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https://github.com/pfloos/quack
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132 lines
3.5 KiB
Fortran
132 lines
3.5 KiB
Fortran
subroutine UC16_lda_correlation_potential(nGrid,weight,nBas,AO,rho,Fc)
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! Compute unrestricted LDA correlation 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) :: rho(nGrid,nspin)
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! Local variables
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integer :: mu,nu,iG
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double precision :: ra,rb,r,rs
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double precision :: a_p,b_p,ec_p,decdrs_p,decdra_p,decdrb_p
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double precision :: a_f,b_f,ec_f,decdrs_f,decdra_f,decdrb_f
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double precision :: ec_z,decdra_z,decdrb_z
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double precision :: z,dzdra,dzdrb,fz,dfzdz,dfzdra,dfzdrb
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double precision :: drsdra,drsdrb,dFcdra,dFcdrb
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! Output variables
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double precision,intent(out) :: Fc(nBas,nBas,nspin)
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! Coefficients for Chachiyo's LDA correlation
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a_p = (log(2d0) - 1d0)/(2d0*pi**2)
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b_p = 20.4562557d0
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a_f = (log(2d0) - 1d0)/(4d0*pi**2)
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b_f = 27.4203609d0
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! Compute LDA correlation matrix in the AO basis
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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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do iG=1,nGrid
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! Spin-up and spin-down densities
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ra = max(0d0,rho(iG,1))
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rb = max(0d0,rho(iG,2))
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! Total density
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r = ra + rb
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! Spin-up part contribution
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if(ra > threshold) then
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rs = (4d0*pi*r/3d0)**(-1d0/3d0)
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ec_p = a_p*log(1d0 + b_p/rs + b_p/rs**2)
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ec_f = a_f*log(1d0 + b_f/rs + b_f/rs**2)
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z = (ra-rb)/r
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fz = (1d0 + z)**(4d0/3d0) + (1d0 - z)**(4d0/3d0) - 2d0
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fz = fz/(2d0*(2d0**(1d0/3d0) - 1d0))
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ec_z = ec_p + (ec_f - ec_p)*fz
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dzdra = (1d0 - z)/r
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dfzdz = (4d0/3d0)*((1d0 + z)**(1d0/3d0) - (1d0 - z)**(1d0/3d0))/(2d0*(2d0**(1d0/3d0) - 1d0))
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dfzdra = dzdra*dfzdz
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drsdra = - (36d0*pi)**(-1d0/3d0)*r**(-4d0/3d0)
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decdrs_p = - a_p/rs**2*(b_p + 2d0*b_p/rs)/(1d0 + b_p/rs + b_p/rs**2)
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decdrs_f = - a_f/rs**2*(b_f + 2d0*b_f/rs)/(1d0 + b_f/rs + b_f/rs**2)
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decdra_p = drsdra*decdrs_p
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decdra_f = drsdra*decdrs_f
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decdra_z = decdra_p + (decdra_f - decdra_p)*fz + (ec_f - ec_p)*dfzdra
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dFcdra = decdra_z*r + ec_z
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Fc(mu,nu,1) = Fc(mu,nu,1) + weight(iG)*AO(mu,iG)*AO(nu,iG)*dFcdra
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endif
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! Spin-down part contribution
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if(rb > threshold) then
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rs = (4d0*pi*r/3d0)**(-1d0/3d0)
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ec_p = a_p*log(1d0 + b_p/rs + b_p/rs**2)
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ec_f = a_f*log(1d0 + b_f/rs + b_f/rs**2)
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z = (ra-rb)/r
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fz = (1d0 + z)**(4d0/3d0) + (1d0 - z)**(4d0/3d0) - 2d0
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fz = fz/(2d0*(2d0**(1d0/3d0) - 1d0))
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ec_z = ec_p + (ec_f - ec_p)*fz
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dzdrb = - (1d0 + z)/r
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dfzdz = (4d0/3d0)*((1d0 + z)**(1d0/3d0) - (1d0 - z)**(1d0/3d0))/(2d0*(2d0**(1d0/3d0) - 1d0))
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dfzdrb = dzdrb*dfzdz
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drsdrb = - (36d0*pi)**(-1d0/3d0)*r**(-4d0/3d0)
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decdrs_p = - a_p/rs**2*(b_p + 2d0*b_p/rs)/(1d0 + b_p/rs + b_p/rs**2)
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decdrs_f = - a_f/rs**2*(b_f + 2d0*b_f/rs)/(1d0 + b_f/rs + b_f/rs**2)
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decdrb_p = drsdrb*decdrs_p
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decdrb_f = drsdrb*decdrs_f
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decdrb_z = decdrb_p + (decdrb_f - decdrb_p)*fz + (ec_f - ec_p)*dfzdrb
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dFcdrb = decdrb_z*r + ec_z
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Fc(mu,nu,2) = Fc(mu,nu,2) + weight(iG)*AO(mu,iG)*AO(nu,iG)*dFcdrb
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endif
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enddo
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enddo
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enddo
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end subroutine UC16_lda_correlation_potential
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