gga : NULL work mgga : NULL ---------------------------- Number : 219 File : gga_k_pg.c Codename : XC_GGA_K_PG1 Kind : XC_KINETIC Description 1 : PG1 (Pauli-Gaussian) functional by Constantin, Fabiano, and Della Sala Description 2 : PG1 functional by Constantin, Fabiano, and Della Sala Family : XC_FAMILY_GGA References : Constantin2018_4385 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : N_PAR min tau : names min zeta : desc init : par_pg1 end : set_ext_params_cpy work lda : gga_k_pg_init work gga : NULL work mgga : NULL ---------------------------- Number : 170 File : gga_xc_b97.c Codename : XC_GGA_XC_B97_D Kind : XC_EXCHANGE_CORRELATION Description 1 : Becke 97-D Description 2 : Grimme functional to be used with C6 vdW term Family : XC_FAMILY_GGA References : Grimme2006_1787 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-14 min grad : B97_N_PAR-1 min tau : b97_names min zeta : b97_desc init : b97_d_values end : set_ext_params_cpy work lda : gga_xc_b97_init work gga : NULL work mgga : NULL ---------------------------- Number : 147 File : gga_c_wl.c Codename : XC_GGA_C_WL Kind : XC_CORRELATION Description 1 : Wilson & Levy Family : XC_FAMILY_GGA References : Wilson1990_12930 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-12 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : NULL ---------------------------- Number : 192 File : gga_x_airy.c Codename : XC_GGA_X_AIRY Kind : XC_EXCHANGE Description 1 : Constantin et al based on the Airy gas Family : XC_FAMILY_GGA References : Constantin2009_035125 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : NULL ---------------------------- Number : 604 File : gga_x_fd_lb94.c Codename : XC_GGA_X_FD_LB94 Kind : XC_EXCHANGE Description 1 : Functional derivative recovered from the stray LB94 potential Family : XC_FAMILY_GGA References : Gaiduk2011_012509 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : N_PAR min tau : names min zeta : desc init : lb94_par end : set_ext_params_cpy work lda : gga_x_fd_lb94_init work gga : NULL work mgga : NULL ---------------------------- Number : 616 File : gga_k_mpbe.c Codename : XC_GGA_K_PBE2 Kind : XC_KINETIC Description 1 : Three parameter PBE-like expansion Description 2 : Two parameter PBE-like expansion Family : XC_FAMILY_GGA References : Karasiev2006_111 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : N_PAR min tau : names min zeta : desc init : kpbe2_val end : set_ext_params_cpy work lda : gga_k_mpbe_init work gga : NULL work mgga : NULL ---------------------------- Number : 52 File : gga_k_tflw.c Codename : XC_GGA_K_TFVW Kind : XC_KINETIC Description 1 : Thomas-Fermi plus von Weiszaecker correction Family : XC_FAMILY_GGA References : Weizsacker1935_431 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : TFVW_N_PAR min tau : tfvw_names min zeta : tfvw_desc init : tfvw_values end : set_ext_params_cpy work lda : gga_k_tflw_init work gga : NULL work mgga : NULL ---------------------------- Number : 108 File : gga_x_pw86.c Codename : XC_GGA_X_PW86 Kind : XC_EXCHANGE Description 1 : Perdew & Wang 86 Family : XC_FAMILY_GGA References : Perdew1986_8800 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : N_PAR min tau : names min zeta : desc init : par_pw86 end : set_ext_params_cpy work lda : gga_x_pw86_init work gga : NULL work mgga : NULL ---------------------------- Number : 152 File : gga_c_sogga11.c Codename : XC_GGA_C_SOGGA11 Kind : XC_CORRELATION Description 1 : Second-order generalized gradient approximation 2011 Description 2 : SOGGA11 correlation Family : XC_FAMILY_GGA References : Peverati2011_1991 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-14 min grad : N_PAR min tau : names min zeta : desc init : par_sogga11 end : set_ext_params_cpy work lda : gga_c_sogga11_init work gga : NULL work mgga : NULL ---------------------------- Number : 151 File : gga_x_sogga11.c Codename : XC_GGA_X_SOGGA11 Kind : XC_EXCHANGE Description 1 : Second-order generalized gradient approximation 2011 Family : XC_FAMILY_GGA References : Peverati2011_1991 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : N_PAR_PURE min tau : pure_names min zeta : pure_desc init : par_sogga11 end : set_ext_params_cpy work lda : gga_x_sogga11_init work gga : NULL work mgga : NULL ---------------------------- Number : 620 File : gga_k_lgap.c Codename : XC_GGA_K_LGAP Kind : XC_KINETIC Description 1 : LGAP by Constantin et al Family : XC_FAMILY_GGA References : Constantin2017_115153 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : N_PAR min tau : names min zeta : desc init : par_lgap end : set_ext_params_cpy work lda : gga_k_lgap_init work gga : NULL work mgga : NULL ---------------------------- Number : 113 File : gga_x_lg93.c Codename : XC_GGA_X_LG93 Kind : XC_EXCHANGE Description 1 : Lacks & Gordon 93 Family : XC_FAMILY_GGA References : Lacks1993_4681 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : NULL ---------------------------- Number : 252 File : gga_c_p86vwn.c Codename : XC_GGA_C_P86VWN Kind : XC_CORRELATION Description 1 : Perdew 86 based on VWN5 correlation Description 2 : Perdew 86 based on the VWN5 LDA Family : XC_FAMILY_GGA References : Perdew1986_8822 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : N_PAR min tau : names min zeta : desc init : p86vwn_val end : set_ext_params_cpy work lda : gga_c_p86vwn_init work gga : NULL work mgga : NULL ---------------------------- Number : 61 File : gga_c_zpbeint.c Codename : XC_GGA_C_ZPBEINT Kind : XC_CORRELATION Description 1 : spin-dependent gradient correction to PBEint Family : XC_FAMILY_GGA References : Constantin2011_233103 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-12 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : gga_c_zpbeint_init work gga : NULL work mgga : NULL ---------------------------- Number : 111 File : gga_x_dk87.c Codename : XC_GGA_X_DK87_R1 Kind : XC_EXCHANGE Description 1 : dePristo & Kress 87 version R1 Description 2 : dePristo & Kress 87 (version R1) Family : XC_FAMILY_GGA References : DePristo1987_1425 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : N_PAR min tau : names min zeta : desc init : par_dk87_r1 end : set_ext_params_cpy work lda : gga_x_dk87_init work gga : NULL work mgga : NULL ---------------------------- Number : 35 File : gga_x_ev93.c Codename : XC_GGA_X_EV93 Kind : XC_EXCHANGE Description 1 : Engel and Vosko Family : XC_FAMILY_GGA References : Engel1993_13164 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : 6 min tau : ev93_names min zeta : ev93_desc init : ev93_values end : set_ext_params_cpy work lda : gga_x_ev93_init work gga : NULL work mgga : NULL ---------------------------- Number : 193 File : gga_x_lag.c Codename : XC_GGA_X_LAG Kind : XC_EXCHANGE Description 1 : Local Airy Gas Family : XC_FAMILY_GGA References : Vitos2000_10046 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : NULL ---------------------------- Number : 130 File : gga_c_pbe.c Codename : XC_GGA_C_PBE Kind : XC_CORRELATION Description 1 : Perdew, Burke & Ernzerhof Description 2 : Perdew, Burke & Ernzerhof correlation Family : XC_FAMILY_GGA References : Perdew1996_3865 Perdew1996_3865_err Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-12 min grad : PBE_N_PAR min tau : pbe_names min zeta : pbe_desc init : pbe_values end : set_ext_params_cpy work lda : gga_c_pbe_init work gga : NULL work mgga : NULL ---------------------------- Number : 80 File : gga_c_bmk.c Codename : XC_GGA_C_N12 Kind : XC_CORRELATION Description 1 : Minnesota N12 functional Description 2 : N12 functional from Minnesota Family : XC_FAMILY_GGA References : Peverati2012_2310 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-14 min grad : BMK_N_PAR min tau : bmk_names min zeta : bmk_desc init : par_n12 end : set_ext_params_cpy work lda : gga_c_bmk_init work gga : NULL work mgga : NULL ---------------------------- Number : 557 File : gga_c_zvpbeint.c Codename : XC_GGA_C_ZVPBEINT Kind : XC_CORRELATION Description 1 : another spin-dependent correction to PBEint Family : XC_FAMILY_GGA References : Constantin2012_194105 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-10 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : gga_c_zvpbeint_init work gga : NULL work mgga : NULL ---------------------------- Number : 97 File : gga_c_hcth_a.c Codename : XC_GGA_C_HCTH_A Kind : XC_CORRELATION Description 1 : HCTH-A Family : XC_FAMILY_GGA References : Hamprecht1998_6264 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : NULL ---------------------------- Number : 523 File : gga_k_thakkar.c Codename : XC_GGA_K_THAKKAR Kind : XC_KINETIC Description 1 : Thakkar 1992 Family : XC_FAMILY_GGA References : Thakkar1992_6920 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : NULL ---------------------------- Number : 135 File : gga_c_am05.c Codename : XC_GGA_C_AM05 Kind : XC_CORRELATION Description 1 : Armiento & Mattsson 05 Description 2 : Armiento & Mattsson 05 correlation Family : XC_FAMILY_GGA References : Armiento2005_085108 Mattsson2008_084714 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-14 min grad : AM05_N_PAR min tau : am05_names min zeta : am05_desc init : am05_values end : set_ext_params_cpy work lda : gga_c_am05_init work gga : NULL work mgga : NULL ---------------------------- Number : 555 File : gga_c_gapc.c Codename : XC_GGA_C_GAPC Kind : XC_CORRELATION Description 1 : GapC Family : XC_FAMILY_GGA References : Fabiano2014_2016 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-10 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : NULL ---------------------------- Number : 103 File : gga_x_b86.c Codename : XC_GGA_X_B86 Kind : XC_EXCHANGE Description 1 : Becke 86 Description 2 : Becke 86 Xalpha,beta,gamma Family : XC_FAMILY_GGA References : Becke1986_4524 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : B86_N_PAR min tau : b86_names min zeta : b86_desc init : b86_values end : set_ext_params_cpy work lda : gga_x_b86_init work gga : NULL work mgga : NULL ---------------------------- Number : 516 