From d2b3d338a2bdd94d3e4b095c802de936c7c31aac Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Fri, 12 Feb 2021 22:34:20 +0100 Subject: [PATCH] working on LYP potential --- src/eDFT/ULYP_gga_correlation_potential.f90 | 25 ++++++++++++++++--- ...unrestricted_gga_correlation_potential.f90 | 19 ++++++++++++-- 2 files changed, 38 insertions(+), 6 deletions(-) diff --git a/src/eDFT/ULYP_gga_correlation_potential.f90 b/src/eDFT/ULYP_gga_correlation_potential.f90 index 18022a8..8c394bd 100644 --- a/src/eDFT/ULYP_gga_correlation_potential.f90 +++ b/src/eDFT/ULYP_gga_correlation_potential.f90 @@ -21,13 +21,16 @@ subroutine ULYP_gga_correlation_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fc) double precision :: vAO,gaAO,gbAO double precision :: ra,rb,r double precision :: ga,gab,gb,g + double precision :: dfdra,dfdrb + double precision :: fdga,dfdgb + double precision :: doda,dodb,ddda,dddb double precision :: a,b,c,d double precision :: Cf,omega,delta ! Output variables - double precision,intent(out) :: Fc(nBas,nBas) + double precision,intent(out) :: Fc(nBas,nBas,nspin) ! Prameter of the functional @@ -40,7 +43,7 @@ subroutine ULYP_gga_correlation_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fc) ! Compute matrix elements in the AO basis - Fc(:,:) = 0d0 + Fc(:,:,:) = 0d0 do mu=1,nBas do nu=1,nBas @@ -62,7 +65,16 @@ subroutine ULYP_gga_correlation_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fc) vAO = weight(iG)*AO(mu,iG)*AO(nu,iG) - Fc(mu,nu) = Fc(mu,nu) + vAO + doda = (d/(3d0*r**(4d0/3d0)*(1d0 + d*r**(-1d0/3d0)) + c/(3d0*r**(4d0/3d0)) - 11d0/(3d0*r))*omega + dodb = doda + + ddda = - c/3d0*r**(-4d0/3d0) + d**2/(3d0*(1d0 + d*r**(-1d0/3d0))**2)*r**(-5d0/3d0) * + - d/(3d0*(1d0 + d*r**(-1d0/3d0))*r**(-4d0/3d0) + dddb = ddda + + Fc(mu,nu,1) = Fc(mu,nu,1) + vAO*dfdra + + Fc(mu,nu,2) = Fc(mu,nu,2) + vAO*dfdrb gaAO = drho(1,iG,1)*(dAO(1,mu,iG)*AO(nu,iG) + AO(mu,iG)*dAO(1,nu,iG)) & + drho(2,iG,1)*(dAO(2,mu,iG)*AO(nu,iG) + AO(mu,iG)*dAO(2,nu,iG)) & @@ -73,8 +85,13 @@ subroutine ULYP_gga_correlation_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fc) + drho(2,iG,2)*(dAO(2,mu,iG)*AO(nu,iG) + AO(mu,iG)*dAO(2,nu,iG)) & + drho(3,iG,2)*(dAO(3,mu,iG)*AO(nu,iG) + AO(mu,iG)*dAO(3,nu,iG)) gbAO = weight(iG)*gbAO + + + dfdga = -a*b*omega*(-rb**2 + 2d0/3d0*r**2 + ra*rb*( - 5d0/2d0 - (delta-11d0)/9d0*ra/r + delta/18d0)) + dfdgb = -a*b*omega*(-ra**2 + 2d0/3d0*r**2 + ra*rb*( - 5d0/2d0 - (delta-11d0)/9d0*rb/r + delta/18d0)) - Fc(mu,nu) = Fc(mu,nu) + 2d0*gaAO + gbAO + Fc(mu,nu,1) = Fc(mu,nu,1) + 2d0*gaAO*dfdga + Fc(mu,nu,2) = Fc(mu,nu,2) + 2d0*gbAO*dfdgb end if diff --git a/src/eDFT/unrestricted_gga_correlation_potential.f90 b/src/eDFT/unrestricted_gga_correlation_potential.f90 index 0f49fb7..fce504f 100644 --- a/src/eDFT/unrestricted_gga_correlation_potential.f90 +++ b/src/eDFT/unrestricted_gga_correlation_potential.f90 @@ -24,8 +24,23 @@ subroutine unrestricted_gga_correlation_potential(DFA,nEns,wEns,nGrid,weight,nBa double precision,intent(out) :: Fc(nBas,nBas,nspin) -! Coefficients for GGA correlation functional +! Select GGA exchange functional -! Compute GGA correlation matrix in the AO basis + select case (DFA) + + case ('LYP') + + call ULYP_gga_correlation_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fc) + + case ('PBE') + +! call UPBE_gga_correlation_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fc) + + case default + + call print_warning('!!! GGA correlation potential not available !!!') + stop + + end select end subroutine unrestricted_gga_correlation_potential