mirror of
https://github.com/pfloos/quack
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restricted formalism
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@ -9,6 +9,6 @@
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# Number of states in ensemble (nEns)
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2
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# Ensemble weights: wEns(1),...,wEns(nEns-1)
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0.50000 0.00000
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0.00000 0.00000
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# eKS: maxSCF thresh DIIS n_diis guess_type ortho_type
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64 0.0000001 T 15 1 1
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78
src/eDFT/RMFL20_lda_correlation_Levy_Zahariev_shift.f90
Normal file
78
src/eDFT/RMFL20_lda_correlation_Levy_Zahariev_shift.f90
Normal file
@ -0,0 +1,78 @@
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subroutine RMFL20_lda_correlation_Levy_Zahariev_shift(nEns,wEns,nGrid,weight,rho,EcLZ)
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! Compute the restricted Marut-Fromager-Loos LDA correlation contribution to Levy-Zahariev shift
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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) :: nEns
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double precision,intent(in) :: wEns(nEns)
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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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! Local variables
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logical :: LDA_centered = .true.
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integer :: iEns
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double precision :: EcLZLDA
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double precision,allocatable :: aMFL(:,:)
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double precision,allocatable :: EcLZeLDA(:)
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! Output variables
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double precision,intent(out) :: EcLZ
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! Allocation
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allocate(aMFL(3,nEns),EcLZeLDA(nEns))
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! Parameters for weight-dependent LDA correlation functional
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aMFL(1,1) = -0.0238184d0
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aMFL(2,1) = +0.00540994d0
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aMFL(3,1) = +0.0830766d0
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aMFL(1,2) = -0.0144633d0
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aMFL(2,2) = -0.0506019d0
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aMFL(3,2) = +0.0331417d0
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! Compute correlation energy for ground, singly-excited and doubly-excited states
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do iEns=1,nEns
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call restricted_elda_correlation_Levy_Zahariev_shift(nEns,aMFL(:,iEns),nGrid,weight(:),rho(:),EcLZeLDA(iEns))
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end do
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! LDA-centered functional
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EcLZLDA = 0d0
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if(LDA_centered) then
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call RVWN5_lda_correlation_Levy_Zahariev_shift(nGrid,weight(:),rho(:),EcLZLDA)
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do iEns=1,nEns
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EcLZeLDA(iEns) = EcLZeLDA(iEns) + EcLZLDA - EcLZeLDA(1)
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end do
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end if
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! Weight-denpendent functional for ensembles
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EcLZ = 0d0
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do iEns=1,nEns
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EcLZ = EcLZ + wEns(iEns)*EcLZeLDA(iEns)
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enddo
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end subroutine RMFL20_lda_correlation_Levy_Zahariev_shift
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59
src/eDFT/RMFL20_lda_correlation_derivative_discontinuity.f90
Normal file
59
src/eDFT/RMFL20_lda_correlation_derivative_discontinuity.f90
Normal file
@ -0,0 +1,59 @@
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subroutine RMFL20_lda_correlation_derivative_discontinuity(nEns,wEns,nGrid,weight,rhow,Ec)
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! Compute the restricted version of the eLDA correlation part of the derivative discontinuity
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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) :: nEns
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double precision,intent(in) :: wEns(nEns)
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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) :: rhow(nGrid)
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! Local variables
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integer :: iEns,jEns
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double precision,allocatable :: aMFL(:,:)
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double precision :: dEc(nEns)
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double precision,external :: Kronecker_delta
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! Output variables
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double precision,intent(out) :: Ec(nEns)
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! Allocation
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allocate(aMFL(3,nEns))
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! Parameters for weight-dependent LDA correlation functional
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aMFL(1,1) = -0.0238184d0
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aMFL(2,1) = +0.00540994d0
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aMFL(3,1) = +0.0830766d0
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aMFL(1,2) = -0.0144633d0
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aMFL(2,2) = -0.0506019d0
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aMFL(3,2) = +0.0331417d0
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! Compute correlation energy for ground, singly-excited and doubly-excited states
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do iEns=1,nEns
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call restricted_elda_correlation_energy(nEns,aMFL(:,iEns),nGrid,weight(:),rhow(:),dEc(iEns))
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end do
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Ec(:) = 0d0
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do iEns=1,nEns
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do jEns=1,nEns
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Ec(iEns) = Ec(iEns) + (Kronecker_delta(iEns,jEns) - wEns(jEns))*(dEc(jEns) - dEc(1))
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end do
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end do
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end subroutine RMFL20_lda_correlation_derivative_discontinuity
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73
src/eDFT/RMFL20_lda_correlation_individual_energy.f90
Normal file
73
src/eDFT/RMFL20_lda_correlation_individual_energy.f90
Normal file
@ -0,0 +1,73 @@
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subroutine RMFL20_lda_correlation_individual_energy(nEns,wEns,nGrid,weight,rhow,rho,Ec)
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! Compute eLDA correlation 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) :: nEns
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double precision,intent(in) :: wEns(nEns)
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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) :: rhow(nGrid)
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double precision,intent(in) :: rho(nGrid)
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! Local variables
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logical :: LDA_centered = .true.