File : gga_k_dk.c Codename : XC_GGA_K_DK Kind : XC_KINETIC Description 1 : DePristo and Kress Family : XC_FAMILY_GGA References : DePristo1987_438 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-14 min grad : N_PAR min tau : names min zeta : desc init : par_dk end : set_ext_params_cpy work lda : gga_k_dk_init work gga : NULL work mgga : NULL ---------------------------- Number : 99 File : gga_c_revtca.c Codename : XC_GGA_C_REVTCA Kind : XC_CORRELATION Description 1 : Tognetti, Cortona, Adamo (revised) Family : XC_FAMILY_GGA References : Tognetti2008_536 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-14 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : NULL ---------------------------- Number : 313 File : gga_c_ccdf.c Codename : XC_GGA_C_CCDF Kind : XC_CORRELATION Description 1 : ccDF: coupled-cluster motivated density functional Description 2 : ccDF, coupled-cluster based density functional Family : XC_FAMILY_GGA References : Margraf2019_244116 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-12 min grad : N_PAR min tau : names min zeta : desc init : par_ccdf end : set_ext_params_cpy work lda : gga_c_ccdf_init work gga : NULL work mgga : NULL ---------------------------- Number : 606 File : gga_c_zvpbeloc.c Codename : XC_GGA_C_ZVPBELOC Kind : XC_CORRELATION Description 1 : PBEloc variation with enhanced compatibility with exact exchange Family : XC_FAMILY_GGA References : Fabiano2015_122 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-10 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : NULL ---------------------------- Number : 196 File : gga_xc_th1.c Codename : XC_GGA_XC_TH_FL Kind : XC_EXCHANGE_CORRELATION Description 1 : Tozer and Handy v. FL Family : XC_FAMILY_GGA References : Tozer1997_183 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : N_PAR min tau : names min zeta : desc init : omega_TH_FL end : set_ext_params_cpy work lda : gga_xc_th1_init work gga : NULL work mgga : NULL ---------------------------- Number : 120 File : gga_x_am05.c Codename : XC_GGA_X_AM05 Kind : XC_EXCHANGE Description 1 : Armiento & Mattsson 05 Description 2 : Armiento & Mattsson 05 exchange Family : XC_FAMILY_GGA References : Armiento2005_085108 Mattsson2008_084714 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : AM05_N_PAR min tau : am05_names min zeta : am05_desc init : am05_values end : set_ext_params_cpy work lda : gga_x_am05_init work gga : NULL work mgga : NULL ---------------------------- Number : 39 File : gga_c_acgga.c Codename : XC_GGA_C_ACGGA Kind : XC_CORRELATION Description 1 : acGGA, asymptotically corrected GGA correlation Description 2 : acGGA, asymptotically corrected GGA Family : XC_FAMILY_GGA References : Cancio2018_084116 Burke2014_4834 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-14 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : NULL ---------------------------- Number : 591 File : gga_k_gds08.c Codename : XC_GGA_K_GDS08 Kind : XC_KINETIC Description 1 : Combined analytical theory with Monte Carlo sampling Family : XC_FAMILY_GGA References : Ghiringhelli2008_073104 Dimensionality : 3 Quantities : Other flags : XC_FLAGS_I_HAVE_ALL min dens : 1e-15 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : gga_k_gds08_init work gga : NULL work mgga : NULL ---------------------------- Number : 122 File : gga_x_mpbe.c Codename : XC_GGA_X_MPBE Kind : XC_EXCHANGE Description 1 : Adamo & Barone modification to PBE Family : XC_FAMILY_GGA References : Adamo2002_5933 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : gga_x_mpbe_init work gga : NULL work mgga : NULL ---------------------------- Number : 534 File : gga_c_sg4.c Codename : XC_GGA_C_SG4 Kind : XC_CORRELATION Description 1 : Semiclassical GGA at fourth order Family : XC_FAMILY_GGA References : Constantin2016_045126 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-12 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : NULL ---------------------------- Number : 530 File : gga_x_sfat.c Codename : XC_GGA_X_SFAT Kind : XC_EXCHANGE Description 1 : Short-range recipe for B88 functional - Yukawa Description 2 : short-range recipe for PBE functional Family : XC_FAMILY_GGA References : Savin1995_327 Akinaga2008_348 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : 1 min tau : omega_names min zeta : omega_desc init : omega_values end : set_ext_params_cpy_omega work lda : xc_gga_x_sfat_init work gga : NULL work mgga : NULL ---------------------------- Number : 168 File : gga_x_lspbe.c Codename : XC_GGA_X_LSPBE Kind : XC_EXCHANGE Description 1 : lsPBE, a PW91-like modification of PBE exchange Description 2 : PW91-like exchange with simple analytical form Family : XC_FAMILY_GGA References : PachecoKato2016_268 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : LSPBE_N_PAR min tau : lspbe_names min zeta : lspbe_desc init : lspbe_values end : lspbe_set_ext_params work lda : gga_x_lspbe_init work gga : NULL work mgga : NULL ---------------------------- Number : 87 File : gga_c_op_b88.c Codename : XC_GGA_C_OP_B88 Kind : XC_CORRELATION Description 1 : one-parameter progressive functional (B88 version) Family : XC_FAMILY_GGA References : Tsuneda1999_10664 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-14 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : NULL ---------------------------- Number : 246 File : gga_c_pbeloc.c Codename : XC_GGA_C_PBELOC Kind : XC_CORRELATION Description 1 : Semilocal dynamical correlation Family : XC_FAMILY_GGA References : Constantin2012_035130 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-11 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : NULL ---------------------------- Number : 129 File : gga_x_2d_pbe.c Codename : XC_GGA_X_2D_PBE Kind : XC_EXCHANGE Description 1 : Perdew, Burke & Ernzerhof in 2D Description 2 : Perdew, Burke & Ernzerhof exchange in 2D Family : XC_FAMILY_GGA References : Vilhena2014 Dimensionality : 2 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : NULL ---------------------------- Number : 117 File : gga_x_rpbe.c Codename : XC_GGA_X_RPBE Kind : XC_EXCHANGE Description 1 : Hammer, Hansen, and Norskov Description 2 : Hammer, Hansen & Norskov (PBE-like) Family : XC_FAMILY_GGA References : Hammer1999_7413 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : RPBE_N_PAR min tau : rpbe_names min zeta : rpbe_desc init : rpbe_values end : set_ext_params_cpy work lda : gga_x_rpbe_init work gga : NULL work mgga : NULL ---------------------------- Number : 46 File : gga_x_hjs_b88_v2.c Codename : XC_GGA_X_HJS_B88_V2 Kind : XC_EXCHANGE Description 1 : HJS screened exchange B88 corrected version Description 2 : HJS screened exchange corrected B88 version Family : XC_FAMILY_GGA References : Weintraub2009_754 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-6 min grad : N_PARS min tau : names min zeta : desc init : pars_B88_V2 end : set_ext_params_cpy_omega work lda : gga_x_hjs_init work gga : NULL work mgga : NULL ---------------------------- Number : 155 File : gga_xc_th2.c Codename : XC_GGA_XC_TH2 Kind : XC_EXCHANGE_CORRELATION Description 1 : Tozer and Handy v. 2 Family : XC_FAMILY_GGA References : Tozer1998_3162 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : NULL ---------------------------- Number : 85 File : gga_c_op_g96.c Codename : XC_GGA_C_OP_G96 Kind : XC_CORRELATION Description 1 : one-parameter progressive functional (G96 version) Family : XC_FAMILY_GGA References : Tsuneda1999_10664 Tsuneda1999_5656 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-14 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : NULL ---------------------------- Number : 69 File : gga_x_vmt84.c Codename : XC_GGA_X_VMT84_PBE Kind : XC_EXCHANGE Description 1 : VMT8,4 with constraint satisfaction with mu = mu_PBE Description 2 : VMT{8,4} with constraint satisfaction with mu = mu_PBE Family : XC_FAMILY_GGA References : Vela2012_144115 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : gga_x_vmt84_init work gga : NULL work mgga : NULL ---------------------------- Number : 169 File : gga_x_lsrpbe.c Codename : XC_GGA_X_LSRPBE Kind : XC_EXCHANGE Description 1 : lsRPBE, a PW91-like modification of RPBE Description 2 : PW91-like modification of RPBE Family : XC_FAMILY_GGA References : PachecoKato2016_268 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : LSRPBE_N_PAR min tau : lsrpbe_names min zeta : lsrpbe_desc init : lsrpbe_values end : lsrpbe_set_ext_params work lda : gga_x_lsrpbe_init work gga : NULL work mgga : NULL ---------------------------- Number : 101 File : gga_x_pbe.c Codename : XC_GGA_X_PBE Kind : XC_EXCHANGE Description 1 : Perdew, Burke & Ernzerhof Description 2 : Perdew, Burke & Ernzerhof exchange Family : XC_FAMILY_GGA References : Perdew1996_3865 Perdew1996_3865_err Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : PBE_N_PAR min tau : pbe_names min zeta : pbe_desc init : pbe_values end : set_ext_params_cpy work lda : gga_x_pbe_init work gga : NULL work mgga : NULL ---------------------------- Number : 142 File : gga_x_rge2.c Codename : XC_GGA_X_RGE2 Kind : XC_EXCHANGE Description 1 : Regularized PBE Family : XC_FAMILY_GGA References : Ruzsinszky2009_763 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : NULL ---------------------------- Number : 54 File : gga_k_apbeint.c Codename : XC_GGA_K_APBEINT Kind : XC_KINETIC Description 1 : interpolated version of APBE Family : XC_FAMILY_GGA References : Laricchia2011_2439 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : gga_k_apbe_init work gga : NULL work mgga : NULL ---------------------------- Number : 71 File : gga_x_vmt.c Codename : XC_GGA_X_VMT_PBE Kind : XC_EXCHANGE Description 1 : Vela, Medel, and Trickey with mu = mu_PBE Family : XC_FAMILY_GGA References : Vela2009_244103 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : gga_x_vmt_init work gga : NULL work mgga : NULL ---------------------------- Number : 622 File : gga_x_ityh_optx.c Codename : XC_GGA_X_ITYH_OPTX Kind : XC_EXCHANGE Description 1 : Short-range recipe for OPTX