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Update also of the qe_dft_ref descriptions.

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hyldgaar 2021-12-06 20:49:22 +01:00
parent cbbe120a51
commit d88c11b653
1 changed files with 21 additions and 15 deletions
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XClib/qe_dft_refs.f90
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@ -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