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quantum-espresso/XClib/qe_dft_refs.f90

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!
! Copyright (C) 2021 Quantum ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
!------------------------------------------------------------------------------------
MODULE qe_dft_refs
!----------------------------------------------------------------------------------
!! List of references and brief descriptions of available DFTs in QE internal library.
! If a functional is never called in QE, please start the %wrn (warning) message
! with 'never called' so that the testing program skips it.
!
USE qe_dft_list, ONLY: nxc, ncc, ngcx, ngcc, nmeta, n_dft
!
SAVE
!
TYPE dft_refwrn
CHARACTER(LEN=150) :: ref
CHARACTER(LEN=100) :: wrn
END TYPE dft_refwrn
!
! -- single DFT terms (family-type)
TYPE(dft_refwrn) :: dft_LDAx(0:nxc), dft_LDAc(0:ncc), &
dft_GGAx(0:ngcx), dft_GGAc(0:ngcc), &
dft_MGGA(0:nmeta)
! -- total DFTs
CHARACTER(LEN=100) :: dft_full_descr(n_dft)
!
! ---- LDA exchange ----
!
! NOX
DATA dft_LDAx(0)%ref / 'No LDA exchange.' /
DATA dft_LDAx(0)%wrn / 'none' /
! SLA
DATA dft_LDAx(1)%ref / '[Slater exchange - alpha=2/3]' /
DATA dft_LDAx(1)%wrn / 'none' /
! SL1
DATA dft_LDAx(2)%ref / '[Slater exchange - alpha=1.0]' /
DATA dft_LDAx(2)%wrn / 'none' /
! RXC
DATA dft_LDAx(3)%ref / '[Relativistic Slater]' /
DATA dft_LDAx(3)%wrn / 'none' /
! OEP
DATA dft_LDAx(4)%ref / '[Optimized Effective Potential]' /
DATA dft_LDAx(4)%wrn / 'none' /
! HF
DATA dft_LDAx(5)%ref / '[Hartree-Fock]' /
DATA dft_LDAx(5)%wrn / 'none' /
! PB0X (Slater*0.75+HF*0.25) for PBE0 and vdW-DF-cx0 and vdW-DF2-0 etc
DATA dft_LDAx(6)%ref / 'J.P.Perdew, M. Ernzerhof, K.Burke, JCP 105, 9982 (1996)' /
DATA dft_LDAx(6)%wrn / 'for PBE0 and vdW-DF-cx0 and vdW-DF2-0 etc.' /
! B3LP (Slater*0.80+HF*0.20)
DATA dft_LDAx(7)%ref / 'P.J.Stephens, F.J.Devlin, C.F.Chabalowski, M.J.Frisch, &
&J.Phys.Chem 98, 11623 (1994)' /
DATA dft_LDAx(7)%wrn / 'none' /
! KZK Finite-size corrections
DATA dft_LDAx(8)%ref / 'H.Kwee, S. Zhang, H. Krakauer, PRL 100, 126404 (2008)' /
DATA dft_LDAx(8)%wrn / 'none' /
! xxxx [X3LYP_LDA]
DATA dft_LDAx(9)%ref / 'X. Xu, W.A Goddard III, PNAS 101, 2673 (2004)' /
DATA dft_LDAx(9)%wrn / 'none' /
! xxxx [KLI]
DATA dft_LDAx(10)%ref / 'KLI approximation for exx - no ref. available' /
DATA dft_LDAx(10)%wrn / 'Currently not implemented' /
!
!
! ---- LDA correlation ----
!