functional Description 2 : short-range OPTX functional Family : XC_FAMILY_GGA References : Handy2001_403 Iikura2001_3540 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : N_PAR min tau : names min zeta : desc init : values end : set_ext_params_cpy_omega work lda : xc_gga_x_ityh_optx_init work gga : NULL work mgga : NULL ---------------------------- Number : 291 File : gga_x_pbetrans.c Codename : XC_GGA_X_PBETRANS Kind : XC_EXCHANGE Description 1 : Gradient-regulated connection-based correction for the PBE exchange Description 2 : Gradient-based interpolation between PBE and revPBE Family : XC_FAMILY_GGA References : Bremond2016_1059 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : NULL ---------------------------- Number : 565 File : gga_c_cs1.c Codename : XC_GGA_C_CS1 Kind : XC_CORRELATION Description 1 : A dynamical correlation functional Family : XC_FAMILY_GGA References : Handy2002_5411 Proynov2006_436 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-20 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : NULL ---------------------------- Number : 160 File : gga_x_lb.c Codename : XC_GGA_X_LB Kind : XC_EXCHANGE Description 1 : van Leeuwen & Baerends Family : XC_FAMILY_GGA References : vanLeeuwen1994_2421 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : gga_lb_init work gga : NULL work mgga : NULL ---------------------------- Number : 109 File : gga_x_pw91.c Codename : XC_GGA_X_PW91 Kind : XC_EXCHANGE Description 1 : Perdew & Wang 91 Family : XC_FAMILY_GGA References : Perdew1991 Perdew1992_6671 Perdew1992_6671_err Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : PW91_N_PAR min tau : pw91_names min zeta : pw91_desc init : pw91_values end : set_ext_params_cpy work lda : gga_x_pw91_init work gga : NULL work mgga : NULL ---------------------------- Number : 285 File : gga_x_beefvdw.c Codename : XC_GGA_X_BEEFVDW Kind : XC_EXCHANGE Description 1 : BEEF-vdW exchange Family : XC_FAMILY_GGA References : Wellendorff2012_235149 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : NULL ---------------------------- Number : 100 File : gga_c_tca.c Codename : XC_GGA_C_TCA Kind : XC_CORRELATION Description 1 : Tognetti, Cortona, Adamo Family : XC_FAMILY_GGA References : Tognetti2008_034101 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-14 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : NULL ---------------------------- Number : 88 File : gga_c_ft97.c Codename : XC_GGA_C_FT97 Kind : XC_CORRELATION Description 1 : Filatov & Thiel correlation Family : XC_FAMILY_GGA References : Filatov1997_603 Filatov1997_847 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-14 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : NULL ---------------------------- Number : 623 File : gga_x_ityh_pbe.c Codename : XC_GGA_X_ITYH_PBE Kind : XC_EXCHANGE Description 1 : Short-range recipe for PBE functional Description 2 : short-range PBE functional Family : XC_FAMILY_GGA References : Perdew1996_3865 Perdew1996_3865_err Iikura2001_3540 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : N_PAR min tau : names min zeta : desc init : par_pbe end : set_ext_params_cpy_omega work lda : gga_x_ityh_pbe_init work gga : NULL work mgga : NULL ---------------------------- Number : 183 File : gga_x_ol2.c Codename : XC_GGA_X_OL2 Kind : XC_EXCHANGE Description 1 : Exchange form based on Ou-Yang and Levy v.2 Family : XC_FAMILY_GGA References : Fuentealba1995_31 OuYang1991_379 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : OL2_N_PAR min tau : ol2_names min zeta : ol2_desc init : ol2_values end : set_ext_params_cpy work lda : gga_x_ol2_init work gga : NULL work mgga : NULL ---------------------------- Number : 529 File : gga_x_ityh.c Codename : XC_GGA_X_ITYH Kind : XC_EXCHANGE Description 1 : Short-range recipe for B88 functional - erf Description 2 : short-range recipe B88 functionals - erf Family : XC_FAMILY_GGA References : Iikura2001_3540 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-14 min grad : 1 min tau : omega_names min zeta : omega_desc init : omega_values end : set_ext_params_cpy_omega work lda : xc_gga_x_ityh_init work gga : NULL work mgga : NULL ---------------------------- Number : 624 File : gga_c_lypr.c Codename : XC_GGA_C_LYPR Kind : XC_CORRELATION Description 1 : Short-range LYP by Ai, Fang, and Su Description 2 : Short-range LYP of Ai, Fang and Su Family : XC_FAMILY_GGA References : Ai2021_1207 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-14 min grad : LYPR_N_PAR min tau : lypr_names min zeta : lypr_desc init : lypr_values end : set_ext_params_cpy work lda : xc_gga_c_lypr_init work gga : NULL work mgga : NULL ---------------------------- Number : 98 File : gga_x_bpccac.c Codename : XC_GGA_X_BPCCAC Kind : XC_EXCHANGE Description 1 : BPCCAC (GRAC for the energy) Family : XC_FAMILY_GGA References : Bremond2012_1184 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : NULL ---------------------------- Number : 134 File : gga_c_pw91.c Codename : XC_GGA_C_PW91 Kind : XC_CORRELATION Description 1 : Perdew & Wang 91 Family : XC_FAMILY_GGA References : Perdew1991 Perdew1992_6671 Perdew1992_6671_err Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-12 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : NULL ---------------------------- Number : 165 File : gga_xc_edf1.c Codename : XC_GGA_XC_EDF1 Kind : XC_EXCHANGE_CORRELATION Description 1 : EDF1 Description 2 : Empirical functionals from Adamson, Gill, and Pople Family : XC_FAMILY_GGA References : Adamson1998_6 Dimensionality : 3 Quantities : Other flags : XC_FLAGS_I_HAVE_ALL min dens : 1e-15 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : gga_xc_edf1_init work gga : NULL work mgga : NULL ---------------------------- Number : 131 File : gga_c_lyp.c Codename : XC_GGA_C_LYP Kind : XC_CORRELATION Description 1 : Lee, Yang & Parr Family : XC_FAMILY_GGA References : Lee1988_785 Miehlich1989_200 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-14 min grad : LYP_N_PAR min tau : lyp_names min zeta : lyp_desc init : lyp_values end : set_ext_params_cpy work lda : xc_gga_c_lyp_init work gga : NULL work mgga : NULL ---------------------------- Number : 191 File : gga_x_htbs.c Codename : XC_GGA_X_HTBS Kind : XC_EXCHANGE Description 1 : Haas, Tran, Blaha, and Schwarz Family : XC_FAMILY_GGA References : Haas2011_205117 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : NULL ---------------------------- Number : 106 File : gga_x_b88.c Codename : XC_GGA_X_B88 Kind : XC_EXCHANGE Description 1 : Becke 88 Family : XC_FAMILY_GGA References : Becke1988_3098 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : B88_N_PAR min tau : b88_names min zeta : b88_desc init : b88_values end : set_ext_params_cpy work lda : gga_x_b88_init work gga : NULL work mgga : NULL ---------------------------- Number : 218 File : gga_k_rational_p.c Codename : XC_GGA_K_RATIONAL_P Kind : XC_KINETIC Description 1 : RATIONAL^p by Lehtomaki and Lopez-Acevedo (by default p=3/2, C2=0.7687) Description 2 : Lehtomaki and Lopez-Acevedo Family : XC_FAMILY_GGA References : Lehtomaki2019_165111 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : N_PAR min tau : names min zeta : desc init : par_p32 end : set_ext_params_cpy work lda : gga_k_rational_p_init work gga : NULL work mgga : NULL ---------------------------- Number : 107 File : gga_x_g96.c Codename : XC_GGA_X_G96 Kind : XC_EXCHANGE Description 1 : Gill 96 Family : XC_FAMILY_GGA References : Gill1996_433 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : NULL ---------------------------- Number : 166 File : gga_xc_1w.c Codename : XC_GGA_XC_XLYP Kind : XC_EXCHANGE_CORRELATION Description 1 : XLYP Description 2 : XLYP functional Family : XC_FAMILY_GGA References : Xu2004_2673 Dimensionality : 3 Quantities : Other flags : XC_FLAGS_I_HAVE_ALL min dens : 1e-15 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : gga_xc_xlyp_init work gga : NULL work mgga : NULL ---------------------------- Number : 613 File : gga_k_lkt.c Codename : XC_GGA_K_LKT Kind : XC_KINETIC Description 1 : Luo-Karasiev-Trickey GGA kinetic Description 2 : Luo-Karasiev-Trickey kinetic GGA Family : XC_FAMILY_GGA References : Luo2018_041111 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : N_PAR min tau : names min zeta : desc init : lkt_val end : set_ext_params_cpy work lda : gga_k_lkt_init work gga : NULL work mgga : NULL ---------------------------- Number : 180 File : gga_x_ncap.c Codename : XC_GGA_X_NCAP Kind : XC_EXCHANGE Description 1 : Nearly correct asymptotic potential Family : XC_FAMILY_GGA References : Carmona2019_303 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : NCAP_N_PAR min tau : ncap_names min zeta : ncap_desc init : ncap_values end : set_ext_params_cpy work lda : gga_x_ncap_init work gga : NULL work mgga : NULL ---------------------------- Number : 137 File : gga_c_lm.c Codename : XC_GGA_C_LM Kind : XC_CORRELATION Description 1 : Langreth & Mehl Description 2 : Langreth and Mehl correlation Family : XC_FAMILY_GGA References : Langreth1981_446 Hu1985_391 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-12 min grad : N_PAR min tau : names min zeta : desc init : par_lm end : set_ext_params_cpy work lda : gga_c_lm_init work gga : NULL work mgga : NULL ---------------------------- Number : 57 File : gga_k_meyer.c Codename : XC_GGA_K_MEYER Kind : XC_KINETIC Description 1 : Meyer, Wang, and Young Family : XC_FAMILY_GGA References : Meyer1976_898 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : NULL ---------------------------- Number : 539 File : gga_x_pbepow.c Codename : XC_GGA_X_PBEPOW Kind : XC_EXCHANGE Description 1 : PBE power Family : XC_FAMILY_GGA References : Bremond2016_244102 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-12 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : NULL ---------------------------- Number : 104 File : gga_x_herman.c Codename : XC_GGA_X_HERMAN Kind : XC_EXCHANGE Description 1 : Herman Xalphabeta GGA Description 2 : Herman et al original GGA Family : XC_FAMILY_GGA References : Herman1969_807 Herman1969_827 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : NULL ---------------------------- Number : 262 File : gga_c_op_pw91.c Codename : XC_GGA_C_OP_PW91 Kind : XC_CORRELATION Description 1 : one-parameter progressive functional (PW91 version) Family : XC_FAMILY_GGA References : Tsuneda1999_10664 Tsuneda1999_5656 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : /* This functional is ridiculously sensitive to the density threshold and will give ridiculously low or high energies for too low thresholds. Due to the sensitivity min grad : it's not clear what the cutoff should even be min tau : since the energy doesn't converge at any point. 