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integer :: iEns
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double precision :: EcLDA
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double precision,allocatable :: aMFL(:,:)
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double precision,allocatable :: EceLDA(:)
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! Output variables
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double precision :: Ec
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! Allocation
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allocate(aMFL(3,nEns),EceLDA(nEns))
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! Parameters for weight-dependent LDA correlation functional
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aMFL(1,1) = -0.0238184d0
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aMFL(2,1) = +0.00540994d0
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aMFL(3,1) = +0.0830766d0
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aMFL(1,2) = -0.0144633d0
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aMFL(2,2) = -0.0506019d0
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aMFL(3,2) = +0.0331417d0
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! Compute correlation energy for ground, singly-excited and doubly-excited states
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do iEns=1,nEns
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call restricted_elda_correlation_individual_energy(nEns,aMFL(:,iEns),nGrid,weight(:),rhow(:),rho(:),EceLDA(iEns))
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end do
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! LDA-centered functional
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EcLDA = 0d0
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if(LDA_centered) then
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call RVWN5_lda_correlation_individual_energy(nGrid,weight(:),rhow(:),rho(:),EcLDA)
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do iEns=1,nEns
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EceLDA(iEns) = EceLDA(iEns) + EcLDA - EceLDA(1)
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end do
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end if
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! Weight-denpendent functional for ensembles
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Ec = 0d0
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do iEns=1,nEns
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Ec = Ec + wEns(iEns)*EceLDA(iEns)
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enddo
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end subroutine RMFL20_lda_correlation_individual_energy
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74
src/eDFT/RVWN5_lda_correlation_Levy_Zahariev_shift.f90
Normal file
74
src/eDFT/RVWN5_lda_correlation_Levy_Zahariev_shift.f90
Normal file
@ -0,0 +1,74 @@
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subroutine RVWN5_lda_correlation_Levy_Zahariev_shift(nGrid,weight,rho,EcLZ)
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! Compute the restricted VNW5 LDA correlation contribution to Levy-Zahariev shift
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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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! Local variables
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integer :: iG
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double precision :: r,rs,x
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double precision :: a_p,x0_p,xx0_p,b_p,c_p,x_p,q_p
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double precision :: dxdrs,dxdx_p,decdx_p
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double precision :: drsdra,decdra_p
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double precision :: ec_p
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! Output variables
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double precision,intent(out) :: EcLZ
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! Parameters of the functional
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a_p = +0.0621814D0/2D0
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x0_p = -0.10498d0
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b_p = +3.72744d0
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c_p = +12.9352d0
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! Initialization
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EcLZ = 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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rs = (4d0*pi*r/3d0)**(-1d0/3d0)
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x = sqrt(rs)
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x_p = x*x + b_p*x + c_p
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xx0_p = x0_p*x0_p + b_p*x0_p + c_p
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q_p = sqrt(4d0*c_p - b_p*b_p)
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ec_p = a_p*( log(x**2/x_p) + 2d0*b_p/q_p*atan(q_p/(2d0*x + b_p)) &
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- b_p*x0_p/xx0_p*( log((x - x0_p)**2/x_p) + 2d0*(b_p + 2d0*x0_p)/q_p*atan(q_p/(2d0*x + b_p)) ) )
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drsdra = - (36d0*pi)**(-1d0/3d0)*r**(-4d0/3d0)
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dxdrs = 0.5d0/sqrt(rs)
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dxdx_p = 2d0*x + b_p
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decdx_p = a_p*( 2d0/x - 4d0*b_p/( (b_p+2d0*x)**2 + q_p**2) - dxdx_p/x_p &
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- b_p*x0_p/xx0_p*( 2/(x-x0_p) - 4d0*(b_p+2d0*x0_p)/( (b_p+2d0*x)**2 + q_p**2) - dxdx_p/x_p ) )
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decdra_p = drsdra*dxdrs*decdx_p
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EcLZ = EcLZ + weight(iG)*decdra_p*r*r
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end if
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end do
