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LYP done
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@ -6,7 +6,7 @@
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# GGA = 2: B88,G96,PBE
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# Hybrid = 4: B3LYP,PBE0
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# Hartree-Fock = 666
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2 B88
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1 S51
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# correlation rung:
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# Hartree = 0: H
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# LDA = 1: VWN5,eVWN5
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@ -19,8 +19,8 @@
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# Number of states in ensemble (nEns)
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3
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# occupation numbers
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1 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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1 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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1 1 0 0 0 0 0 0 0 0 0 0 0 0 0
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1 1 0 0 0 0 0 0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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1 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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@ -47,10 +47,10 @@ subroutine ULYP_gga_correlation_energy(nGrid,weight,rho,drho,Ec)
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if(r > threshold) then
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ga = drho(1,iG,1)**2 + drho(2,iG,1)**2 + drho(3,iG,1)**2
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gb = drho(1,iG,2)**2 + drho(2,iG,2)**2 + drho(3,iG,2)**2
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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)
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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)
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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)
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g = ga + gab + gb
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g = ga + 2d0*gab + gb
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omega = exp(-c*r**(-1d0/3d0))/(1d0 + d*r**(-1d0/3d0))*r**(-11d0/3d0)
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delta = c*r**(-1d0/3d0) + d*r**(-1d0/3d0)/(1d0 + d*r**(-1d0/3d0))
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@ -55,27 +55,27 @@ subroutine ULYP_gga_correlation_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
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if(r > threshold) then
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ga = drho(1,iG,1)**2 + drho(2,iG,1)**2 + drho(3,iG,1)**2
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gb = drho(1,iG,2)**2 + drho(2,iG,2)**2 + drho(3,iG,2)**2
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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)
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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)
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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)
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g = ga + gab + gb
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g = ga + 2d0*gab + gb
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omega = exp(-c*r**(-1d0/3d0))/(1d0 + d*r**(-1d0/3d0))*r**(-11d0/3d0)
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delta = c*r**(-1d0/3d0) + d*r**(-1d0/3d0)/(1d0 + d*r**(-1d0/3d0))
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vAO = weight(iG)*AO(mu,iG)*AO(nu,iG)
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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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dodra = (d/(3d0*r**(4d0/3d0)*(1d0 + d*r**(-1d0/3d0))) + c/(3d0*r**(4d0/3d0)) - 11d0/(3d0*r))*omega
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dodrb = dodra
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dddra = - c/3d0*r**(-4d0/3d0) &
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+ 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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- 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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+ 4d0*a/(1d0 + d*r**(-1d0/3d0))*ra*rb/r**2 &
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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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@ -102,14 +102,14 @@ subroutine ULYP_gga_correlation_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
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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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+ 4d0*a/(1d0 + d*r**(-1d0/3d0))*ra*rb/r**2 &
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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 - 2d0*rb/ra)*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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@ -128,7 +128,6 @@ subroutine ULYP_gga_correlation_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
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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,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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@ -142,7 +141,7 @@ subroutine ULYP_gga_correlation_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
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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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dfdgab = -a*b*omega*(-4d0/3d0*r**2 + 2d0*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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Fc(mu,nu,1) = Fc(mu,nu,1) + 2d0*gaAO*dfdga + gbAO*dfdgab
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