! NOC
DATA dft_LDAc(0)%ref / 'No LDA correlation.' /
DATA dft_LDAc(0)%wrn / 'none' /
! PZ
DATA dft_LDAc(1)%ref / 'J.P.Perdew and A.Zunger, PRB 23, 5048 (1981)' /
DATA dft_LDAc(1)%wrn / 'none' /
! VWN
DATA dft_LDAc(2)%ref / 'S.H.Vosko, L.Wilk, M.Nusair, Can.J.Phys. 58,1200(1980)' /
DATA dft_LDAc(2)%wrn / 'none' /
! LYP
DATA dft_LDAc(3)%ref / 'C.Lee, W.Yang, R.G.Parr, PRB 37, 785 (1988)' /
DATA dft_LDAc(3)%wrn / 'none' /
! PW
DATA dft_LDAc(4)%ref / 'J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)' /
DATA dft_LDAc(4)%wrn / 'none' /
! WIG
DATA dft_LDAc(5)%ref / 'E.P.Wigner, Trans. Faraday Soc. 34, 67 (1938)' /
DATA dft_LDAc(5)%wrn / 'none' /
! HL
DATA dft_LDAc(6)%ref / 'L.Hedin and B.I.Lundqvist, J. Phys. C4, 2064 (1971)' /
DATA dft_LDAc(6)%wrn / 'none' /
! OBZ
DATA dft_LDAc(7)%ref / 'G.Ortiz and P.Ballone, PRB 50, 1391 (1994)' /
DATA dft_LDAc(7)%wrn / 'none' /
! OBW
DATA dft_LDAc(8)%ref / 'G.Ortiz and P.Ballone, PRB 50, 1391 (1994)' /
DATA dft_LDAc(8)%wrn / 'none' /
! GL
DATA dft_LDAc(9)%ref / 'O.Gunnarsson and B.I.Lundqvist, PRB 13, 4274 (1976)' /
DATA dft_LDAc(9)%wrn / 'none' /
! KZK
DATA dft_LDAc(10)%ref / 'H.Kwee, S. Zhang, H. Krakauer, PRL 100, 126404 (2008)' /
DATA dft_LDAc(10)%wrn / 'none' /
! xxxx [vwn1_rpa]
DATA dft_LDAc(11)%ref / 'vwn1_rpa' /
DATA dft_LDAc(11)%wrn / 'none' /
! B3LP
DATA dft_LDAc(12)%ref / 'P.J.Stephens, F.J.Devlin, C.F.Chabalowski, M.J.Frisch, &
&J.Phys.Chem 98, 11623 (1994)' /
DATA dft_LDAc(12)%wrn / 'none' /
! xxxx [B3LYP-V1R]
DATA dft_LDAc(13)%ref / 'B3LYP-V1R' /
DATA dft_LDAc(13)%wrn / 'none' /
! xxxx [X3LYP]
DATA dft_LDAc(14)%ref / 'X3LYP' /
DATA dft_LDAc(14)%wrn / 'none' /
!
!
! ---- GGA exchange ----
!
! NOGX
DATA dft_GGAx(0)%ref / 'No GGA exchange.' /
DATA dft_GGAx(0)%wrn / 'none' /
! B88
DATA dft_GGAx(1)%ref / 'A.D.Becke, PRA 38, 3098 (1988)' /
DATA dft_GGAx(1)%wrn / 'none' /
! GGX
DATA dft_GGAx(2)%ref / 'J.P.Perdew and Y. Wang, PRB 46, 6671 (1992)' /
DATA dft_GGAx(2)%wrn / 'none' /
! PBX
DATA dft_GGAx(3)%ref / 'J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)' /
DATA dft_GGAx(3)%wrn / 'none' /
! REVX
DATA dft_GGAx(4)%ref / 'Zhang and Yang, PRL 80, 890 (1998)' /
DATA dft_GGAx(4)%wrn / 'none' /
! HCTH
DATA dft_GGAx(5)%ref / 'Handy et al, JCP 109, 6264 (1998)' /
DATA dft_GGAx(5)%wrn / 'none' /
! OPTX
DATA dft_GGAx(6)%ref / 'Handy et al, JCP 116, 5411 (2002)' /
DATA dft_GGAx(6)%wrn / 'OPTX untested! please test' /
! void
DATA dft_GGAx(7)%ref / 'void' /
DATA dft_GGAx(7)%wrn / 'no functional with this index available' /
! PB0X
DATA dft_GGAx(8)%ref / 'J.P.Perdew, M. Ernzerhof, K.Burke, JCP 105, 9982 (1996)' /
DATA dft_GGAx(8)%wrn / 'none' /
! B3LP
DATA dft_GGAx(9)%ref / 'P.J. Stephens,F.J. Devlin,C.F. Chabalowski,M.J. Frisch, &
&J.Phys.Chem 98, 11623 (1994)' /
DATA dft_GGAx(9)%wrn / 'none' /
! PSX
DATA dft_GGAx(10)%ref / 'J.P. Perdew et al., PRL 100, 136406 (2008)' /
DATA dft_GGAx(10)%wrn / 'none' /
! WCX
DATA dft_GGAx(11)%ref / 'Z. Wu and R. E. Cohen, PRB 73, 235116 (2006)' /
DATA dft_GGAx(11)%wrn / 'none' /
! HSE
DATA dft_GGAx(12)%ref / 'Heyd, Scuseria, Ernzerhof, J. Chem. Phys. 118, 8207 (2003), &
&Heyd, Scuseria, Ernzerhof, J. Chem. Phys. 124, 219906 (2006)' /
DATA dft_GGAx(12)%wrn / 'none' /
