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potential for LYP done
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@ -13,7 +13,7 @@
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# GGA = 2: LYP,PBE
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# GGA = 2: LYP,PBE
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# Hybrid = 4:
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# Hybrid = 4:
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# Hartree-Fock = 666
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# Hartree-Fock = 666
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0 H
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2 LYP
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# quadrature grid SG-n
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# quadrature grid SG-n
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1
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1
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# Number of states in ensemble (nEns)
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# Number of states in ensemble (nEns)
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@ -22,8 +22,8 @@ subroutine ULYP_gga_correlation_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
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double precision :: ra,rb,r
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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 :: ga,gab,gb,g
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double precision :: dfdra,dfdrb
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double precision :: dfdra,dfdrb
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double precision :: fdga,dfdgb
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double precision :: dfdga,dfdgab,dfdgb
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double precision :: doda,dodb,ddda,dddb
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double precision :: dodra,dodrb,dddra,dddrb
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double precision :: a,b,c,d
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double precision :: a,b,c,d
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double precision :: Cf,omega,delta
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double precision :: Cf,omega,delta
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@ -65,12 +65,67 @@ 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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vAO = weight(iG)*AO(mu,iG)*AO(nu,iG)
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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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dodra = (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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dodrb = dodra
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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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dddra = - c/3d0*r**(-4d0/3d0) &
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- d/(3d0*(1d0 + d*r**(-1d0/3d0))*r**(-4d0/3d0)
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+ d**2/(3d0*(1d0 + d*r**(-1d0/3d0))**2)*r**(-5d0/3d0) &
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dddb = ddda
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- d/(3d0*(1d0 + d*r**(-1d0/3d0))*r**(-4d0/3d0))
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dddrb = dddra
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dfdra = - 4d0*a/(1d0 + d*r**(-1d0/3d0))*rb/r &
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- 4d0/3d0*a*d/(1d0 + d*r**(-1d0/3d0))**2*ra*rb/r**(7d0/3d0) &
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+ 4d0*a/(1d0 + d*r**(-1d0/3d0))*ra*rb/r &
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- a*b*omega*rb*( &
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+ 2d0**(11d0/3d0)*Cf*(ra**(8d0/3d0) + rb**(8d0/3d0)) &
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+ (47d0/18d0 - 7d0*delta/18d0)*g &
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- (5d0/2d0 - delta/18d0)*(ga + gb) &
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- (delta - 11d0)/9d0*(ra/r*ga + rb/r*gb) &
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- 4d0/3d0*r/rb*g &
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+ (4d0/3d0*r/rb - 2d0*ra/rb)*gb &
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+ 4d0/3d0*r/rb*ga ) &
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- a*b*omega*ra*rb*( &
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+ 8d0/3d0*2d0**(11d0/3d0)*Cf*ra**(5d0/3d0) &
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- 7d0*dddra/18d0*g &
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+ dddra/18d0*(ga + gb) &
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- dddra/9d0*(ra/r*ga + rb/r*gb) &
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- (delta - 11d0)/(9d0*r)*(-ra/r*ga - rb/r*gb + ga) ) &
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- a*b*dodra*ra*rb*( &
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+ 2d0**(11d0/3d0)*Cf*(ra**(8d0/3d0) + rb**(8d0/3d0)) &
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+ (47d0/18d0 - 7d0*delta/18d0)*g &
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- (5d0/2d0 - delta/18d0)*(ga + gb) &
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- (delta - 11d0)/9d0*(ra/r*ga + rb/r*gb) ) &
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- a*b*dodra*( &
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- 2d0*r**2/3d0*g &
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+ (2d0*r**2/3d0 - ra**2)*gb &
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+ (2d0*r**2/3d0 - rb**2)*ga )
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dfdrb = - 4d0*a/(1d0 + d*r**(-1d0/3d0))*ra/r &
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- 4d0/3d0*a*d/(1d0 + d*r**(-1d0/3d0))**2*ra*rb/r**(7d0/3d0) &
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+ 4d0*a/(1d0 + d*r**(-1d0/3d0))*ra*rb/r &
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- a*b*omega*ra*( &
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+ 2d0**(11d0/3d0)*Cf*(ra**(8d0/3d0) + rb**(8d0/3d0)) &
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+ (47d0/18d0 - 7d0*delta/18d0)*g &
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- (5d0/2d0 - delta/18d0)*(ga + gb) &
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- (delta - 11d0)/9d0*(ra/r*ga + rb/r*gb) &
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- 4d0/3d0*r/ra*g &
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+ (4d0/3d0*r/ra - 2d0*ra/rb)*ga &
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+ 4d0/3d0*r/ra*gb ) &
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- a*b*omega*ra*rb*( &
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+ 8d0/3d0*2d0**(11d0/3d0)*Cf*rb**(5d0/3d0) &
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- 7d0*dddrb/18d0*g &
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+ dddrb/18d0*(ga + gb) &
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- dddrb/9d0*(ra/r*ga + rb/r*gb) &
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- (delta - 11d0)/(9d0*r)*(-ra/r*ga - rb/r*gb + gb) ) &
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- a*b*dodrb*ra*rb*( &
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+ 2d0**(11d0/3d0)*Cf*(ra**(8d0/3d0) + rb**(8d0/3d0)) &
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+ (47d0/18d0 - 7d0*delta/18d0)*g &
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- (5d0/2d0 - delta/18d0)*(ga + gb) &
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- (delta - 11d0)/9d0*(ra/r*ga + rb/r*gb) ) &
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- a*b*dodrb*( &
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- 2d0*r**2/3d0*g &
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+ (2d0*r**2/3d0 - ra**2)*gb &
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+ (2d0*r**2/3d0 - rb**2)*ga )
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Fc(mu,nu,1) = Fc(mu,nu,1) + vAO*dfdra
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Fc(mu,nu,1) = Fc(mu,nu,1) + vAO*dfdra
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@ -86,12 +141,12 @@ 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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+ 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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gbAO = weight(iG)*gbAO
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dfdga = -a*b*omega*(-rb**2 + ra*rb*(1d0/9d0 - (delta-11d0)/9d0*ra/r - delta/3d0))
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dfdgab = -a*b*omega*(-2d0/3d0*r**2 + ra*rb*(47d0/18d0 - 7d0*delta/18d0))
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dfdgb = -a*b*omega*(-ra**2 + ra*rb*(1d0/9d0 - (delta-11d0)/9d0*rb/r - delta/3d0))
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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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Fc(mu,nu,1) = Fc(mu,nu,1) + 2d0*gaAO*dfdga + gbAO*dfdgab
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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,2) = Fc(mu,nu,2) + 2d0*gbAO*dfdgb + gaAO*dfdgab
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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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end if
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