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working on LYP potential
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@ -21,13 +21,16 @@ subroutine ULYP_gga_correlation_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
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double precision :: vAO,gaAO,gbAO
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double precision :: ra,rb,r
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double precision :: ga,gab,gb,g
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double precision :: dfdra,dfdrb
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double precision :: fdga,dfdgb
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double precision :: doda,dodb,ddda,dddb
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double precision :: a,b,c,d
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double precision :: Cf,omega,delta
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! Output variables
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double precision,intent(out) :: Fc(nBas,nBas)
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double precision,intent(out) :: Fc(nBas,nBas,nspin)
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! Prameter of the functional
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@ -40,7 +43,7 @@ subroutine ULYP_gga_correlation_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
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! Compute matrix elements in the AO basis
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Fc(:,:) = 0d0
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Fc(:,:,:) = 0d0
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do mu=1,nBas
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do nu=1,nBas
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@ -62,7 +65,16 @@ subroutine ULYP_gga_correlation_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
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vAO = weight(iG)*AO(mu,iG)*AO(nu,iG)
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Fc(mu,nu) = Fc(mu,nu) + vAO
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doda = (d/(3d0*r**(4d0/3d0)*(1d0 + d*r**(-1d0/3d0)) + c/(3d0*r**(4d0/3d0)) - 11d0/(3d0*r))*omega
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dodb = doda
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ddda = - c/3d0*r**(-4d0/3d0) + d**2/(3d0*(1d0 + d*r**(-1d0/3d0))**2)*r**(-5d0/3d0) *
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- d/(3d0*(1d0 + d*r**(-1d0/3d0))*r**(-4d0/3d0)
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dddb = ddda
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Fc(mu,nu,1) = Fc(mu,nu,1) + vAO*dfdra
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Fc(mu,nu,2) = Fc(mu,nu,2) + vAO*dfdrb
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gaAO = drho(1,iG,1)*(dAO(1,mu,iG)*AO(nu,iG) + AO(mu,iG)*dAO(1,nu,iG)) &
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+ drho(2,iG,1)*(dAO(2,mu,iG)*AO(nu,iG) + AO(mu,iG)*dAO(2,nu,iG)) &
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@ -74,7 +86,12 @@ subroutine ULYP_gga_correlation_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
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+ drho(3,iG,2)*(dAO(3,mu,iG)*AO(nu,iG) + AO(mu,iG)*dAO(3,nu,iG))
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gbAO = weight(iG)*gbAO
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Fc(mu,nu) = Fc(mu,nu) + 2d0*gaAO + gbAO
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dfdga = -a*b*omega*(-rb**2 + 2d0/3d0*r**2 + ra*rb*( - 5d0/2d0 - (delta-11d0)/9d0*ra/r + delta/18d0))
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dfdgb = -a*b*omega*(-ra**2 + 2d0/3d0*r**2 + ra*rb*( - 5d0/2d0 - (delta-11d0)/9d0*rb/r + delta/18d0))
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Fc(mu,nu,1) = Fc(mu,nu,1) + 2d0*gaAO*dfdga
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Fc(mu,nu,2) = Fc(mu,nu,2) + 2d0*gbAO*dfdgb
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end if
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@ -24,8 +24,23 @@ subroutine unrestricted_gga_correlation_potential(DFA,nEns,wEns,nGrid,weight,nBa
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double precision,intent(out) :: Fc(nBas,nBas,nspin)
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! Coefficients for GGA correlation functional
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! Select GGA exchange functional
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! Compute GGA correlation matrix in the AO basis
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select case (DFA)
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case ('LYP')
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call ULYP_gga_correlation_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
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case ('PBE')
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! call UPBE_gga_correlation_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
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case default
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call print_warning('!!! GGA correlation potential not available !!!')
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stop
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end select
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end subroutine unrestricted_gga_correlation_potential
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