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end subroutine RVWN5_lda_correlation_Levy_Zahariev_shift
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75
src/eDFT/RVWN5_lda_correlation_individual_energy.f90
Normal file
75
src/eDFT/RVWN5_lda_correlation_individual_energy.f90
Normal file
@ -0,0 +1,75 @@
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subroutine RVWN5_lda_correlation_individual_energy(nGrid,weight,rhow,rho,Ec)
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! Compute the restricted VWN5 LDA correlation individual energies
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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) :: rhow(nGrid)
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double precision,intent(in) :: rho(nGrid)
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! Local variables
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integer :: iG
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double precision :: r,rI,rs,x
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double precision :: a_p,x0_p,xx0_p,b_p,c_p,x_p,q_p
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double precision :: dxdrs,dxdx_p,decdx_p
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double precision :: drsdra,decdra_p
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double precision :: ec_p
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! Output variables
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double precision :: Ec
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! Parameters of the functional
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a_p = +0.0621814D0/2D0
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x0_p = -0.10498d0
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b_p = +3.72744d0
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c_p = +12.9352d0
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! Initialization
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Ec = 0d0
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do iG=1,nGrid
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r = max(0d0,rhow(iG))
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rI = max(0d0,rho(iG))
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! spin-up contribution
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if(r > threshold .and. rI > threshold) then
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rs = (4d0*pi*r/3d0)**(-1d0/3d0)
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x = sqrt(rs)
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x_p = x*x + b_p*x + c_p
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xx0_p = x0_p*x0_p + b_p*x0_p + c_p
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q_p = sqrt(4d0*c_p - b_p*b_p)
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ec_p = a_p*( log(x**2/x_p) + 2d0*b_p/q_p*atan(q_p/(2d0*x + b_p)) &
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- b_p*x0_p/xx0_p*( log((x - x0_p)**2/x_p) + 2d0*(b_p + 2d0*x0_p)/q_p*atan(q_p/(2d0*x + b_p)) ) )
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drsdra = - (36d0*pi)**(-1d0/3d0)*r**(-4d0/3d0)
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dxdrs = 0.5d0/sqrt(rs)
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dxdx_p = 2d0*x + b_p
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decdx_p = a_p*( 2d0/x - 4d0*b_p/( (b_p+2d0*x)**2 + q_p**2) - dxdx_p/x_p &
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- b_p*x0_p/xx0_p*( 2/(x-x0_p) - 4d0*(b_p+2d0*x0_p)/( (b_p+2d0*x)**2 + q_p**2) - dxdx_p/x_p ) )
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decdra_p = drsdra*dxdrs*decdx_p
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Ec = Ec + weight(iG)*(ec_p + decdra_p*r)*rI
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end if
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end do
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end subroutine RVWN5_lda_correlation_individual_energy
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69
src/eDFT/restricted_correlation_Levy_Zahariev_shift.f90
Normal file
69
src/eDFT/restricted_correlation_Levy_Zahariev_shift.f90
Normal file
@ -0,0 +1,69 @@
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subroutine restricted_correlation_Levy_Zahariev_shift(rung,DFA,nEns,wEns,nGrid,weight,rho,drho,EcLZ)
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! Compute the correlation part of the Levy-Zahariev shift
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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) :: rung
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character(len=12),intent(in) :: DFA
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integer,intent(in) :: nEns
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double precision,intent(in) :: wEns(nEns)
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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(ncart,nGrid)
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! Local variables
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double precision :: EcLZLDA,EcLZGGA
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double precision :: aC
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! Output variables
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double precision,intent(out) :: EcLZ
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select case (rung)
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! Hartree calculation
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case(0)
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EcLZ = 0d0
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! LDA functionals
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case(1)
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call restricted_lda_correlation_Levy_Zahariev_shift(DFA,nEns,wEns(:),nGrid,weight(:),rho(:),EcLZ)
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! GGA functionals
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case(2)
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call print_warning('!!! Individual energies NYI for GGAs !!!')