! RW86
DATA dft_GGAx(13)%ref / 'Eamonn D. Murray et al, J. Chem. Theory Comput. 5, 2754 (2009)' /
DATA dft_GGAx(13)%wrn / 'none' /
! PBE
DATA dft_GGAx(14)%ref / 'J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)' /
DATA dft_GGAx(14)%wrn / 'none' /
! xxxx
DATA dft_GGAx(15)%ref / 'void' /
DATA dft_GGAx(15)%wrn / 'no functional available with this ID' /
! C09X
DATA dft_GGAx(16)%ref / 'V. R. Cooper, Phys. Rev. B 81, 161104(R) (2010)' /
DATA dft_GGAx(16)%wrn / 'none' /
! SOX
DATA dft_GGAx(17)%ref / 'Y. Zhao and D. G. Truhlar, JCP 128, 184109 (2008)' /
DATA dft_GGAx(17)%wrn / 'none' /
! xxxx
DATA dft_GGAx(18)%ref / 'void' /
DATA dft_GGAx(18)%wrn / 'no functional available with this ID' /
! Q2DX
DATA dft_GGAx(19)%ref / 'L. Chiodo et al., PRL 108, 126402 (2012)' /
DATA dft_GGAx(19)%wrn / 'none' /
! GAUP
DATA dft_GGAx(20)%ref / 'J.-W. Song, K. Yamashita, K. Hirao, JCP 135, 071103 (2011)' /
DATA dft_GGAx(20)%wrn / 'none' /
! PW86
DATA dft_GGAx(21)%ref / 'J.P.Perdew, PRB 33, 8800 (1986)' /
DATA dft_GGAx(21)%wrn / 'none' /
! B86B
DATA dft_GGAx(22)%ref / 'A.D.Becke, J.Chem.Phys. 85, 7184 (1986)' /
DATA dft_GGAx(22)%wrn / 'none' /
! OBK8
DATA dft_GGAx(23)%ref / 'Klimes et al, J. Phys. Cond. Matter, 22, 022201 (2010)' /
DATA dft_GGAx(23)%wrn / 'none' /
! OB86
DATA dft_GGAx(24)%ref / 'Klimes, Bowler, Michaelides, PRB 83, 195131 (2011)' /
DATA dft_GGAx(24)%wrn / 'none' /
! EVX
DATA dft_GGAx(25)%ref / 'Engel-Vosko, Phys. Rev. B 47, 13164 (1993)' /
DATA dft_GGAx(25)%wrn / 'none' /
! B86R
DATA dft_GGAx(26)%ref / 'I. Hamada, Phys. Rev. B 89, 121103(R) (2014)' /
DATA dft_GGAx(26)%wrn / 'none' /
! CX13
DATA dft_GGAx(27)%ref / 'K. Berland and P. Hyldgaard, PRB 89, 035412 (2014)' /
DATA dft_GGAx(27)%wrn / 'none' /
! X3LP
DATA dft_GGAx(28)%ref / 'X. Xu, W.A Goddard III, PNAS 101, 2673 (2004)' /
DATA dft_GGAx(28)%wrn / 'none' /
! CX0
DATA dft_GGAx(29)%ref / 'K. Berland, Y. Jiao, J.-H. Lee, T. Rangel, J. B. Neaton &
&and P. Hyldgaard, J. Chem. Phys. 146, 234106 (2017)' /
DATA dft_GGAx(29)%wrn / 'none' /
! rPW86+HF/4 (rw86-0) (for DF2-0)
DATA dft_GGAx(30)%ref / 'K. Berland, Y. Jiao, J.-H. Lee, T. Rangel, J. B. Neaton &
&and P. Hyldgaard, J. Chem. Phys. 146, 234106 (2017)' /
DATA dft_GGAx(30)%wrn / 'none' /
! CX0P vdW-DF-cx+HF/5 (cx13-0p)
DATA dft_GGAx(31)%ref / 'Y. Jiao, E. Schröder and P. Hyldgaard, &
&J. Chem. Phys. 148, 194115 (2018)' /
DATA dft_GGAx(31)%wrn / 'none' /
! AHCX (part of vdW-DF-ahcx)
DATA dft_GGAx(32)%ref / 'V. Shukla, Y. Jiao, C.M. Frostenson and Per Hyldgaard &
&J. Phys.:Condens. Matter 34, 025902 (2022)' /
DATA dft_GGAx(32)%wrn / 'none' /
! AHF2 (part of vdW-DF2-AH)
DATA dft_GGAx(33)%ref / 'V. Shukla, Y. Jiao, C.M. Frostenson and Per Hyldgaard &
&J. Phys.:Condens. Matter 34, 025902 (2022)' /
DATA dft_GGAx(33)%wrn / 'none' /
! AHPB (part of PBE-AH)
DATA dft_GGAx(34)%ref / 'J Chem. Phys. 128, 194105 (2008) + &
&J. Phys.:Condens. Matter 34, 025902 (2022); Compare HJS08-PBE' /
DATA dft_GGAx(34)%wrn / 'none' /
! AHPS (part of PBESOL-AH)
DATA dft_GGAx(35)%ref / 'J Chem. Phys. 128, 194105 (2008) + &
&J. Phys.:Condens. Matter 34, 025902 (2022); Compare HJS08-PBESOL' /
DATA dft_GGAx(35)%wrn / 'none' /
! CX14 (reserved P.H.)