1e-10 is a decent lower limit min zeta : since anything below that blows up atomic correlation energies init : even though Li is already wrong with this value. */ 1e-10 end : 0 work lda : NULL work gga : NULL work mgga : NULL ---------------------------- Number : 556 File : gga_c_gaploc.c Codename : XC_GGA_C_GAPLOC Kind : XC_CORRELATION Description 1 : Gaploc Family : XC_FAMILY_GGA References : Fabiano2014_2016 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : NULL ---------------------------- Number : 298 File : gga_x_chachiyo.c Codename : XC_GGA_X_CHACHIYO Kind : XC_EXCHANGE Description 1 : Chachiyo exchange Family : XC_FAMILY_GGA References : Chachiyo2020_3485 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : NULL ---------------------------- Number : 495 File : gga_x_s12.c Codename : XC_GGA_X_S12G Kind : XC_EXCHANGE Description 1 : Swart 2012 GGA exchange Family : XC_FAMILY_GGA References : Swart2013_166 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : S12G_N_PAR min tau : s12g_names min zeta : s12g_desc init : s12g_values end : set_ext_params_cpy work lda : gga_x_s12_init work gga : NULL work mgga : NULL ---------------------------- Number : 153 File : gga_c_wi.c Codename : XC_GGA_C_WI0 Kind : XC_CORRELATION Description 1 : Wilson & Ivanov initial version Family : XC_FAMILY_GGA References : Wilson1998_523 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-14 min grad : N_PAR min tau : names min zeta : desc init : wi0_par end : set_ext_params_cpy work lda : gga_c_wi_init work gga : NULL work mgga : NULL ---------------------------- Number : 114 File : gga_x_ft97.c Codename : XC_GGA_X_FT97_A Kind : XC_EXCHANGE Description 1 : Filatov & Thiel 97 (version A) Family : XC_FAMILY_GGA References : Filatov1997_847 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : FT97_N_PAR min tau : ft97_names min zeta : ft97_desc init : ft97a_values end : set_ext_params_cpy work lda : gga_x_ft97_init work gga : NULL work mgga : NULL ---------------------------- Number : 128 File : gga_x_2d_b86.c Codename : XC_GGA_X_2D_B86 Kind : XC_EXCHANGE Description 1 : Becke 86 in 2D Description 2 : Becke 86 Xalpha, beta, gamma Family : XC_FAMILY_GGA References : Vilhena2014 Dimensionality : 2 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : NULL ---------------------------- Number : 561 File : gga_c_w94.c Codename : XC_GGA_C_W94 Kind : XC_CORRELATION Description 1 : Wilson 94 (Eq. 25) Family : XC_FAMILY_GGA References : Wilson1994_337 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-14 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : NULL ---------------------------- Number : 598 File : mgga_xc_b98.c Codename : XC_HYB_MGGA_XC_B98 Kind : XC_EXCHANGE_CORRELATION Description 1 : Becke 98 Family : XC_FAMILY_HYB_MGGA References : Becke1998_2092 Dimensionality : 3 Quantities : Other flags : XC_FLAGS_NEEDS_LAPLACIAN MAPLE2C_FLAGS min dens : 1e-15 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : hyb_mgga_xc_b98_init work gga : NULL work mgga : NULL ---------------------------- Number : 398 File : mgga_c_b94.c Codename : XC_HYB_MGGA_XC_B94_HYB Kind : XC_EXCHANGE_CORRELATION Description 1 : Becke 1994 hybrid meta-GGA Description 2 : Hybrid meta-GGA by Becke Family : XC_FAMILY_HYB_MGGA References : Becke1994_625 Dimensionality : 3 Quantities : Other flags : XC_FLAGS_NEEDS_LAPLACIAN MAPLE2C_FLAGS min dens : 1e-14 min grad : N_PAR_HYB min tau : names_hyb min zeta : desc_hyb init : par_b94_hyb end : hyb_mgga_xc_b94_hyb_set_ext_params work lda : hyb_mgga_xc_b94_hyb_init work gga : NULL work mgga : NULL ---------------------------- Number : 566 File : hyb_mgga_xc_kcis.c Codename : XC_HYB_MGGA_XC_MPW1KCIS Kind : XC_EXCHANGE_CORRELATION Description 1 : MPW1KCIS for barrier heights Description 2 : Modified Perdew-Wang + KCIS hybrid Family : XC_FAMILY_HYB_MGGA References : Zhao2005_2012 Dimensionality : 3 Quantities : Other flags : XC_FLAGS_I_HAVE_ALL min dens : 1e-15 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : hyb_mgga_xc_kcis_init work gga : NULL work mgga : NULL ---------------------------- Number : 36 File : hyb_mgga_x_dldf.c Codename : XC_HYB_MGGA_X_DLDF Kind : XC_EXCHANGE Description 1 : Dispersionless Density Functional Family : XC_FAMILY_HYB_MGGA References : Pernal2009_263201 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : mgga_x_dldf_init work gga : NULL work mgga : NULL ---------------------------- Number : 695 File : mgga_x_edmgga.c Codename : XC_HYB_MGGA_XC_EDMGGAH Kind : XC_EXCHANGE_CORRELATION Description 1 : EDMGGA hybrid Description 2 : Tao 2001 hybrid Family : XC_FAMILY_HYB_MGGA References : Tao2002_2335 Dimensionality : 3 Quantities : Other flags : XC_FLAGS_NEEDS_LAPLACIAN XC_FLAGS_I_HAVE_ALL XC_FLAGS_DEVELOPMENT min dens : 1e-14 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : hyb_mgga_xc_edmggah_init work gga : NULL work mgga : NULL ---------------------------- Number : 440 File : hyb_mgga_xc_b88b95.c Codename : XC_HYB_MGGA_XC_B88B95 Kind : XC_EXCHANGE_CORRELATION Description 1 : Mixture of B88 with BC95 (B1B95) Family : XC_FAMILY_HYB_MGGA References : Becke1996_1040 Dimensionality : 3 Quantities : Other flags : XC_FLAGS_I_HAVE_ALL min dens : 1e-15 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : xc_hyb_mgga_xc_b88b95_init work gga : NULL work mgga : NULL ---------------------------- Number : 531 File : hyb_mgga_xc_wb97mv.c Codename : XC_HYB_MGGA_XC_WB97M_V Kind : XC_EXCHANGE_CORRELATION Description 1 : wB97M-V exchange-correlation functional Description 2 : Mardirossian and Head-Gordon Family : XC_FAMILY_HYB_MGGA References : Mardirossian2016_214110 Dimensionality : 3 Quantities : Other flags : XC_FLAGS_HYB_CAM XC_FLAGS_VV10 MAPLE2C_FLAGS min dens : 1e-13 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : hyb_mgga_xc_wb97mv_init work gga : NULL work mgga : NULL ---------------------------- Number : 264 File : mgga_x_scan.c Codename : XC_HYB_MGGA_X_SCAN0 Kind : XC_EXCHANGE Description 1 : SCAN hybrid exchange (SCAN0) Description 2 : SCAN hybrid exchange Family : XC_FAMILY_HYB_MGGA References : Hui2016_044114 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : N_PAR_SCAN0 min tau : scan0_names min zeta : scan0_desc init : scan0_pars end : scan0_set_ext_params work lda : hyb_mgga_x_scan0_init work gga : NULL work mgga : NULL ---------------------------- Number : 705 File : hyb_mgga_x_js18.c Codename : XC_HYB_MGGA_X_JS18 Kind : XC_EXCHANGE Description 1 : Jana and Samal 2018, screened range-separated TM exchange Description 2 : a screened version of TM Family : XC_FAMILY_HYB_MGGA References : Jana2018_8999 Dimensionality : 3 Quantities : Other flags : XC_FLAGS_HYB_CAM MAPLE2C_FLAGS min dens : 1e-14 min grad : JS18_N_PAR min tau : js18_names min zeta : js18_desc init : par_js18 end : set_ext_params_cpy_cam_sr work lda : hyb_mgga_x_js18_init work gga : NULL work mgga : NULL ---------------------------- Number : 474 File : hyb_mgga_x_mvsh.c Codename : XC_HYB_MGGA_X_MVSH Kind : XC_EXCHANGE Description 1 : MVSh hybrid exchange functional Description 2 : MVSh hybrid Family : XC_FAMILY_HYB_MGGA References : Sun2015_685 Dimensionality : 3 Quantities : Other flags : XC_FLAGS_I_HAVE_ALL min dens : 1e-15 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : hyb_mgga_x_mvsh_init work gga : NULL work mgga : NULL ---------------------------- Number : 457 File : hyb_mgga_xc_tpssh.c Codename : XC_HYB_MGGA_XC_TPSSH Kind : XC_EXCHANGE_CORRELATION Description 1 : TPSSh Description 2 : TPSS hybrid Family : XC_FAMILY_HYB_MGGA References : Staroverov2003_12129 Dimensionality : 3 Quantities : Other flags : XC_FLAGS_I_HAVE_ALL min dens : 1e-15 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : hyb_mgga_xc_tpssh_init work gga : NULL work mgga : NULL ---------------------------- Number : 297 File : mgga_x_m11.c Codename : XC_HYB_MGGA_X_M11 Kind : XC_EXCHANGE Description 1 : Minnesota M11 hybrid exchange functional Description 2 : M11 hybrid exchange functional from Minnesota Family : XC_FAMILY_HYB_MGGA References : Peverati2011_2810 Dimensionality : 3 Quantities : Other flags : XC_FLAGS_HYB_CAM MAPLE2C_FLAGS min dens : 1e-11 min grad : N_PAR min tau : names min zeta : desc init : par_m11 end : set_ext_params_cpy_cam work lda : mgga_x_m11_init work gga : NULL work mgga : NULL ---------------------------- Number : 563 File : mgga_c_kcis.c Codename : XC_HYB_MGGA_XC_B0KCIS Kind : XC_EXCHANGE_CORRELATION Description 1 : Hybrid based on KCIS Family : XC_FAMILY_HYB_MGGA References : Toulouse2002_10465 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-14 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : xc_hyb_mgga_xc_b0kcis_init work gga : NULL work mgga : NULL ---------------------------- Number : 295 File : mgga_x_m08.c Codename : XC_HYB_MGGA_X_M08_HX Kind : XC_EXCHANGE Description 1 : Minnesota M08-HX hybrid exchange functional Description 2 : M08-HX exchange functional from Minnesota Family : XC_FAMILY_HYB_MGGA References : Zhao2008_1849 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : N_PAR min tau : names min zeta : desc init : par_m08_hx end : set_ext_params_cpy_exx work lda : mgga_x_m08_init work gga : NULL work mgga : NULL ---------------------------- Number : 706 File : hyb_mgga_x_pjs18.c Codename : XC_HYB_MGGA_X_PJS18 Kind : XC_EXCHANGE Description 1 : Patra, Jana and Samal 2018, screened range-separated TM exchange Description 2 : a screened version of TM Family : XC_FAMILY_HYB_MGGA References : Patra2018_8991 Dimensionality : 3 Quantities : Other flags : XC_FLAGS_HYB_CAM MAPLE2C_FLAGS min dens : 1e-14 min grad : PJS18_N_PAR min tau : pjs18_names min zeta : pjs18_desc init : par_pjs18 end : set_ext_params_cpy_lc work lda : hyb_mgga_x_pjs18_init work gga : NULL work mgga : NULL ---------------------------- Number : 224 File : mgga_x_ms.c Codename : XC_HYB_MGGA_X_MS2H Kind : XC_EXCHANGE Description 1 : MS2 hybrid exchange of Sun, et al Family : XC_FAMILY_HYB_MGGA References : Sun2013_044113 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : hyb_mgga_x_ms2h_init work gga : NULL work mgga : NULL ---------------------------- Number : 248 File : mgga_x_mn12.c Codename : XC_HYB_MGGA_X_MN12_SX Kind : XC_EXCHANGE Description 1 : Minnesota MN12-SX hybrid exchange functional Description 2 : MN12-SX hybrid exchange functional from Minnesota Family : XC_FAMILY_HYB_MGGA References : Peverati2012_16187 Dimensionality : 3 Quantities : Other flags : XC_FLAGS_HYB_CAM MAPLE2C_FLAGS min dens : 1e-15 min grad : N_PAR_C min tau : names_c min zeta : desc_c init : par_mn12_sx end : set_ext_params_cpy_cam work lda : mgga_x_mn12_init work gga : NULL work mgga : NULL ---------------------------- Number : 444 File : mgga_x_m06l.c Codename : XC_HYB_MGGA_X_M06_HF Kind : XC_EXCHANGE Description 1 : Minnesota M06-HF hybrid exchange functional Description 2 : M06-HF hybrid exchange functional from Minnesota Family : XC_FAMILY_HYB_MGGA References : Zhao2006_13126 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : N_PAR_HYB min tau : hyb_names min zeta : hyb_desc init : par_m06hf end : set_ext_params_cpy_exx work lda : mgga_x_m06l_init work gga : NULL work mgga : NULL ---------------------------- Number : 279 File : mgga_x_tau_hcth.c Codename : XC_HYB_MGGA_X_BMK Kind : XC_EXCHANGE Description 1 : Boese-Martin for kinetics Family : XC_FAMILY_HYB_MGGA References : Boese2004_3405 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : N_PAR_HYB min tau : hyb_names min zeta : hyb_desc init : BMK_val end : set_ext_params_cpy_exx work lda : mgga_x_tau_hcth_init work gga : NULL work mgga : NULL ---------------------------- Number : 438 File : hyb_mgga_x_m05.c Codename : XC_HYB_MGGA_X_M05 Kind : XC_EXCHANGE Description 1 : Minnesota M05 hybrid exchange functional Description 2 : M05 hybrid exchange functional from Minnesota Family : XC_FAMILY_HYB_MGGA References : Zhao2005_161103 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : N_PAR min tau : names min zeta : desc init : par_m05 end : set_ext_params_cpy_exx work lda : mgga_x_m05_init work gga : NULL work mgga : NULL ---------------------------- Number : 631 File : mgga_k_csk_loc.c Codename : XC_MGGA_K_CSK_LOC1 Kind : XC_KINETIC Description 1 : mGGAloc-rev functional by Cancio, Stewart, and Kuna (a=1) Family : XC_FAMILY_MGGA References : Cancio2016_084107 Dimensionality : 3 Quantities : Other flags : XC_FLAGS_NEEDS_LAPLACIAN MAPLE2C_FLAGS min dens : 1e-15 min grad : CSK_N_PAR min tau : csk_names min zeta : csk_desc init : csk1_values end : set_ext_params_cpy work lda : mgga_k_csk_loc_init work gga : NULL work mgga : NULL ---------------------------- Number : 543 File : mgga_k_pc07.c Codename : XC_MGGA_K_PC07 Kind : XC_KINETIC Description 1 : Perdew and Constantin 2007 Family : XC_FAMILY_MGGA References : Perdew2007_155109 Dimensionality : 3 Quantities : Other flags : XC_FLAGS_DEVELOPMENT XC_FLAGS_NEEDS_LAPLACIAN MAPLE2C_FLAGS min dens : 1e-15 min grad : PC07_N_PAR min tau : pc07_names min zeta : pc07_desc init : pc07_values end : set_ext_params_cpy work lda : mgga_k_pc07_init work gga : NULL work mgga : NULL ---------------------------- Number : 42 File : mgga_xc_zlp.c Codename : XC_MGGA_XC_ZLP Kind : XC_EXCHANGE_CORRELATION Description 1 : Zhao, Levy & Parr, Eq. (21) Family : XC_FAMILY_MGGA References : Zhao1993_918 Dimensionality : 3 Quantities : Other flags : XC_FLAGS_NEEDS_LAPLACIAN MAPLE2C_FLAGS min dens : 1e-15 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : NULL ---------------------------- Number : 586 File : mgga_x_br89_explicit.c Codename : XC_MGGA_X_BR89_EXPLICIT Kind : XC_EXCHANGE Description 1 : Becke-Roussel 89 with an explicit inversion of x(y), gamma = 0.8 Family : XC_FAMILY_MGGA References : Becke1989_3761 Proynov2008_103 Dimensionality : 3 Quantities : Other flags : XC_FLAGS_NEEDS_LAPLACIAN MAPLE2C_FLAGS min dens : 1.0e-12 min grad : BR89_N_PAR min tau : br89_names min zeta : br89_desc init : br89_values end : set_ext_params_cpy work lda : mgga_x_br89_init work gga : NULL work mgga : NULL ---------------------------- Number : 300 File : mgga_x_msb.c Codename : XC_MGGA_X_MS2B Kind : XC_EXCHANGE Description 1 : MS2beta exchange of Furness and Sun Description 2 : MS2beta exchange by Furness and Sun Family : XC_FAMILY_MGGA References : Furness2019_041119 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : mgga_x_msb_init work gga : NULL work mgga : NULL ---------------------------- Number : 229 File : mgga_xc_cc06.c Codename : XC_MGGA_XC_CC06 Kind : XC_EXCHANGE_CORRELATION Description 1 : Cancio and Chou 2006 Family : XC_FAMILY_MGGA References : Cancio2006_081202 Dimensionality : 3 Quantities : Other flags : XC_FLAGS_NEEDS_LAPLACIAN MAPLE2C_FLAGS min dens : 1e-15 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : NULL ---------------------------- Number : 391 File : mgga_c_rregtm.c Codename : XC_MGGA_C_RREGTM Kind : XC_CORRELATION Description 1 : Revised regTM correlation by Jana et al Description 2 : revised regTM by Jana et al Family : XC_FAMILY_MGGA References : Jana2021_024103 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : NULL ---------------------------- Number : 643 File : mgga_c_rmggac.c Codename : XC_MGGA_C_RMGGAC Kind : XC_CORRELATION Description 1 : Revised correlation energy for MGGAC exchange functional Family : XC_FAMILY_MGGA References : Jana2021_063007 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : NULL ---------------------------- Number : 699 File : mgga_c_ltapw.c Codename : XC_MGGA_C_HLTAPW Kind : XC_CORRELATION Description 1 : Half-and-half meta-LDAized PW correlation by Lehtola and Marques Description 2 : Meta-GGAized PW Family : XC_FAMILY_MGGA References : Lehtola2021_943 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : 1 min tau : names min zeta : desc init : ltapw_values end : set_ext_params_cpy work lda : mgga_c_ltapw_init work gga : NULL work mgga : NULL ---------------------------- Number : 644 File : mgga_x_mcml.c Codename : XC_MGGA_X_MCML Kind : XC_EXCHANGE Description 1 : MCML exchange Family : XC_FAMILY_MGGA References : Brown2021_2004 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-14 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : NULL ---------------------------- Number : 609 File : mgga_x_2d_js17.c Codename : XC_MGGA_X_2D_JS17 Kind : XC_EXCHANGE Description 1 : JS17 meta-GGA for 2D Family : XC_FAMILY_MGGA References : Jana2017_4804 Dimensionality : 2 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : NULL ---------------------------- Number : 617 File : mgga_k_lk.c Codename : XC_MGGA_K_L04 Kind : XC_KINETIC Description 1 : L0.4 by Laricchia et al Family : XC_FAMILY_MGGA References : Laricchia2014_164 Dimensionality : 3 Quantities : Other flags : XC_FLAGS_NEEDS_LAPLACIAN MAPLE2C_FLAGS min dens : 1e-15 min grad : N_PAR min tau : names min zeta : desc init : par_l04 end : set_ext_params_cpy work lda : mgga_k_lk_init work gga : NULL work mgga : NULL ---------------------------- Number : 299 File : mgga_x_rtpss.c Codename : XC_MGGA_X_RTPSS Kind : XC_EXCHANGE Description 1 : TPSS for surface adsorption Description 2 : Revised TPSS exchange by Garza, Bell and Head-Gordon Family : XC_FAMILY_MGGA References : Garza2018_3083 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : RTPSS_N_PAR min tau : rtpss_names min zeta : rtpss_desc init : rtpss_values end : set_ext_params_cpy work lda : mgga_x_rtpss_init work gga : NULL work mgga : NULL ---------------------------- Number : 397 File : mgga_c_b94.c Codename : XC_MGGA_C_B94 Kind : XC_CORRELATION Description 1 : Becke 1994 meta-GGA correlation Description 2 : Meta-GGA correlation by Becke Family : XC_FAMILY_MGGA References : Becke1994_625 Dimensionality : 3 Quantities : Other flags : XC_FLAGS_NEEDS_LAPLACIAN MAPLE2C_FLAGS min dens : 1e-14 min grad : N_PAR min tau : names min zeta : desc init : par_b94 end : set_ext_params_cpy work lda : mgga_c_b94_init work gga : NULL work mgga : NULL ---------------------------- Number : 697 File : mgga_x_mbrxh_bg.c Codename : XC_MGGA_X_MBRXH_BG Kind : XC_EXCHANGE Description 1 : Modified Becke-Roussel for band gaps - hydrogen hole Family : XC_FAMILY_MGGA References : Patra2019_045147 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS XC_FLAGS_DEVELOPMENT min dens : 1.0e-12 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : NULL ---------------------------- Number : 226 File : mgga_x_m11_l.c Codename : XC_MGGA_X_M11_L Kind : XC_EXCHANGE Description 1 : Minnesota M11-L exchange functional Description 2 : M11-L exchange functional from Minnesota Family : XC_FAMILY_MGGA References : Peverati2012_117 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-13 min grad : N_PAR min tau : names min zeta : desc init : par_m11_l end : set_ext_params_cpy_omega work lda : mgga_x_m11_l_init work gga : NULL work mgga : NULL ---------------------------- Number : 629 File : mgga_k_csk.c Codename : XC_MGGA_K_CSK1 Kind : XC_KINETIC Description 1 : mGGA-rev functional by Cancio, Stewart, and Kuna (a=1) Family : XC_FAMILY_MGGA References : Cancio2016_084107 Dimensionality : 3 Quantities : Other flags : XC_FLAGS_NEEDS_LAPLACIAN MAPLE2C_FLAGS min dens : 1e-15 min grad : CSK_N_PAR min tau : csk_names min zeta : csk_desc init : csk1_values end : set_ext_params_cpy work lda : mgga_k_csk_init work gga : NULL work mgga : NULL ---------------------------- Number : 231 File : mgga_c_tpss.c Codename : XC_MGGA_C_TPSS Kind : XC_CORRELATION Description 1 : Tao, Perdew, Staroverov & Scuseria Description 2 : Tao, Perdew, Staroverov & Scuseria correlation Family : XC_FAMILY_MGGA References : Tao2003_146401 Perdew2004_6898 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : TPSS_N_PAR min tau : tpss_names min zeta : tpss_desc init : tpss_values end : set_ext_params_cpy work lda : mgga_c_tpss_init work gga : NULL work mgga : NULL ---------------------------- Number : 718 File : mgga_x_r2scanl.c Codename : XC_MGGA_X_R2SCANL Kind : XC_EXCHANGE Description 1 : Deorbitalized re-regularized SCAN (r2SCAN-L) exchange Description 2 : Deorbitalized r^2SCAN exchange Family : XC_FAMILY_MGGA References : Mejia2020_121109 Furness2020_8208 Furness2020_9248 Dimensionality : 3 Quantities : Other flags : XC_FLAGS_NEEDS_LAPLACIAN XC_FLAGS_I_HAVE_ALL min dens : 1e-15 min grad : N_PAR min tau : names min zeta : desc init : par_r2scanl end : r2scanl_set_ext_params work lda : mgga_x_r2scanl_init work gga : NULL work mgga : NULL ---------------------------- Number : 638 File : mgga_c_kcisk.c Codename : XC_MGGA_C_KCISK Kind : XC_CORRELATION Description 1 : Krieger, Chen, and Kurth Family : XC_FAMILY_MGGA References : Rey1998_581 Krieger1999_463 Krieger2001_48 Kurth1999_889 Toulouse2002_10465 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-14 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : NULL ---------------------------- Number : 700 File : mgga_x_scanl.c Codename : XC_MGGA_X_SCANL Kind : XC_EXCHANGE Description 1 : Deorbitalized SCAN (SCAN-L) exchange Description 2 : Deorbitalized SCAN exchange Family : XC_FAMILY_MGGA References : Mejia2017_052512 Mejia2018_115161 Sun2015_036402 Dimensionality : 3 Quantities : Other flags : XC_FLAGS_NEEDS_LAPLACIAN XC_FLAGS_I_HAVE_ALL min dens : 1e-15 min grad : N_PAR min tau : names min zeta : desc init : par_scanl end : set_ext_params work lda : mgga_x_scanl_init work gga : NULL work mgga : NULL ---------------------------- Number : 702 File : mgga_c_scanl.c Codename : XC_MGGA_C_SCANL Kind : XC_CORRELATION Description 1 : Deorbitalized SCAN (SCAN-L) correlation Description 2 : SCAN correlation Family : XC_FAMILY_MGGA References : Mejia2017_052512 Mejia2018_115161 Sun2015_036402 Dimensionality : 3 Quantities : Other flags : XC_FLAGS_NEEDS_LAPLACIAN XC_FLAGS_I_HAVE_ALL min dens : 1e-15 min grad : N_PAR_SCANL min tau : names min zeta : desc init : par_scanl end : scanl_set_ext_params work lda : mgga_c_scanl_init work gga : NULL work mgga : NULL ---------------------------- Number : 576 File : mgga_x_pbe_gx.c Codename : XC_MGGA_X_PBE_GX Kind : XC_EXCHANGE Description 1 : PBE-GX functional of Loos Family : XC_FAMILY_MGGA References : Loos2017_114108 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : NULL ---------------------------- Number : 582 File : mgga_c_revscan.c Codename : XC_MGGA_C_REVSCAN Kind : XC_CORRELATION Description 1 : revised SCAN Description 2 : revised SCAN correlation Family : XC_FAMILY_MGGA References : Mezei2018_2469 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : NULL ---------------------------- Number : 225 File : mgga_x_th.c Codename : XC_MGGA_X_TH Kind : XC_EXCHANGE Description 1 : Tsuneda and Hirao Family : XC_FAMILY_MGGA References : Tsuneda2000_15527 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS XC_FLAGS_DEVELOPMENT min dens : 1e-15 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : NULL ---------------------------- Number : 256 File : mgga_x_jk.c Codename : XC_MGGA_X_JK Kind : XC_EXCHANGE Description 1 : Jemmer-Knowles meta-GGA exchange Family : XC_FAMILY_MGGA References : Jemmer1995_3571 Dimensionality : 3 Quantities : Other flags : XC_FLAGS_NEEDS_LAPLACIAN MAPLE2C_FLAGS min dens : 1e-15 min grad : N_PAR min tau : names min zeta : desc init : jk_values end : set_ext_params_cpy work lda : mgga_x_jk_init work gga : NULL work mgga : NULL ---------------------------- Number : 288 File : mgga_xc_hle17.c Codename : XC_MGGA_XC_HLE17 Kind : XC_EXCHANGE_CORRELATION Description 1 : high local exchange 2017 Family : XC_FAMILY_MGGA References : Verma2017_7144 Dimensionality : 3 Quantities : Other flags : XC_FLAGS_I_HAVE_ALL min dens : 1e-15 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : mgga_xc_hle17_init work gga : NULL work mgga : NULL ---------------------------- Number : 686 File : mgga_x_edmgga.c Codename : XC_MGGA_X_EDMGGA Kind : XC_EXCHANGE Description 1 : Tao 2001 Family : XC_FAMILY_MGGA References : Tao2001_3519 Dimensionality : 3 Quantities : Other flags : XC_FLAGS_NEEDS_LAPLACIAN MAPLE2C_FLAGS XC_FLAGS_DEVELOPMENT min dens : 1e-14 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : NULL ---------------------------- Number : 687 File : mgga_x_gdme.c Codename : XC_MGGA_X_GDME_NV Kind : XC_EXCHANGE Description 1 : Generalized density-matrix with a=1/2 Family : XC_FAMILY_MGGA References : Negele1972_1472 Koehl1996_835 Dimensionality : 3 Quantities : Other flags : XC_FLAGS_NEEDS_LAPLACIAN MAPLE2C_FLAGS min dens : 1e-15 min grad : GDME_N_PAR min tau : gdme_names min zeta : gdme_desc init : gdme_nv_values end : set_ext_params_cpy work lda : mgga_x_gdme_init work gga : NULL work mgga : NULL ---------------------------- Number : 239 File : mgga_c_pkzb.c Codename : XC_MGGA_C_PKZB Kind : XC_CORRELATION Description 1 : Perdew, Kurth, Zupan, and Blaha Family : XC_FAMILY_MGGA References : Perdew1999_2544 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-13 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : NULL ---------------------------- Number : 211 File : mgga_x_2d_prp10.c Codename : XC_MGGA_X_2D_PRHG07_PRP10 Kind : XC_EXCHANGE Description 1 : PRHG07 with Pittalis-Rasanen-Proetto 2010 correction Description 2 : PRGH07 with PRP10 correction Family : XC_FAMILY_MGGA References : Pittalis2007_235314 Pittalis2010_115108 Dimensionality : 2 Quantities : Other flags : XC_FLAGS_DEVELOPMENT XC_FLAGS_NEEDS_LAPLACIAN MAPLE2C_FLAGS min dens : 1.0e-23 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : NULL ---------------------------- Number : 498 File : mgga_c_r2scan.c Codename : XC_MGGA_C_R2SCAN Kind : XC_CORRELATION Description 1 : Re-regularized SCAN correlation by Furness et al Description 2 : Re-regularized SCAN correlation Family : XC_FAMILY_MGGA References : Furness2020_8208 Furness2020_9248 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : N_PAR min tau : names min zeta : desc init : r2scan_values end : set_ext_params_cpy work lda : mgga_c_r2scan_init work gga : NULL work mgga : NULL ---------------------------- Number : 213 File : mgga_x_pkzb.c Codename : XC_MGGA_X_PKZB Kind : XC_EXCHANGE Description 1 : Perdew, Kurth, Zupan, and Blaha Family : XC_FAMILY_MGGA References : Perdew1999_2544 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : NULL ---------------------------- Number : 493 File : mgga_x_rscan.c Codename : XC_MGGA_X_RSCAN Kind : XC_EXCHANGE Description 1 : Regularized SCAN exchange by Bartok and Yates Description 2 : Regularized SCAN exchange Family : XC_FAMILY_MGGA References : Bartok2019_161101 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-11 min grad : N_PAR min tau : names min zeta : desc init : par_rscan end : set_ext_params_cpy work lda : mgga_x_rscan_init work gga : NULL work mgga : NULL ---------------------------- Number : 497 File : mgga_x_r2scan.c Codename : XC_MGGA_X_R2SCAN Kind : XC_EXCHANGE Description 1 : Re-regularized SCAN exchange by Furness et al Description 2 : Re-regularized SCAN exchange Family : XC_FAMILY_MGGA References : Furness2020_8208 Furness2020_9248 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-11 min grad : N_PAR min tau : names min zeta : desc init : par_r2scan end : set_ext_params_cpy work lda : mgga_x_r2scan_init work gga : NULL work mgga : NULL ---------------------------- Number : 627 File : mgga_k_gea2.c Codename : XC_MGGA_K_GEA2 Kind : XC_KINETIC Description 1 : Second-order gradient expansion Family : XC_FAMILY_MGGA References : Kompaneets1956_427 Kirznits1957_115 Dimensionality : 3 Quantities : Other flags : XC_FLAGS_NEEDS_LAPLACIAN MAPLE2C_FLAGS min dens : 1e-15 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : NULL ---------------------------- Number : 696 File : mgga_x_mbrxc_bg.c Codename : XC_MGGA_X_MBRXC_BG Kind : XC_EXCHANGE Description 1 : Modified Becke-Roussel for band gaps - cuspless hole Family : XC_FAMILY_MGGA References : Patra2019_045147 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS XC_FLAGS_DEVELOPMENT min dens : 1.0e-12 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : NULL ---------------------------- Number : 621 File : mgga_k_rda.c Codename : XC_MGGA_K_RDA Kind : XC_KINETIC Description 1 : Reduced derivative approximation by Karasiev et al Description 2 : RDA by Karasiev et al Family : XC_FAMILY_MGGA References : Karasiev2009_245120 Dimensionality : 3 Quantities : Other flags : XC_FLAGS_NEEDS_LAPLACIAN MAPLE2C_FLAGS min dens : 1e-15 min grad : N_PAR min tau : names min zeta : desc init : par_rda end : set_ext_params_cpy work lda : mgga_k_rda_init work gga : NULL work mgga : NULL ---------------------------- Number : 719 File : mgga_c_r2scanl.c Codename : XC_MGGA_C_R2SCANL Kind : XC_CORRELATION Description 1 : Deorbitalized re-regularized SCAN (r2SCAN-L) correlation Description 2 : Deorbitalized r^2SCAN correlation Family : XC_FAMILY_MGGA References : Mejia2020_121109 Furness2020_8208 Furness2020_9248 Dimensionality : 3 Quantities : Other flags : XC_FLAGS_NEEDS_LAPLACIAN XC_FLAGS_I_HAVE_ALL min dens : 1e-15 min grad : N_PAR min tau : names min zeta : desc init : par_r2scanl end : r2scanl_set_ext_params work lda : mgga_c_r2scanl_init work gga : NULL work mgga : NULL ---------------------------- Number : 564 File : mgga_xc_lp90.c Codename : XC_MGGA_XC_LP90 Kind : XC_EXCHANGE_CORRELATION Description 1 : Lee & Parr, Eq. (56) Family : XC_FAMILY_MGGA References : Lee1990_193 Dimensionality : 3 Quantities : Other flags : XC_FLAGS_NEEDS_LAPLACIAN MAPLE2C_FLAGS min dens : 1e-15 