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stop
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! Hybrid functionals
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case(4)
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call print_warning('!!! Individual energies NYI for hybrids !!!')
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stop
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aC = 0.81d0
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EcLZ = EcLZLDA + aC*(EcLZGGA - EcLZLDA)
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! Hartree-Fock calculation
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case(666)
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EcLZ = 0d0
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end select
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end subroutine restricted_correlation_Levy_Zahariev_shift
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65
src/eDFT/restricted_correlation_derivative_discontinuity.f90
Normal file
65
src/eDFT/restricted_correlation_derivative_discontinuity.f90
Normal file
@ -0,0 +1,65 @@
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subroutine restricted_correlation_derivative_discontinuity(rung,DFA,nEns,wEns,nGrid,weight,rhow,drhow,Ec)
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! Compute the correlation part of the derivative discontinuity
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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) :: rung
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character(len=12),intent(in) :: DFA
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integer,intent(in) :: nEns
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double precision,intent(in) :: wEns(nEns)
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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) :: rhow(nGrid)
|
||||
double precision,intent(in) :: drhow(ncart,nGrid)
|
||||
|
||||
! Local variables
|
||||
|
||||
double precision :: aC
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: Ec(nEns)
|
||||
|
||||
select case (rung)
|
||||
|
||||
! Hartree calculation
|
||||
|
||||
case(0)
|
||||
|
||||
Ec(:) = 0d0
|
||||
|
||||
! LDA functionals
|
||||
|
||||
case(1)
|
||||
|
||||
call restricted_lda_correlation_derivative_discontinuity(DFA,nEns,wEns(:),nGrid,weight(:),rhow(:),Ec(:))
|
||||
|
||||
! GGA functionals
|
||||
|
||||
case(2)
|
||||
|
||||
call print_warning('!!! derivative discontinuity NYI for GGAs !!!')
|
||||
stop
|
||||
|
||||
! Hybrid functionals
|
||||
|
||||
case(4)
|
||||
|
||||
call print_warning('!!! derivative discontinuity NYI for hybrids !!!')
|
||||
stop
|
||||
|
||||
aC = 0.81d0
|
||||
|
||||
! Hartree-Fock calculation
|
||||
|
||||
case(666)
|
||||
|
||||
Ec(:) = 0d0
|
||||
|
||||
end select
|
||||
|
||||
end subroutine restricted_correlation_derivative_discontinuity
|
||||
69
src/eDFT/restricted_correlation_individual_energy.f90
Normal file
69
src/eDFT/restricted_correlation_individual_energy.f90
Normal file
@ -0,0 +1,69 @@
|
||||
subroutine restricted_correlation_individual_energy(rung,DFA,nEns,wEns,nGrid,weight,rhow,drhow,rho,drho,Ec)
|
||||
|
||||
! Compute the correlation energy of individual states
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: rung
|
||||
character(len=12),intent(in) :: DFA
|
||||
integer,intent(in) :: nEns
|
||||
double precision,intent(in) :: wEns(nEns)
|
||||
integer,intent(in) :: nGrid
|
||||
double precision,intent(in) :: weight(nGrid)
|
||||
double precision,intent(in) :: rhow(nGrid)
|
||||
double precision,intent(in) :: drhow(ncart,nGrid)
|
||||
double precision,intent(in) :: rho(nGrid)
|
||||
double precision,intent(in) :: drho(ncart,nGrid)
|
||||
|
||||
! Local variables
|
||||
|
||||
double precision :: EcLDA
|
||||
double precision :: EcGGA
|
||||
double precision :: aC
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: Ec
|
||||
|
||||
select case (rung)
|
||||
|
||||
! Hartree calculation
|
||||
|
||||
case(0)
|
||||
|
||||
Ec = 0d0
|
||||
|
||||
! LDA functionals
|
||||
|
||||
case(1)
|
||||
|
||||
call restricted_lda_correlation_individual_energy(DFA,nEns,wEns(:),nGrid,weight(:),rhow(:),rho(:),Ec)
|
||||
|
||||
! GGA functionals
|
||||
|
||||
case(2)
|
||||
|
||||
call print_warning('!!! Individual energies NYI for GGAs !!!')