DATA dft_GGAx(36)%ref / 'Reserved, no ref. available' /
DATA dft_GGAx(36)%wrn / 'never called in QE' /
! CX15 (reserved P.H.)
DATA dft_GGAx(37)%ref / 'Reserved, no ref. available' /
DATA dft_GGAx(37)%wrn / 'never called in QE' /
! BR0
DATA dft_GGAx(38)%ref / 'vdW-DF2-b86r+HF/4: Phys. Rev. B 89, 121103(R) (2014)+&
&J. Chem. Phys. 146, 234106 (2017), PRX 12, 041003 (2022)' /
DATA dft_GGAx(38)%wrn / 'none' /
! CX16 (reserved P.H.)
DATA dft_GGAx(39)%ref / 'Reserved, no ref. available' /
DATA dft_GGAx(39)%wrn / 'none' /
! C090
DATA dft_GGAx(40)%ref / 'vdW-DF-c09+HF/4: Phys. Rev. B 81, 161104(R) (2010)+&
&J. Chem. Phys. 146, 234106 (2017)' /
DATA dft_GGAx(40)%wrn / 'none' /
! B86X
DATA dft_GGAx(41)%ref / '[B86B exchange * 0.75]' /
DATA dft_GGAx(41)%wrn / 'none' /
! B88X
DATA dft_GGAx(42)%ref / '[Becke88 exchange * 0.50]' /
DATA dft_GGAx(42)%wrn / 'none' /
! BEEX
DATA dft_GGAx(43)%ref / 'BEE exchange' /
DATA dft_GGAx(43)%wrn / 'none' /
! HHNX
DATA dft_GGAx(44)%ref / 'Hammer-Hansen-Norskov' /
DATA dft_GGAx(44)%wrn / 'none' /
! W31X vdW-DF3-opt1 exchange
DATA dft_GGAx(45)%ref / 'D. Chakraborty, K. Berland, and T. Thonhauser, JCTC 16, 5893 (2020)' /
DATA dft_GGAx(45)%wrn / 'none' /
! W32X vdW-DF3-opt2 exchange
DATA dft_GGAx(46)%ref / 'D. Chakraborty, K. Berland, and T. Thonhauser, JCTC 16, 5893 (2020)' /
DATA dft_GGAx(46)%wrn / 'none' /
! AHRR (reserved P.H., testing)
DATA dft_GGAx(47)%ref / 'V. Shukla et al, PRX 12, 041003 (2022)' /
! EHPB (reserved P.H.)
DATA dft_GGAx(48)%ref / 'Reserved, No ref. available' /
DATA dft_GGAx(48)%wrn / 'none' /
! HJPB (Short-ranged PBE exchange by HJS08 parameters, cross-reference)
DATA dft_GGAx(49)%ref / 'Short-ranged pbe exchange as set by Henderson et al, &
&J. Chem. Phys. 128, 194105 (2008); Compare PBE-AH' /
DATA dft_GGAx(49)%wrn / 'none' /
! HJPS (Short-ranged PBEsol exchange by HJS08 param, cross-reference)
DATA dft_GGAx(50)%ref / 'Short-ranged pbesol exchange as set by Henderson et al, &
& J. Chem. Phys. 128, 194105 (2008); Compare PBESOL-AH' /
DATA dft_GGAx(50)%wrn / 'none' /
!
