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Timo has updated references for vdW-DF3

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Paolo Giannozzi 2020-09-11 07:57:46 +02:00
parent f90f4f7602
commit 15c79d6c05
2 changed files with 6 additions and 6 deletions
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4
Modules/exchange_gga.f90
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@ -106,7 +106,7 @@ SUBROUTINE pbex( rho, grho, iflag, sx, v1x, v2x ) !<GPU:DEVIC
!! iflag=6 optB86b: Klimes et al., Phys. Rev. B 83, 195131 (2011)
!! iflag=7 ev: Engel and Vosko, PRB 47, 13164 (1991)
!! iflag=8 RPBE: B. Hammer, et al., Phys. Rev. B 59, 7413 (1999)
!! iflag=9 W31X: D. Chakraborty, K. Berland, and T. Thonhauser, TBD (2020)
!! iflag=9 W31X: D. Chakraborty, K. Berland, and T. Thonhauser, JCTC 16, 5893 (2020)
!
USE kinds, ONLY : DP
!
@ -1071,7 +1071,7 @@ SUBROUTINE b86b( rho, grho, iflag, sx, v1x, v2x ) !<GPU:DEVIC
!! iflag=1: A. D. Becke, J. Chem. Phys. 85, 7184 (1986) (B86b)
!! iflag=2: J. Klimes, Phys. Rev. B 83, 195131 (2011). (OptB86b)
!! iflag=3: I. Hamada, Phys. Rev. B 89, 121103(R) (B86R)
!! iflag=4: D. Chakraborty, K. Berland, and T. Thonhauser, TBD (2020)
!! iflag=4: D. Chakraborty, K. Berland, and T. Thonhauser, JCTC 16, 5893 (2020)
!
!! Ikutaro Hamada - HAMADA.Ikutaro@nims.go.jp
!! National Institute for Materials Science

8
Modules/funct.f90
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@ -270,8 +270,8 @@ MODULE funct
! b86b A.D.Becke, J.Chem.Phys. 85, 7184 (1986)
! ob86 Klimes, Bowler, Michaelides, PRB 83, 195131 (2011)
! b86r I. Hamada, Phys. Rev. B 89, 121103(R) (2014)
! w31x D. Chakraborty, K. Berland, and T. Thonhauser, TBD (2020)
! w32x D. Chakraborty, K. Berland, and T. Thonhauser, TBD (2020)
! w31x D. Chakraborty, K. Berland, and T. Thonhauser, JCTC 16, 5893 (2020)
! w32x D. Chakraborty, K. Berland, and T. Thonhauser, JCTC 16, 5893 (2020)
! pbe J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
! pw91 J.P.Perdew and Y. Wang, PRB 46, 6671 (1992)
! blyp C.Lee, W.Yang, R.G.Parr, PRB 37, 785 (1988)
@ -300,8 +300,8 @@ MODULE funct
! J. Chem. Phys. 148, 194115 (2018)
! vdW-DF-obk8 Klimes et al, J. Phys. Cond. Matter, 22, 022201 (2010)
! vdW-DF-ob86 Klimes et al, Phys. Rev. B, 83, 195131 (2011)
! vdW-DF3-opt1 D. Chakraborty, K. Berland, and T. Thonhauser, TBD (2020)
! vdW-DF3-opt2 D. Chakraborty, K. Berland, and T. Thonhauser, TBD (2020)
! vdW-DF3-opt1 D. Chakraborty, K. Berland, and T. Thonhauser, JCTC 16, 5893 (2020)
! vdW-DF3-opt2 D. Chakraborty, K. Berland, and T. Thonhauser, JCTC 16, 5893 (2020)
! vdW-DF-C6 K. Berland, D. Chakraborty, and T. Thonhauser, PRB 99, 195418 (2019)
! c09x V. R. Cooper, Phys. Rev. B 81, 161104(R) (2010)
! tpss J.Tao, J.P.Perdew, V.N.Staroverov, G.E. Scuseria,