|
||||
stop
|
||||
|
||||
! Hybrid functionals
|
||||
|
||||
case(4)
|
||||
|
||||
call print_warning('!!! Individual energies NYI for hybrids !!!')
|
||||
stop
|
||||
|
||||
aC = 0.81d0
|
||||
|
||||
! Hartree-Fock calculation
|
||||
|
||||
case(666)
|
||||
|
||||
Ec = 0d0
|
||||
|
||||
end select
|
||||
|
||||
end subroutine restricted_correlation_individual_energy
|
||||
48
src/eDFT/restricted_elda_correlation_Levy_Zahariev_shift.f90
Normal file
48
src/eDFT/restricted_elda_correlation_Levy_Zahariev_shift.f90
Normal file
@ -0,0 +1,48 @@
|
||||
subroutine restricted_elda_correlation_Levy_Zahariev_shift(nEns,aLF,nGrid,weight,rho,EcLZ)
|
||||
|
||||
! Compute the restricted Levy-Zahariev LDA correlation shift of 2-glomium for various states
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: nEns
|
||||
double precision,intent(in) :: aLF(nEns)
|
||||
integer,intent(in) :: nGrid
|
||||
double precision,intent(in) :: weight(nGrid)
|
||||
double precision,intent(in) :: rho(nGrid)
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: iG
|
||||
double precision :: r,ec_p
|
||||
double precision :: dFcdr
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: EcLZ
|
||||
|
||||
! Compute Levy-Zahariev eLDA correlation shift
|
||||
|
||||
EcLZ = 0d0
|
||||
|
||||
do iG=1,nGrid
|
||||
|
||||
r = max(0d0,rho(iG))
|
||||
|
||||
if(r > threshold) then
|
||||
|
||||
ec_p = aLF(1)/(1d0 + aLF(2)*r**(-1d0/6d0) + aLF(3)*r**(-1d0/3d0))
|
||||
dFcdr = aLF(2)*r**(-1d0/6d0) + 2d0*aLF(3)*r**(-1d0/3d0)
|
||||
dFcdr = dFcdr/(1d0 + aLF(2)*r**(-1d0/6d0) + aLF(3)*r**(-1d0/3d0))
|
||||
dFcdr = ec_p*dFcdr/6d0
|
||||
dFcdr = ec_p + dFcdr
|
||||
|
||||
EcLZ = EcLZ - weight(iG)*r*r*dFcdr
|
||||
|
||||
end if
|
||||
|
||||
end do
|
||||
|
||||
end subroutine restricted_elda_correlation_Levy_Zahariev_shift
|
||||
44
src/eDFT/restricted_elda_correlation_energy.f90
Normal file
44
src/eDFT/restricted_elda_correlation_energy.f90
Normal file
@ -0,0 +1,44 @@
|
||||
subroutine restricted_elda_correlation_energy(nEns,aLF,nGrid,weight,rho,Ec)
|
||||
|
||||
! Compute the restricted LDA correlation energy of 2-glomium for various states
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: nEns
|
||||
double precision,intent(in) :: aLF(nEns)
|
||||
integer,intent(in) :: nGrid
|
||||
double precision,intent(in) :: weight(nGrid)
|
||||
double precision,intent(in) :: rho(nGrid)
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: iG
|
||||
double precision :: r,ec_p
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: Ec
|
||||
|
||||
|
||||
! Compute eLDA correlation energy
|
||||
|
||||
Ec = 0d0
|
||||
|
||||
do iG=1,nGrid
|
||||
|
||||
r = max(0d0,rho(iG))
|
||||
|
||||
if(r > threshold) then
|
||||
|
||||
ec_p = aLF(1)/(1d0 + aLF(2)*r**(-1d0/6d0) + aLF(3)*r**(-1d0/3d0))
|
||||
|
||||
Ec = Ec + weight(iG)*ec_p*r
|
||||
|
||||
end if
|
||||
|
||||
end do
|
||||
|
||||
end subroutine restricted_elda_correlation_energy
|
||||
52
src/eDFT/restricted_elda_correlation_individual_energy.f90
Normal file
52
src/eDFT/restricted_elda_correlation_individual_energy.f90
Normal file
@ -0,0 +1,52 @@
|
||||
subroutine restricted_elda_correlation_individual_energy(nEns,aLF,nGrid,weight,rhow,rho,Ec)
|
||||
|
||||
! Compute LDA correlation individual energy of 2-glomium for various states
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: nEns
|
||||
double precision,intent(in) :: aLF(nEns)
|
||||
integer,intent(in) :: nGrid
|
||||
double precision,intent(in) :: weight(nGrid)
|
||||
double precision,intent(in) :: rhow(nGrid)
|
||||
double precision,intent(in) :: rho(nGrid)
