diff --git a/XClib/qe_dft_refs.f90 b/XClib/qe_dft_refs.f90 index d29507357..68bc11cba 100644 --- a/XClib/qe_dft_refs.f90 +++ b/XClib/qe_dft_refs.f90 @@ -161,23 +161,23 @@ MODULE qe_dft_refs DATA dft_GGAx_ref(33) / 'V. Shukla, Y. Jiao, C.M. Frostenson and Per Hyldgaard & &J. Phys.:Condens. Matter 34, 025902 (2022)' / ! AHPB (part of PBE-AH) - DATA dft_GGAx_ref(34) / 'V. Shukla, Y. Jiao, C.M. Frostenson and Per Hyldgaard & - &J. Phys.:Condens. Matter 34, 025902 (2022)' / + DATA dft_GGAx_ref(34) / 'J Chem. Phys. 128, 194105 (2008) + & + &J. Phys.:Condens. Matter 34, 025902 (2022); Compare HJS08-PBE' / ! AHPS (part of PBESOL-AH) - DATA dft_GGAx_ref(35) / 'V. Shukla, Y. Jiao, C.M. Frostenson and Per Hyldgaard & - &J. Phys.:Condens. Matter 34, 025902 (2022)' / + DATA dft_GGAx_ref(35) / 'J Chem. Phys. 128, 194105 (2008) + & + &J. Phys.:Condens. Matter 34, 025902 (2022); Compare HJS08-PBESOL' / ! CX14 (reserved PH) DATA dft_GGAx_ref(36) / 'Reserved, no ref. available' / ! CX15 (reserved PH) DATA dft_GGAx_ref(37) / 'Reserved, no ref. available' / ! BR0 - DATA dft_GGAx_ref(38) / 'vdW-DF2-b86r+HF/4 - framework defined in & - &J. Chem. Phys. 146, 234106 (2017)' / + DATA dft_GGAx_ref(38) / 'vdW-DF2-b86r+HF/4 - framework defined by & + &Phys. Rev. B 89, 121103(R) (2014) + J. Chem. Phys. 146, 234106 (2017)' / ! CX16 (reserved PH) DATA dft_GGAx_ref(39) / 'Reserved, no ref. available' / ! C090 - DATA dft_GGAx_ref(40) / 'vdW-DF-c09+HF/4 - framework defined in & - &J. Chem. Phys. 146, 234106 (2017)' / + DATA dft_GGAx_ref(40) / 'vdW-DF-c09+HF/4 - framework defined by & + &Phys. Rev. B 81, 161104(R) (2010) + J. Chem. Phys. 146, 234106 (2017)' / ! B86X DATA dft_GGAx_ref(41) / '[B86B exchange * 0.75]' / ! B88X @@ -190,14 +190,16 @@ MODULE qe_dft_refs DATA dft_GGAx_ref(45) / 'D. Chakraborty, K. Berland, and T. Thonhauser, JCTC 16, 5893 (2020)' / ! W32X vdW-DF3-opt2 exchange DATA dft_GGAx_ref(46) / 'D. Chakraborty, K. Berland, and T. Thonhauser, JCTC 16, 5893 (2020)' / - ! AHTR (reserved PH testing) + ! AHTR (reserved PH, testing) DATA dft_GGAx_ref(47) / 'Reserved, No ref. available' / - ! EHPB (reserved PH, HSE03-exchange explore) - DATA dft_GGAx_ref(48) / 'J. Chem. Phys. 118, 8207 (2003)' / - ! HJPB (reserved PH, HJS08-pbe parameters, cross-reference) - DATA dft_GGAx_ref(49) / 'J. Chem. Phys. 128, 194105 (2008)' / - ! HJPS (reserved PH, HJS08-pbesol param, cross-reference) - DATA dft_GGAx_ref(50) / 'J. Chem. Phys. 128, 194105 (2008)' / + ! EHPB (reserved PH) + DATA dft_GGAx_ref(48) / 'Reserved, No ref. available' / + ! HJPB (Short-ranged PBE exchange by HJS08 parameters, cross-reference) + DATA dft_GGAx_ref(49) / 'Short-ranged pbe exchange as set by Henderson et al, & + &J. Chem. Phys. 128, 194105 (2008); Compare PBE-AH' / + ! HJPS (Short-ranged PBEsol exchange by HJS08 param, cross-reference) + DATA dft_GGAx_ref(50) / 'Short-ranged pbesol exchange as set by Henderson et al, & + & J. Chem. Phys. 128, 194105 (2008); Compare PBESOL-AH' / ! ! ! ---- GGA correlation ---- @@ -335,6 +337,10 @@ MODULE qe_dft_refs DATA dft_full_descr(38) / 'SCAN0 Meta-GGA - needs Libxc.' / ! R2SCAN DATA dft_full_descr(39) / 'R2SCAN Meta-GGA - needs Libxc.' / + ! PBE-AH + DATA dft_full_descr(40) / 'PBE-AH: HJS implementation (PBE params).' / + ! PBESOL-AH + DATA dft_full_descr(40) / 'PBESOL-AH: HJS implementation (PBEsol params).' / ! END MODULE qe_dft_refs