subroutine UPBE_gga_correlation_energy(nGrid,weight,rho,drho,Ec) ! Compute unrestricted PBE GGA correlation energy implicit none include 'parameters.h' ! Input variables integer,intent(in) :: nGrid double precision,intent(in) :: weight(nGrid) double precision,intent(in) :: rho(nGrid,nspin) double precision,intent(in) :: drho(ncart,nGrid,nspin) ! Local variables integer :: iG double precision :: ra,rb,r,rs,z double precision :: ga,gab,gb,g double precision :: a,b,c,d double precision :: gam,beta double precision :: A_p,a1_p,b1_p,b2_p,b3_p,b4_p double precision :: A_f,a1_f,b1_f,b2_f,b3_f,b4_f double precision :: A_a,a1_a,b1_a,b2_a,b3_a,b4_a double precision :: ec_z,ec_p,ec_f,ec_a double precision :: fz,d2fz double precision :: H,kf,ks,t,phi ! Output variables double precision :: Ec(nsp) ! Parameters for PW92 A_p = 0.031091d0 a1_p = 0.21370d0 b1_p = 7.5957d0 b2_p = 3.5876d0 b3_p = 1.6382d0 b4_p = 0.49294d0 A_f = 0.015545d0 a1_f = 0.20548d0 b1_f = 14.1189d0 b2_f = 6.1977d0 b3_f = 3.3662d0 b4_f = 0.62517d0 A_a = 0.016887d0 a1_a = 0.11125d0 b1_a = 10.357d0 b2_a = 3.6231d0 b3_a = 0.88026d0 b4_a = 0.49671d0 ! Parameters PBE gam = (1d0 - log(2d0))/pi**2 beta = 0.066725d0 ! Initialization Ec(:) = 0d0 do iG=1,nGrid ra = max(0d0,rho(iG,1)) rb = max(0d0,rho(iG,2)) r = ra + rb z = (ra - rb)/r ! alpha-alpha contribution if(ra > threshold) then rs = (4d0*pi*ra/3d0)**(-1d0/3d0) ec_f = b1_f*sqrt(rs) + b2_f*rs + b3_f*rs**(3d0/2d0) + b4_f*rs**2 ec_f = -2d0*A_f*(1d0 + a1_f*rs)*log(1d0 + 1d0/(2d0*A_f*ec_f)) ga = drho(1,iG,1)*drho(1,iG,1) + drho(2,iG,1)*drho(2,iG,1) + drho(3,iG,1)*drho(3,iG,1) kf = (3d0*pi**2*ra)**(1d0/3d0) ks = sqrt(4d0*kf/pi) phi = 1d0 t = sqrt(ga)/(2d0*phi*ks*ra) A = beta/gam/(exp(-ec_f/(gam*phi**3)) - 1d0) H = gam*phi**3*log(1d0 + beta/gam*t**2*((1d0 + A*t**2)/(1d0 + A*t**2 + A**2*t**4))) Ec(1) = Ec(1) + weight(iG)*(ec_f + H)*ra end if r = ra + rb ! alpha-beta contribution if(r > threshold) then rs = (4d0*pi*r/3d0)**(-1d0/3d0) fz = (1d0 + z)**(4d0/3d0) + (1d0 - z)**(4d0/3d0) - 2d0 fz = fz/(2d0*(2d0**(1d0/3d0) - 1d0)) d2fz = 4d0/(9d0*(2**(1d0/3d0) - 1d0)) ec_p = b1_p*sqrt(rs) + b2_p*rs + b3_p*rs**(3d0/2d0) + b4_p*rs**2 ec_p = -2d0*A_p*(1d0 + a1_p*rs)*log(1d0 + 1d0/(2d0*A_p*ec_p)) ec_f = b1_f*sqrt(rs) + b2_f*rs + b3_f*rs**(3d0/2d0) + b4_f*rs**2 ec_f = -2d0*A_f*(1d0 + a1_f*rs)*log(1d0 + 1d0/(2d0*A_f*ec_f)) ec_a = b1_a*sqrt(rs) + b2_a*rs + b3_a*rs**(3d0/2d0) + b4_a*rs**2 ec_a = +2d0*A_a*(1d0 + a1_a*rs)*log(1d0 + 1d0/(2d0*A_a*ec_a)) ec_z = ec_p + ec_a*fz/d2fz*(1d0-z**4) + (ec_f - ec_p)*fz*z**4 ga = drho(1,iG,1)*drho(1,iG,1) + drho(2,iG,1)*drho(2,iG,1) + drho(3,iG,1)*drho(3,iG,1) gb = drho(1,iG,2)*drho(1,iG,2) + drho(2,iG,2)*drho(2,iG,2) + drho(3,iG,2)*drho(3,iG,2) gab = drho(1,iG,1)*drho(1,iG,2) + drho(2,iG,1)*drho(2,iG,2) + drho(3,iG,1)*drho(3,iG,2) g = ga + 2d0*gab + gb rs = (4d0*pi*r/3d0)**(-1d0/3d0) kf = (3d0*pi**2*r)**(1d0/3d0) ks = sqrt(4d0*kf/pi) phi = ((1d0 + z)**(2d0/3d0) + (1d0 - z)**(2d0/3d0))/2d0 t = sqrt(g)/(2d0*phi*ks*r) A = beta/gam/(exp(-ec_p/(gam*phi**3)) - 1d0) H = gam*phi**3*log(1d0 + beta/gam*t**2*((1d0 + A*t**2)/(1d0 + A*t**2 + A**2*t**4))) Ec(2) = Ec(2) - weight(iG)*(ec_p + H)*r end if ! beta-beta contribution if(rb > threshold) then rs = (4d0*pi*rb/3d0)**(-1d0/3d0) ec_f = b1_f*sqrt(rs) + b2_f*rs + b3_f*rs**(3d0/2d0) + b4_f*rs**2 ec_f = -2d0*A_f*(1d0 + a1_f*rs)*log(1d0 + 1d0/(2d0*A_f*ec_f)) gb = drho(1,iG,2)*drho(1,iG,2) + drho(2,iG,2)*drho(2,iG,2) + drho(3,iG,2)*drho(3,iG,2) kf = (3d0*pi**2*rb)**(1d0/3d0) ks = sqrt(4d0*kf/pi) phi = 1d0 t = sqrt(gb)/(2d0*phi*ks*rb) A = beta/gam/(exp(-ec_f/(gam*phi**3)) - 1d0) H = gam*phi**3*log(1d0 + beta/gam*t**2*((1d0 + A*t**2)/(1d0 + A*t**2 + A**2*t**4))) Ec(3) = Ec(3) + weight(iG)*(ec_f + H)*rb end if end do Ec(2) = Ec(2) - Ec(1) - Ec(3) end subroutine UPBE_gga_correlation_energy