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https://github.com/pfloos/quack
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PBE exchange
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parent
96e3dfe5e0
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10
input/dft
10
input/dft
@ -2,14 +2,14 @@
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eDFT-UKS
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eDFT-UKS
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# exchange rung:
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# exchange rung:
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# Hartree = 0
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# Hartree = 0
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# LDA = 1: RS51,RMFL20
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# LDA = 1: S51,MFL20
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# GGA = 2: RB88
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# GGA = 2: B88
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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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666 HF
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666 HF
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# correlation rung:
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# correlation rung:
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# Hartree = 0
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# Hartree = 0
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# LDA = 1: RVWN5,RMFL20
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# LDA = 1: VWN5,MFL20
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# GGA = 2:
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# GGA = 2:
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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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@ -18,7 +18,7 @@
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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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3
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3
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# occupation numbers of orbitals nO and nO+1
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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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0 0 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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@ -28,7 +28,7 @@
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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 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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# Ensemble weights: wEns(1),...,wEns(nEns-1)
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# Ensemble weights: wEns(1),...,wEns(nEns-1)
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0.25 0.0
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0.5 0.0
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# N-centered?
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# N-centered?
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F
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F
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# Parameters for CC weight-dependent exchange functional
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# Parameters for CC weight-dependent exchange functional
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@ -1,5 +1,5 @@
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# RHF UHF KS MOM
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# RHF UHF KS MOM
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F F T F
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T F F F
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# MP2* MP3 MP2-F12
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# MP2* MP3 MP2-F12
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F F F
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F F F
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# CCD DCD CCSD CCSD(T)
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# CCD DCD CCSD CCSD(T)
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@ -1,5 +1,5 @@
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# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess
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# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess
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128 0.000001 T 5 1 1 T
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128 0.0000001 T 5 1 1 T
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# MP:
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# MP:
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# CC: maxSCF thresh DIIS n_diis
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# CC: maxSCF thresh DIIS n_diis
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@ -1,4 +1,4 @@
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2
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2
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H 0.0 0.0 0.0
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H 0.0 0.0 0.0
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H 0.0 0.0 2.645875
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H 0.0 0.0 1.05835
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50
src/eDFT/UPBE_gga_exchange_energy.f90
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50
src/eDFT/UPBE_gga_exchange_energy.f90
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@ -0,0 +1,50 @@
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subroutine UPBE_gga_exchange_energy(nGrid,weight,rho,drho,Ex)
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! Compute PBE GGA exchange energy
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implicit none
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include 'parameters.h'
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! Input variables
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integer,intent(in) :: nGrid
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double precision,intent(in) :: weight(nGrid)
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double precision,intent(in) :: rho(nGrid)
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double precision,intent(in) :: drho(3,nGrid)
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! Local variables
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integer :: iG
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double precision :: alpha,mu,kappa
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double precision :: r,g,x
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! Output variables
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double precision :: Ex
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! Coefficients for PBE exchange functional
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alpha = -(3d0/2d0)*(3d0/(4d0*pi))**(1d0/3d0)
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mu = ((1d0/2d0**(1d0/3d0))/(2d0*(3d0*pi**2)**(1d0/3d0)))**2*0.21951d0
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kappa = 0.804d0
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! Compute GGA exchange energy
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Ex = 0d0
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do iG=1,nGrid
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r = max(0d0,rho(iG))
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if(r > threshold) then
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g = drho(1,iG)**2 + drho(2,iG)**2 + drho(3,iG)**2
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x = sqrt(g)/r**(4d0/3d0)
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Ex = Ex + weight(iG)*alpha*r**(4d0/3d0)*(1d0 + kappa - kappa/(1d0 + mu*x**2/kappa))
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end if
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end do
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end subroutine UPBE_gga_exchange_energy
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68
src/eDFT/UPBE_gga_exchange_potential.f90
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68
src/eDFT/UPBE_gga_exchange_potential.f90
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@ -0,0 +1,68 @@
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subroutine UPBE_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
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! Compute PBE GGA exchange potential
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implicit none
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include 'parameters.h'
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! Input variables
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integer,intent(in) :: nGrid
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double precision,intent(in) :: weight(nGrid)
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integer,intent(in) :: nBas
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double precision,intent(in) :: AO(nBas,nGrid)
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double precision,intent(in) :: dAO(3,nBas,nGrid)
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double precision,intent(in) :: rho(nGrid)
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double precision,intent(in) :: drho(3,nGrid)
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! Local variables
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integer :: mu,nu,iG
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double precision :: alpha,mupbe,kappa
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double precision :: r,g,x,vAO,gAO
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! Output variables
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double precision,intent(out) :: Fx(nBas,nBas)
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! Coefficients for PBE exchange functional
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alpha = -(3d0/2d0)*(3d0/(4d0*pi))**(1d0/3d0)
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mupbe = ((1d0/2d0**(1d0/3d0))/(2d0*(3d0*pi**2)**(1d0/3d0)))**2*0.21951d0
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kappa = 0.804d0
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! Compute GGA exchange matrix in the AO basis
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Fx(:,:) = 0d0
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do mu=1,nBas
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do nu=1,nBas
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do iG=1,nGrid
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r = max(0d0,rho(iG))
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if(r > threshold) then
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g = drho(1,iG)**2 + drho(2,iG)**2 + drho(3,iG)**2
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x = sqrt(g)/r**(4d0/3d0)
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vAO = weight(iG)*AO(mu,iG)*AO(nu,iG)
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Fx(mu,nu) = Fx(mu,nu) &
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+ vAO*4d0/3d0*alpha*r**(1d0/3d0)*(1d0 + kappa - kappa/(1d0 + mupbe*x**2/kappa))
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gAO = drho(1,iG)*(dAO(1,mu,iG)*AO(nu,iG) + AO(mu,iG)*dAO(1,nu,iG)) &
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+ drho(2,iG)*(dAO(2,mu,iG)*AO(nu,iG) + AO(mu,iG)*dAO(2,nu,iG)) &
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+ drho(3,iG)*(dAO(3,mu,iG)*AO(nu,iG) + AO(mu,iG)*dAO(3,nu,iG))
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gAO = weight(iG)*gAO
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Fx(mu,nu) = Fx(mu,nu) + 2d0*gAO*alpha*r**(4d0/3d0)*mupbe/(1d0 + mupbe*x**2/kappa)**2
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end if
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end do
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end do
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end do
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end subroutine UPBE_gga_exchange_potential
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