!
! ---- GGA correlation ----
! NOGC
DATA dft_GGAc(0)%ref / 'No GGA correlation - default' /
DATA dft_GGAc(0)%wrn / 'none' /
! P86 Perdew86
DATA dft_GGAc(1)%ref / 'J.P.Perdew, PRB 33, 8822 (1986)' /
DATA dft_GGAc(1)%wrn / 'none' /
! GGC Perdew-Wang 91 corr.
DATA dft_GGAc(2)%ref / 'J.P.Perdew and Y. Wang, PRB 46, 6671 (1992)' /
DATA dft_GGAc(2)%wrn / 'none' /
! BLYP Lee-Yang-Parr
DATA dft_GGAc(3)%ref / 'C.Lee, W.Yang, R.G.Parr, PRB 37, 785 (1988)' /
DATA dft_GGAc(3)%wrn / 'none' /
! PBC Perdew-Burke-Ernzenhof corr.
DATA dft_GGAc(4)%ref / 'J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)' /
DATA dft_GGAc(4)%wrn / 'none' /
! HCTH Cambridge corr, Handy et al.
DATA dft_GGAc(5)%ref / 'Handy et al, JCP 109, 6264 (1998)' /
DATA dft_GGAc(5)%wrn / 'none' /
! xxxx
DATA dft_GGAc(6)%ref / 'void' /
DATA dft_GGAc(6)%wrn / 'no GGAc functional available with this ID' /
! B3LP b3lyp (Lee-Yang-Parr*0.81)
DATA dft_GGAc(7)%ref / 'P.J. Stephens,F.J. Devlin,C.F. Chabalowski,M.J. Frisch, &
&J.Phys.Chem 98, 11623 (1994)' /
DATA dft_GGAc(7)%wrn / 'none' /
! PSC PBEsol corr
DATA dft_GGAc(8)%ref / 'J.P. Perdew et al., PRL 100, 136406 (2008)' /
DATA dft_GGAc(8)%wrn / 'none' /
! PBE same as PBX, back-compatibility
DATA dft_GGAc(9)%ref / 'J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)' /
DATA dft_GGAc(9)%wrn / 'none' /
! void
DATA dft_GGAc(10)%ref / 'void' /
DATA dft_GGAc(10)%wrn / 'no GGAc functional available with this ID' /
! void
DATA dft_GGAc(11)%ref / 'void' /
DATA dft_GGAc(11)%wrn / 'no GGAc functional available with this ID' /
! Q2DC correlation grad corr.
DATA dft_GGAc(12)%ref / 'L. Chiodo et al., PRL 108, 126402 (2012)' /
DATA dft_GGAc(12)%wrn / 'none' /
! X3LC (Lee-Yang-Parr*0.871)
DATA dft_GGAc(13)%ref / 'X. Xu, W.A Goddard III, PNAS 101, 2673 (2004)' /
DATA dft_GGAc(13)%wrn / 'none' /
! BEEC beef correlation
DATA dft_GGAc(14)%ref / 'BEEF correlation' /
DATA dft_GGAc(14)%wrn / 'none' /
!
!
! ---- MGGA (exchange+correlation) ----
!
! NONE
DATA dft_MGGA(0)%ref / 'No mGGA exchange.' /
DATA dft_MGGA(0)%wrn / 'none' /
! TPSS
DATA dft_MGGA(1)%ref / 'J.Tao, J.P.Perdew, V.N.Staroverov, G.E. Scuseria, PRL 91, 146401 (2003)' /
DATA dft_MGGA(1)%wrn / 'none' /
! M06L
DATA dft_MGGA(2)%ref / 'Y. Zhao and D. G. Truhlar, JCP 125, 194101 (2006)' /
DATA dft_MGGA(2)%wrn / 'none' /
! TB09
DATA dft_MGGA(3)%ref / 'F. Tran and P. Blaha, Phys.Rev.Lett. 102, 226401 (2009)' /
DATA dft_MGGA(3)%wrn / 'needs Libxc, provides only potential' /
! void
DATA dft_MGGA(4)%ref / 'void' /
DATA dft_MGGA(4)%wrn / 'no MGGA functional available with this ID' /
! SCAN
DATA dft_MGGA(5)%ref / 'J Sun, A Ruzsinszky and J Perdew, PRL 115, 36402 (2015)' /
DATA dft_MGGA(5)%wrn / 'needs Libxc' /
! SCA0
DATA dft_MGGA(6)%ref / 'K Hui and J-D. Chai, JCP 144, 44114 (2016)' /
DATA dft_MGGA(6)%wrn / 'needs Libxc' /
! R2SCAN
DATA dft_MGGA(7)%ref / 'J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, &
&and J. Sun, JPCL 11, 8208 (2020)' /
DATA dft_MGGA(7)%wrn / 'needs Libxc' /
! RSCAN
DATA dft_MGGA(8)%ref / 'A. P. Bartók, J. R. Yates., JCP 150, 161101 (2019)' /
DATA dft_MGGA(8)%wrn / 'needs Libxc' /
!
