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Uppdate of references as related to vdW-DFs (including new vdW-DF-ahcx and old ones) 

and for pbe-ah and pbesol-ah.
This commit is contained in:
hyldgaar 2021-12-06 16:07:19 +01:00
parent f9fb42336b
commit cbbe120a51
1 changed files with 32 additions and 17 deletions
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49
XClib/qe_dft_refs.f90
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@ -145,32 +145,39 @@ MODULE qe_dft_refs
DATA dft_GGAx_ref(27) / 'K. Berland and P. Hyldgaard, PRB 89, 035412 (2014)' /
! X3LP
DATA dft_GGAx_ref(28) / 'X. Xu, W.A Goddard III, PNAS 101, 2673 (2004)' /
! CX0
! CX0 for vdW-DF-cx0
DATA dft_GGAx_ref(29) / 'K. Berland, Y. Jiao, J.-H. Lee, T. Rangel, J. B. Neaton &
&and P. Hyldgaard, J. Chem. Phys. 146, 234106 (2017)' /
! R860
DATA dft_GGAx_ref(30) / 'rPW86+HF/4 (rw86-0) (for DF0) - no ref. available' /
! R860 for vdW-DF2-0
DATA dft_GGAx_ref(30) / 'K. Berland, Y. Jiao, J.-H. Lee, T. Rangel, J. B. Neaton &
&and P. Hyldgaard, J. Chem. Phys. 146, 234106 (2017)' /
! CX0P vdW-DF-cx+HF/5 (cx13-0p)
DATA dft_GGAx_ref(31) / 'Y. Jiao, E. Schröder and P. Hyldgaard, &
&J. Chem. Phys. 148, 194115 (2018)' /
! AHCX (reserved PH)
DATA dft_GGAx_ref(32) / 'vdW-DF-cx based not yet in use' /
! AHF2 (reserved PH)
DATA dft_GGAx_ref(33) / 'vdW-DF2 based not yet in use' /
! AHPB (reserved PH)
DATA dft_GGAx_ref(34) / 'PBE based not yet in use' /
! AHPS
DATA dft_GGAx_ref(35) / 'PBE-sol based not yet in use' /
! AHCX (part of vdW-DF-ahcx)
DATA dft_GGAx_ref(32) / 'V. Shukla, Y. Jiao, C.M. Frostenson and Per Hyldgaard &
&J. Phys.:Condens. Matter 34, 025902 (2022)' /
! AHF2 (part of vdW-DF2-AH)
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)' /
! 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)' /
! CX14 (reserved PH)
DATA dft_GGAx_ref(36) / 'no ref. available' /
DATA dft_GGAx_ref(36) / 'Reserved, no ref. available' /
! CX15 (reserved PH)
DATA dft_GGAx_ref(37) / 'no ref. available' /
! BR0
DATA dft_GGAx_ref(38) / 'vdW-DF2-b86r+HF/4 (b86r-0) - no ref. available' /
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)' /
! CX16 (reserved PH)
DATA dft_GGAx_ref(39) / 'no ref. available' /
DATA dft_GGAx_ref(39) / 'Reserved, no ref. available' /
! C090
DATA dft_GGAx_ref(40) / 'vdW-DF-c09+HF/4 (c09-0) - no ref. available' /
DATA dft_GGAx_ref(40) / 'vdW-DF-c09+HF/4 - framework defined in &
&J. Chem. Phys. 146, 234106 (2017)' /
! B86X
DATA dft_GGAx_ref(41) / '[B86B exchange * 0.75]' /
! B88X
@ -183,6 +190,14 @@ 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)
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)' /
!
!
! ---- GGA correlation ----