mirror of https://gitlab.com/QEF/q-e.git
Added Engel-Vosko XC, courtesy of Guido Roma
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10800 c92efa57-630b-4861-b058-cf58834340f0
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giannozz
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b02439b842
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13a55144da
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@ -113,6 +113,7 @@ module funct
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! "vdw-df3"="sla+pw+obk8+vdw1" = vdW-DF3
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! "vdw-df4"="sla+pw+ob86+vdw1" = vdW-DF4
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! "optbk88"="sla+pw+obk8" = optB88
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! "ev93" = "sla+pw+evx+nogc" = Engel-Vosko
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!
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! Any nonconflicting combination of the following keywords is acceptable:
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!
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@ -164,6 +165,7 @@ module funct
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! "b86b" Becke (1986) exchange igcx =22
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! "obk8" optB88 exchange igcx =23
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! "ob86" optB86b exchange igcx =24
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! "evx" Engel-Vosko exchange igc = 25
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!
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! Gradient Correction on Correlation:
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! "nogc" none igcc =0 (default)
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@ -230,6 +232,7 @@ module funct
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! m06l Y. Zhao and D. G. Truhlar, JCP 125, 194101 (2006)
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! gau-pbe J.-W. Song, K. Yamashita, K. Hirao JCP 135, 071103 (2011)
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! rVV10 R. Sabatini et al. Phys. Rev. B 87, 041108(R) (2013)
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! ev93 Engel-Vosko, Phys. Rev. B 47, 13164 (1993)
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!
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! NOTE ABOUT HSE: there are two slight deviations with respect to the HSE06
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! functional as it is in Gaussian code (that is considered as the reference
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@ -279,7 +282,7 @@ module funct
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!
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! data
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integer :: nxc, ncc, ngcx, ngcc, ncnl
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parameter (nxc = 8, ncc =10, ngcx =24, ngcc = 12, ncnl=3)
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parameter (nxc = 8, ncc =10, ngcx =25, ngcc = 12, ncnl=3)
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character (len=4) :: exc, corr
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character (len=4) :: gradx, gradc, nonlocc
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dimension exc (0:nxc), corr (0:ncc), gradx (0:ngcx), gradc (0: ngcc), nonlocc (0: ncnl)
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@ -291,7 +294,7 @@ module funct
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data gradx / 'NOGX', 'B88', 'GGX', 'PBX', 'RPB', 'HCTH', 'OPTX',&
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'TPSS', 'PB0X', 'B3LP','PSX', 'WCX', 'HSE', 'RW86', 'PBE', &
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'META', 'C09X', 'SOX', 'M6LX', 'Q2DX', 'GAUP', 'PW86', 'B86B', &
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'OBK8','OB86' /
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'OBK8','OB86', 'EVX' /
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data gradc / 'NOGC', 'P86', 'GGC', 'BLYP', 'PBC', 'HCTH', 'TPSS',&
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'B3LP', 'PSC', 'PBE', 'META', 'M6LC', 'Q2DC' /
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@ -642,6 +645,16 @@ CONTAINS
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call set_dft_value (inlc,0) ! Default
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dft_defined = .true.
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! special case : Engel-Vosko
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else if ( matches( 'EV93', dftout ) ) THEN
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!
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CALL set_dft_value( iexch, 1 ) !
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CALL set_dft_value( icorr, 4 ) !
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CALL set_dft_value( igcx, 25 )
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CALL set_dft_value( igcc, 0)
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call set_dft_value (inlc,0) ! Default
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dft_defined = .true.
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END IF
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!