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : NULL ---------------------------- Number : 242 File : hyb_mgga_xc_b88b95.c Codename : XC_MGGA_XC_TPSSLYP1W Kind : XC_EXCHANGE_CORRELATION Description 1 : TPSSLYP1W Description 2 : Functionals fitted for water Family : XC_FAMILY_MGGA References : Dahlke2005_15677 Dimensionality : 3 Quantities : Other flags : XC_FLAGS_I_HAVE_ALL min dens : 1e-14 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : mgga_xc_tpsslyp1w_init work gga : NULL work mgga : NULL ---------------------------- Number : 716 File : mgga_x_mbr.c Codename : XC_MGGA_X_MBR Kind : XC_EXCHANGE Description 1 : modified Becke-Roussel by Patra et al Family : XC_FAMILY_MGGA References : Patra2019_19639 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : MBR_N_PAR min tau : mbr_names min zeta : mbr_desc init : mbr_values end : set_ext_params_cpy work lda : mgga_x_mbr_init work gga : NULL work mgga : NULL ---------------------------- Number : 626 File : mgga_x_regtm.c Codename : XC_MGGA_X_REGTM Kind : XC_EXCHANGE Description 1 : Regularized Tao and Mo exchange Description 2 : Regularized Tao-Mo exchange Family : XC_FAMILY_MGGA References : Patra2020_184112 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : NULL ---------------------------- Number : 707 File : mgga_x_task.c Codename : XC_MGGA_X_TASK Kind : XC_EXCHANGE Description 1 : TASK exchange of Aschebrock and Kuemmel Family : XC_FAMILY_MGGA References : Aschebrock2019_033082 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : TASK_N_PAR min tau : task_names min zeta : task_desc init : task_values end : set_ext_params_cpy work lda : mgga_x_task_init work gga : NULL work mgga : NULL ---------------------------- Number : 542 File : mgga_x_sa_tpss.c Codename : XC_MGGA_X_SA_TPSS Kind : XC_EXCHANGE Description 1 : TPSS with correct surface asymptotics Family : XC_FAMILY_MGGA References : Constantin2016_115127 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : NULL ---------------------------- Number : 237 File : mgga_c_m05.c Codename : XC_MGGA_C_M05 Kind : XC_CORRELATION Description 1 : Minnesota M05 correlation functional Description 2 : M05 correlation functional from Minnesota Family : XC_FAMILY_MGGA References : Zhao2005_161103 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1.0e-15 min grad : M05_N_PAR min tau : m05_names min zeta : m05_desc init : m05_values end : set_ext_params_cpy work lda : mgga_c_vsxc_init work gga : NULL work mgga : NULL ---------------------------- Number : 247 File : mgga_c_tpssloc.c Codename : XC_MGGA_C_TPSSLOC Kind : XC_CORRELATION Description 1 : Semilocal dynamical correlation Family : XC_FAMILY_MGGA References : Constantin2012_035130 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-14 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : NULL ---------------------------- Number : 649 File : mgga_c_rppscan.c Codename : XC_MGGA_C_RPPSCAN Kind : XC_CORRELATION Description 1 : r++SCAN: rSCAN with uniform density limit and coordinate scaling behavior Description 2 : r++SCAN correlation Family : XC_FAMILY_MGGA References : Furness2021 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : N_PAR min tau : names min zeta : desc init : rppscan_values end : set_ext_params_cpy work lda : mgga_c_rppscan_init work gga : NULL work mgga : NULL ---------------------------- Number : 263 File : mgga_x_scan.c Codename : XC_MGGA_X_SCAN Kind : XC_EXCHANGE Description 1 : SCAN exchange of Sun, Ruzsinszky, and Perdew Family : XC_FAMILY_MGGA References : Sun2015_036402 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : N_PAR_SCAN min tau : scan_names min zeta : scan_desc init : par_scan end : set_ext_params_cpy work lda : mgga_x_scan_init work gga : NULL work mgga : NULL ---------------------------- Number : 232 File : mgga_c_vsxc.c Codename : XC_MGGA_C_VSXC Kind : XC_CORRELATION Description 1 : VSXC (correlation part) Description 2 : VSxc from Van Voorhis and Scuseria (correlation part) Family : XC_FAMILY_MGGA References : VanVoorhis1998_400 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : N_PAR min tau : names min zeta : desc init : par_vsxc end : set_ext_params_cpy work lda : mgga_c_vsxc_init work gga : NULL work mgga : NULL ---------------------------- Number : 257 File : mgga_x_mvs.c Codename : XC_MGGA_X_MVS Kind : XC_EXCHANGE Description 1 : MVS exchange of Sun, Perdew, and Ruzsinszky Family : XC_FAMILY_MGGA References : Sun2015_685 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : MVS_N_PAR min tau : mvs_names min zeta : mvs_desc init : mvs_values end : set_ext_params_cpy work lda : mgga_x_mvs_init work gga : NULL work mgga : NULL ---------------------------- Number : 204 File : mgga_x_gvt4.c Codename : XC_MGGA_X_GVT4 Kind : XC_EXCHANGE Description 1 : GVT4 (X part of VSXC) Description 2 : GVT4 from Van Voorhis and Scuseria Family : XC_FAMILY_MGGA References : VanVoorhis1998_400 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : NULL ---------------------------- Number : 254 File : mgga_xc_b97mv.c Codename : XC_MGGA_XC_B97M_V Kind : XC_EXCHANGE_CORRELATION Description 1 : B97M-V exchange-correlation functional Description 2 : Mardirossian and Head-Gordon Family : XC_FAMILY_MGGA References : Mardirossian2015_074111 Dimensionality : 3 Quantities : Other flags : XC_FLAGS_VV10 MAPLE2C_FLAGS min dens : 1e-15 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : mgga_xc_b97mv_init work gga : NULL work mgga : NULL ---------------------------- Number : 302 File : mgga_x_mvsb.c Codename : XC_MGGA_X_MVSB Kind : XC_EXCHANGE Description 1 : MVSbeta exchange by Furness and Sun Description 2 : MVSBeta exchange of Furness and Sun Family : XC_FAMILY_MGGA References : Furness2018 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : MVSB_N_PAR min tau : mvsb_names min zeta : mvsb_desc init : mvsb_values end : set_ext_params_cpy work lda : mgga_x_mvsb_init work gga : NULL work mgga : NULL ---------------------------- Number : 688 File : mgga_x_rlda.c Codename : XC_MGGA_X_RLDA Kind : XC_EXCHANGE Description 1 : Reparametrized local-density approximation Family : XC_FAMILY_MGGA References : Campi1978_263 Koehl1996_835 Dimensionality : 3 Quantities : Other flags : XC_FLAGS_NEEDS_LAPLACIAN MAPLE2C_FLAGS XC_FLAGS_DEVELOPMENT min dens : 1e-15 min grad : RLDA_N_PAR min tau : rlda_names min zeta : rlda_desc init : rlda_values end : set_ext_params_cpy work lda : mgga_x_rlda_init work gga : NULL work mgga : NULL ---------------------------- Number : 267 File : mgga_c_scan.c Codename : XC_MGGA_C_SCAN Kind : XC_CORRELATION Description 1 : SCAN correlation of Sun, Ruzsinszky, and Perdew Description 2 : SCAN correlation Family : XC_FAMILY_MGGA References : Sun2015_036402 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : NULL ---------------------------- Number : 650 File : mgga_x_r4scan.c Codename : XC_MGGA_X_R4SCAN Kind : XC_EXCHANGE Description 1 : r^4SCAN, a functional that satisfies the same exact constraints that SCAN does Description 2 : r4SCAN exchange Family : XC_FAMILY_MGGA References : Furness2021 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-11 min grad : N_PAR min tau : names min zeta : desc init : par_r4scan end : set_ext_params_cpy work lda : mgga_x_r4scan_init work gga : NULL work mgga : NULL ---------------------------- Number : 575 File : mgga_x_gx.c Codename : XC_MGGA_X_GX Kind : XC_EXCHANGE Description 1 : GX functional of Loos Family : XC_FAMILY_MGGA References : Loos2017_114108 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : GX_N_PAR min tau : gx_names min zeta : gx_desc init : gx_values end : set_ext_params_cpy work lda : mgga_x_gx_init work gga : NULL work mgga : NULL ---------------------------- Number : 240 File : mgga_c_bc95.c Codename : XC_MGGA_C_BC95 Kind : XC_CORRELATION Description 1 : Becke correlation 95 Family : XC_FAMILY_MGGA References : Becke1996_1040 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-14 min grad : BC95_N_PAR min tau : bc95_names min zeta : bc95_desc init : bc95_values end : set_ext_params_cpy work lda : mgga_c_bc95_init work gga : NULL work mgga : NULL ---------------------------- Number : 207 File : mgga_x_tb09.c Codename : XC_MGGA_X_BJ06 Kind : XC_EXCHANGE Description 1 : Becke & Johnson 06 Description 2 : Becke & Johnson correction to Becke-Roussel 89 Family : XC_FAMILY_MGGA References : Becke2006_221101 Dimensionality : 3 Quantities : Other flags : XC_FLAGS_NEEDS_LAPLACIAN MAPLE2C_FLAGS min dens : 1e-15 min grad : BJ06_N_PAR min tau : bj06_names min zeta : bj06_desc init : bj06_values end : set_ext_params_cpy work lda : mgga_x_tb09_init work gga : NULL work mgga : NULL ---------------------------- Number : 628 File : mgga_k_gea4.c Codename : XC_MGGA_K_GEA4 Kind : XC_KINETIC Description 1 : Fourth-order gradient expansion Family : XC_FAMILY_MGGA References : Hodges1973_1428 Dimensionality : 3 Quantities : Other flags : XC_FLAGS_NEEDS_LAPLACIAN MAPLE2C_FLAGS min dens : 1e-15 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : NULL ---------------------------- Number : 571 File : mgga_c_b88.c Codename : XC_MGGA_C_B88 Kind : XC_CORRELATION Description 1 : Meta-GGA correlation by Becke Family : XC_FAMILY_MGGA References : Becke1988_1053 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-14 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : NULL ---------------------------- Number : 693 File : mgga_x_revtm.c Codename : XC_MGGA_X_REVTM Kind : XC_EXCHANGE Description 1 : revised Tao and Mo 2016 exchange Family : XC_FAMILY_MGGA References : Jana2019_6356 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : NULL ---------------------------- Number : 603 File : mgga_x_regtpss.c Codename : XC_MGGA_X_REGTPSS Kind : XC_EXCHANGE Description 1 : Regularized TPSS Family : XC_FAMILY_MGGA References : Ruzsinszky2012_2078 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : NULL ---------------------------- Number : 210 File : mgga_x_2d_prhg07.c Codename : XC_MGGA_X_2D_PRHG07 Kind : XC_EXCHANGE Description 1 : Pittalis-Rasanen-Helbig-Gross 2007 