!
! ---- Full DFTs ----
!
! PZ / LDA
DATA dft_full_descr(1) / 'Perdew-Zunger LDA' /
! PW
DATA dft_full_descr(2) / 'LDA with PW correlation' /
! VWN-RPA
DATA dft_full_descr(3) / 'VWN LDA using vwn1-rpa parametrization' /
! OEP
DATA dft_full_descr(4) / 'Optimized Effective Potential. No GC part, no corr. by default' /
! KLI
DATA dft_full_descr(5) / 'KLI - currently not implemented' /
! HF
DATA dft_full_descr(6) / 'HF no GC part (nor LDA...) and no correlation by default' /
! PBE
DATA dft_full_descr(7) / 'Perdew-Burke-Ernzerhof GGA' /
! B88
DATA dft_full_descr(8) / 'Becke88 (beta=0.0042)' /
! BP
DATA dft_full_descr(9) / 'Becke-Perdew grad.corr.' /
! PW91
DATA dft_full_descr(10) / 'PW91 (aka GGA)' /
! REVPBE
DATA dft_full_descr(11) / 'revPBE (Zhang-Yang)' /
! PBESOL
DATA dft_full_descr(12) / 'PBEsol' /
! BLYP
DATA dft_full_descr(13) / 'Becke-Lee-Yang-Parr LDA+GGA' /
! OPTBK88
DATA dft_full_descr(14) / 'optB88' /
! OPTB86B
DATA dft_full_descr(15) / 'optB86' /
! PBC
DATA dft_full_descr(16) / 'PBC = PW + PBC' /
! HCTH
DATA dft_full_descr(17) / 'HCTH/120' /
! OLYP
DATA dft_full_descr(18) / 'OLYP = OPTX + LYP' /
! WC
DATA dft_full_descr(19) / 'Wu-Cohen' /
! PW86PBE
DATA dft_full_descr(20) / 'PW86 exchange + PBE correlation' /
! B86BPBE
DATA dft_full_descr(21) / 'B86b exchange + PBE correlation' /
! PBEQ2D
DATA dft_full_descr(22) / 'PBEQ2D' /
! SOGGA
DATA dft_full_descr(23) / 'SOGGA' /
! EV93
DATA dft_full_descr(24) / 'Engel-Vosko' /
! RPBE
DATA dft_full_descr(25) / 'RPBE' /
! PBE0
DATA dft_full_descr(26) / 'PBE0 in: Perdew, Ernzerhof, Burke, JCP 105, 9982 (1996)' /
! B86BPBEX
DATA dft_full_descr(27) / 'B86bPBE hybrid' /
! BHAHLYP
DATA dft_full_descr(28) / 'Becke half-and-half LYP' /
! HSE
DATA dft_full_descr(29) / 'Heyd-Scuseria-Ernzerhof (HSE 06, see references)' /
! GAUP / GAUPBE
DATA dft_full_descr(30) / 'Gau-PBE (also gaup)' /
! B3LYP
DATA dft_full_descr(31) / 'B3LYP' /
! B3LYP-V1R
DATA dft_full_descr(32) / 'B3LYP-VWN1-RPA' /
! X3LYP
DATA dft_full_descr(33) / 'X3LYP' /
! TPSS
DATA dft_full_descr(34) / 'TPSS Meta-GGA' /
! M06L
DATA dft_full_descr(35) / 'M06L Meta-GGA' /
! TB09
DATA dft_full_descr(36) / 'TB09 Meta-GGA - needs Libxc' /
! SCAN
DATA dft_full_descr(37) / 'SCAN Meta-GGA - needs Libxc.' /
! SCAN0
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(41) / 'PBESOL-AH: HJS implementation (PBEsol params).' /
! RSCAN
DATA dft_full_descr(42) / 'RSCAN Meta-GGA - needs Libxc.' /
!
END MODULE qe_dft_refs
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