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@ -1102,6 +1115,8 @@ CONTAINS
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shortname_ = 'M06L'
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else if (iexch_==1.and.icorr_==4.and.igcx_==17.and.igcc_==4) then
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shortname_ = 'SOGGA'
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else if (iexch_==1.and.icorr_==4.and.igcx_==25.and.igcc_==0) then
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shortname_ = 'EV93'
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else
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shortname_ = ' '
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end if
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@ -1505,6 +1520,8 @@ subroutine gcxc (rho, grho, sx, sc, v1x, v2x, v1c, v2c)
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call pbex (rho, grho, 5, sx, v1x, v2x)
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elseif (igcx == 24) then ! 'optB86b'
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call pbex (rho, grho, 6, sx, v1x, v2x)
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elseif (igcx == 25) then ! 'ev93'
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call pbex (rho, grho, 7, sx, v1x, v2x)
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else
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sx = 0.0_DP
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v1x = 0.0_DP
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@ -1616,13 +1633,15 @@ subroutine gcx_spin (rhoup, rhodw, grhoup2, grhodw2, &
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v2xup = 2.0_DP * v2xup
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v2xdw = 2.0_DP * v2xdw
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elseif (igcx == 3 .or. igcx == 4 .or. igcx == 8 .or. &
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igcx == 10 .or. igcx == 12 .or. igcx == 20) then
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igcx == 10 .or. igcx == 12 .or. igcx == 20 .or. igcx == 25) then
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! igcx=3: PBE, igcx=4: revised PBE, igcx=8: PBE0, igcx=10: PBEsol
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! igcx=12: HSE, igcx=20: gau-pbe
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! igcx=12: HSE, igcx=20: gau-pbe, igcx=25: ev93
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if (igcx == 4) then
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iflag = 2
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elseif (igcx == 10) then
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iflag = 3
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elseif (igcx == 25) then
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iflag = 7
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else
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iflag = 1
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endif
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@ -1844,12 +1863,15 @@ subroutine gcx_spin_vec(rhoup, rhodw, grhoup2, grhodw2, &
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sx = 0.5_DP * (sxup + sxdw)
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v2xup = 2.0_DP * v2xup
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v2xdw = 2.0_DP * v2xdw
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case(3,4,8,10,12)
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! igcx=3: PBE, igcx=4: revised PBE, igcx=8 PBE0, igcx=10: PBEsol
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case(3,4,8,10,12,25)
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! igcx=3: PBE, igcx=4: revised PBE, igcx=8 PBE0, igcx=10: PBEsol,
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! igcx=25: EV93
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if (igcx == 4) then
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iflag = 2
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elseif (igcx == 10) then
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iflag = 3
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elseif (igcx == 25) then
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iflag = 7
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else
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iflag = 1
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endif
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@ -807,6 +807,7 @@ subroutine pbex (rho, grho, iflag, sx, v1x, v2x)
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! iflag=4 PBEQ2D: L. Chiodo et al., PRL 108, 126402 (2012)
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! iflag=5 optB88: Klimes et al., J. Phys. Cond. Matter, 22, 022201 (2010)
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! iflag=6 optB86b: Klimes et al., Phys. Rev. B 83, 195131 (2011)
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! iflag=7 ev: Engel and Vosko, PRB 47, 13164 (1991)
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!
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USE kinds, ONLY : DP
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USE constants, ONLY : pi
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@ -833,11 +834,13 @@ subroutine pbex (rho, grho, iflag, sx, v1x, v2x)
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c2 = 3.093667726280136_DP, c5 = 4._DP * third, &
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c6 = c2*2.51984210, c7=5._DP/6._DP, c8=0.8_DP ! (3pi^2)^(1/3)*2^(4/3)
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! parameters of the functional
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real(DP) :: k (6), mu(6)
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real(DP) :: k (6), mu(6), ev(6)
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! pbe rpbe pbesol pbeq2d optB88 optB86b
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data k / 0.804_DP, 1.2450D0, 0.804_DP , 0.804_DP , 0.0 , 0.0 /, &
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mu/ 0.21951_DP, 0.21951_DP, 0.12345679012345679012_DP, &
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0.12345679012345679, 0.22 , 0.1234/
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0.12345679012345679, 0.22 , 0.1234/, &
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ev / 1.647127_DP, 0.980118_DP, 0.017399_DP, 1.523671_DP, 0.367229_DP, &
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0.011282_DP / ! a and b parameters of Engel and Vosko
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agrho = sqrt (grho)
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kf = c2 * rho**third
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dsg = 0.5_DP / kf
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@ -866,6 +869,11 @@ subroutine pbex (rho, grho, iflag, sx, v1x, v2x)
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elseif ( iflag == 6) then
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p=mu(iflag)*s1*s1
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fx = p / ( 1 + p )**c8
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elseif ( iflag == 7) then
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s=s2*s2
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f1 = 1 + ev(1)*s2 + ev(2)*s + ev(3)*s*s2
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f2 = 1 + ev(4)*s2 + ev(5)*s + ev(6)*s*s2
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fx = f1 / f2 - 1
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else
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f1 = s2 * mu(iflag) / k (iflag)
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f2 = 1._DP + f1
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@ -894,6 +902,10 @@ subroutine pbex (rho, grho, iflag, sx, v1x, v2x)
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dfx=2*fx/s1-fx/dfx1*(ab*c+ab*s1/sqrt(p*p+1)*c6)
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elseif (iflag == 6) then
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dfx=2*mu(iflag)*s1*fx*(1+(1-c8)*p)/(p*(1+p))
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elseif (iflag == 7) then
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dfx = ev(1) + 2*ev(2)*s2 + 3*ev(3)*s
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dfx1 = ev(4) + 2*ev(5)*s2 + 3*ev(6)*s
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dfx = 2 * s1 * ( dfx - f1*dfx1/f2 ) / f2
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else
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dfx1 = f2 * f2
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dfx = 2._DP * mu(iflag) * s1 / dfx1
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