Description 2 : Pittalis, Rasanen, Helbig, Gross Exchange Functional Family : XC_FAMILY_MGGA References : Pittalis2007_235314 Dimensionality : 2 Quantities : Other flags : XC_FLAGS_DEVELOPMENT XC_FLAGS_NEEDS_LAPLACIAN MAPLE2C_FLAGS min dens : 1.0e-12 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : NULL ---------------------------- Number : 206 File : mgga_x_br89.c Codename : XC_MGGA_X_BR89 Kind : XC_EXCHANGE Description 1 : Becke-Roussel 89, gamma = 0.8 Family : XC_FAMILY_MGGA References : Becke1989_3761 Dimensionality : 3 Quantities : Other flags : XC_FLAGS_NEEDS_LAPLACIAN MAPLE2C_FLAGS min dens : 1.0e-12 min grad : BR89_N_PAR min tau : br89_names min zeta : br89_desc init : br89_values end : set_ext_params_cpy work lda : mgga_x_br89_init work gga : NULL work mgga : NULL ---------------------------- Number : 78 File : mgga_c_m08.c Codename : XC_MGGA_C_M08_HX Kind : XC_CORRELATION Description 1 : Minnesota M08 correlation functional Description 2 : M08-HX correlation functional from Minnesota Family : XC_FAMILY_MGGA References : Zhao2008_1849 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : N_PAR min tau : names min zeta : desc init : par_m08_hx end : set_ext_params_cpy work lda : mgga_c_m08_init work gga : NULL work mgga : NULL ---------------------------- Number : 220 File : mgga_k_pgslb.c Codename : XC_MGGA_K_PGSL025 Kind : XC_KINETIC Description 1 : PGSL025 (Pauli-Gaussian) functional by Constantin, Fabiano, and Della Sala Description 2 : PGSL0.25 functional by Constantin, Fabiano, and Della Sala Family : XC_FAMILY_MGGA References : Constantin2018_4385 Dimensionality : 3 Quantities : Other flags : XC_FLAGS_NEEDS_LAPLACIAN MAPLE2C_FLAGS min dens : 1e-15 min grad : N_PAR min tau : names min zeta : desc init : par_pgsl025 end : set_ext_params_cpy work lda : mgga_k_pgslb_init work gga : NULL work mgga : NULL ---------------------------- Number : 319 File : mgga_x_ft98.c Codename : XC_MGGA_X_FT98 Kind : XC_EXCHANGE Description 1 : Filatov and Thiel 1998 meta-GGA exchange Description 2 : Filatov and Thiel 1998 Family : XC_FAMILY_MGGA References : Filatov1998_189 Dimensionality : 3 Quantities : Other flags : XC_FLAGS_NEEDS_LAPLACIAN MAPLE2C_FLAGS min dens : 1.0e-12 min grad : N_PAR min tau : names min zeta : desc init : ft98_values end : set_ext_params_cpy work lda : mgga_x_ft98_init work gga : NULL work mgga : NULL ---------------------------- Number : 241 File : mgga_c_revtpss.c Codename : XC_MGGA_C_REVTPSS Kind : XC_CORRELATION Description 1 : revised TPSS correlation Family : XC_FAMILY_MGGA References : Perdew2009_026403 Perdew2009_026403_err Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-13 min grad : REVTPSS_N_PAR min tau : revtpss_names min zeta : revtpss_desc init : revtpss_values end : set_ext_params_cpy work lda : mgga_c_revtpss_init work gga : NULL work mgga : NULL ---------------------------- Number : 233 File : mgga_c_m06l.c Codename : XC_MGGA_C_M06_L Kind : XC_CORRELATION Description 1 : Minnesota M06-L correlation functional Description 2 : M06-L correlation functional from Minnesota Family : XC_FAMILY_MGGA References : Zhao2006_194101 Zhao2008_215 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1.0e-12 min grad : M06L_N_PAR min tau : m06l_names min zeta : m06l_desc init : m06l_values end : set_ext_params_cpy work lda : mgga_c_m06l_init work gga : NULL work mgga : NULL ---------------------------- Number : 250 File : mgga_x_mbeefvdw.c Codename : XC_MGGA_X_MBEEFVDW Kind : XC_EXCHANGE Description 1 : mBEEF-vdW exchange Family : XC_FAMILY_MGGA References : Lundgaard2016_235162 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-10 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : NULL ---------------------------- Number : 540 File : mgga_x_tm.c Codename : XC_MGGA_X_TM Kind : XC_EXCHANGE Description 1 : Tao and Mo 2016 exchange Family : XC_FAMILY_MGGA References : Tao2016_073001 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : NULL ---------------------------- Number : 202 File : mgga_x_tpss.c Codename : XC_MGGA_X_TPSS Kind : XC_EXCHANGE Description 1 : Tao, Perdew, Staroverov & Scuseria Description 2 : Tao, Perdew, Staroverov & Scuseria exchange Family : XC_FAMILY_MGGA References : Tao2003_146401 Perdew2004_6898 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : TPSS_N_PAR min tau : tpss_names min zeta : tpss_desc init : tpss_values end : set_ext_params_cpy work lda : mgga_x_tpss_init work gga : NULL work mgga : NULL ---------------------------- Number : 541 File : mgga_x_vt84.c Codename : XC_MGGA_X_VT84 Kind : XC_EXCHANGE Description 1 : meta-GGA version of VT8,4 GGA Description 2 : meta-GGA version of VT{8,4} GGA Family : XC_FAMILY_MGGA References : Campo2012_179 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-14 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : NULL ---------------------------- Number : 562 File : mgga_c_kcis.c Codename : XC_MGGA_C_KCIS Kind : XC_CORRELATION Description 1 : Krieger, Chen, Iafrate, and Savin Family : XC_FAMILY_MGGA References : Rey1998_581 Krieger1999_463 Krieger2001_48 Kurth1999_889 Toulouse2002_10465 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-14 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : NULL ---------------------------- Number : 64 File : mgga_xc_otpss_d.c Codename : XC_MGGA_XC_OTPSS_D Kind : XC_EXCHANGE_CORRELATION Description 1 : oTPSS-D functional of Goerigk and Grimme Description 2 : oTPSS_D functional of Goerigk and Grimme Family : XC_FAMILY_MGGA References : Goerigk2010_107 Dimensionality : 3 Quantities : Other flags : XC_FLAGS_I_HAVE_ALL min dens : 1e-15 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : mgga_xc_otpss_d_init work gga : NULL work mgga : NULL ---------------------------- Number : 249 File : mgga_x_mbeef.c Codename : XC_MGGA_X_MBEEF Kind : XC_EXCHANGE Description 1 : mBEEF exchange Family : XC_FAMILY_MGGA References : Wellendorff2014_144107 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-14 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : NULL ---------------------------- Number : 648 File : mgga_x_rppscan.c Codename : XC_MGGA_X_RPPSCAN Kind : XC_EXCHANGE Description 1 : r++SCAN: rSCAN with uniform density limit and coordinate scaling behavior Description 2 : r++SCAN exchange Family : XC_FAMILY_MGGA References : Furness2021 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-11 min grad : N_PAR min tau : names min zeta : desc init : par_rppscan end : set_ext_params_cpy work lda : mgga_x_rppscan_init work gga : NULL work mgga : NULL ---------------------------- Number : 72 File : mgga_c_cs.c Codename : XC_MGGA_C_CS Kind : XC_CORRELATION Description 1 : Colle and Salvetti Family : XC_FAMILY_MGGA References : Colle1975_329 Lee1988_785 Dimensionality : 3 Quantities : Other flags : XC_FLAGS_NEEDS_LAPLACIAN MAPLE2C_FLAGS min dens : 1e-15 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : NULL ---------------------------- Number : 221 File : mgga_x_ms.c Codename : XC_MGGA_X_MS0 Kind : XC_EXCHANGE Description 1 : MS exchange of Sun, Xiao, and Ruzsinszky Family : XC_FAMILY_MGGA References : Sun2012_051101 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : MS0_N_PAR min tau : ms0_names min zeta : ms0_desc init : ms0_values end : set_ext_params_cpy work lda : mgga_x_ms_init work gga : NULL work mgga : NULL ---------------------------- Number : 227 File : mgga_x_mn12.c Codename : XC_MGGA_X_MN12_L Kind : XC_EXCHANGE Description 1 : Minnesota MN12-L exchange functional Description 2 : MN12-L exchange functional from Minnesota Family : XC_FAMILY_MGGA References : Peverati2012_13171 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : N_PAR_L min tau : names_l min zeta : desc_l init : par_mn12_l end : set_ext_params_cpy work lda : mgga_x_mn12_init work gga : NULL work mgga : NULL ---------------------------- Number : 201 File : mgga_x_lta.c Codename : XC_MGGA_X_LTA Kind : XC_EXCHANGE Description 1 : Local tau approximation Description 2 : Local tau approximation of Ernzerhof & Scuseria Family : XC_FAMILY_MGGA References : Ernzerhof1999_911 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : LTA_N_PAR min tau : lta_names min zeta : lta_desc init : lta_values end : set_ext_params_cpy work lda : mgga_x_lta_init work gga : NULL work mgga : NULL ---------------------------- Number : 203 File : mgga_x_m06l.c Codename : XC_MGGA_X_M06_L Kind : XC_EXCHANGE Description 1 : Minnesota M06-L exchange functional Description 2 : M06-L exchange functional from Minnesota Family : XC_FAMILY_MGGA References : Zhao2006_194101 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : N_PAR_PURE min tau : pure_names min zeta : pure_desc init : par_m06l end : set_ext_params_cpy work lda : mgga_x_m06l_init work gga : NULL work mgga : NULL ---------------------------- Number : 205 File : mgga_x_tau_hcth.c Codename : XC_MGGA_X_TAU_HCTH Kind : XC_EXCHANGE Description 1 : tau-HCTH from Boese and Handy Family : XC_FAMILY_MGGA References : Boese2002_9559 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : N_PAR_PURE min tau : pure_names min zeta : pure_desc init : tHCTH_val end : set_ext_params_cpy work lda : mgga_x_tau_hcth_init work gga : NULL work mgga : NULL ---------------------------- Number : 711 File : mgga_x_mggac.c Codename : XC_MGGA_X_MGGAC Kind : XC_EXCHANGE Description 1 : MGGAC exchange of Patra et al Family : XC_FAMILY_MGGA References : Patra2019_155140 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1.0e-12 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : NULL ---------------------------- Number : 494 File : mgga_c_rscan.c Codename : XC_MGGA_C_RSCAN Kind : XC_CORRELATION Description 1 : Regularized SCAN correlation by Bartok and Yates Description 2 : Regularized SCAN correlation Family : XC_FAMILY_MGGA References : Bartok2019_161101 Dimensionality : 3 Quantities : Other flags : MAPLE2C_FLAGS min dens : 1e-15 min grad : 0 min tau : NULL min zeta : NULL init : NULL end : NULL work lda : NULL work gga : NULL work mgga : NULL ----------------------------