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: iG
|
||||
double precision :: r
|
||||
double precision :: rI
|
||||
double precision :: ec_p,dFcdr
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: Ec
|
||||
|
||||
! Compute eLDA correlation potential
|
||||
|
||||
Ec = 0d0
|
||||
|
||||
do iG=1,nGrid
|
||||
|
||||
r = max(0d0,rho(iG))
|
||||
rI = max(0d0,rho(iG))
|
||||
|
||||
if(r > threshold .and. rI > threshold) then
|
||||
|
||||
ec_p = aLF(1)/(1d0 + aLF(2)*r**(-1d0/6d0) + aLF(3)*r**(-1d0/3d0))
|
||||
|
||||
dFcdr = aLF(2)*r**(-1d0/6d0) + 2d0*aLF(3)*r**(-1d0/3d0)
|
||||
dFcdr = dFcdr/(1d0 + aLF(2)*r**(-1d0/6d0) + aLF(3)*r**(-1d0/3d0))
|
||||
dFcdr = ec_p*dFcdr/(6d0*r)
|
||||
dFcdr = ec_p + dFcdr*r
|
||||
|
||||
Ec = Ec + weight(iG)*rI*dFcdr
|
||||
|
||||
end if
|
||||
|
||||
end do
|
||||
|
||||
end subroutine restricted_elda_correlation_individual_energy
|
||||
@ -93,13 +93,15 @@ subroutine restricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGri
|
||||
|
||||
end do
|
||||
|
||||
Ex(:) = 0.5d0*Ex(:)
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Correlation energy
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
do iEns=1,nEns
|
||||
|
||||
call correlation_individual_energy(c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:),rhow(:),drhow(:,:), &
|
||||
call restricted_correlation_individual_energy(c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:),rhow(:),drhow(:,:), &
|
||||
rho(:,iEns),drho(:,:,iEns),Ec(iEns))
|
||||
|
||||
end do
|
||||
@ -108,14 +110,14 @@ subroutine restricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGri
|
||||
! Compute Levy-Zahariev shift
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
call correlation_Levy_Zahariev_shift(c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:),rho(:,:),drho(:,:,:), &
|
||||
call restricted_correlation_Levy_Zahariev_shift(c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:),rho(:,:),drho(:,:,:), &
|
||||
ExLZ,EcLZ,ExcLZ)
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Compute derivative discontinuities
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
call correlation_derivative_discontinuity(c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:),rhow(:),drhow(:,:), &
|
||||
call restricted_correlation_derivative_discontinuity(c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:),rhow(:),drhow(:,:), &
|
||||
ExDD(:),EcDD(:),ExcDD(:))
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
45
src/eDFT/restricted_lda_correlation_Levy_Zahariev_shift.f90
Normal file
45
src/eDFT/restricted_lda_correlation_Levy_Zahariev_shift.f90
Normal file
@ -0,0 +1,45 @@
|
||||
subroutine restricted_lda_correlation_Levy_Zahariev_shift(DFA,nEns,wEns,nGrid,weight,rho,EcLZ)
|
||||
|
||||
! Compute the lda correlation part of the Levy-Zahariev shift
|
||||
|
||||
implicit none
|
||||
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
character(len=12),intent(in) :: DFA
|
||||
integer,intent(in) :: nEns
|
||||
double precision,intent(in) :: wEns(nEns)
|
||||
integer,intent(in) :: nGrid
|
||||
double precision,intent(in) :: weight(nGrid)
|
||||
double precision,intent(in) :: rho(nGrid)
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: EcLZ
|
||||
|
||||
! Select correlation functional
|
||||
|
||||
select case (DFA)
|
||||
|
||||
! Vosko, Wilk and Nusair's functional V: Can. J. Phys. 58 (1980) 1200
|
||||
|
||||
case ('RVWN5')
|
||||
|
||||
call RVWN5_lda_correlation_Levy_Zahariev_shift(nGrid,weight(:),rho(:),EcLZ)
|
||||
|
||||
! Marut-Fromager-Loos weight-dependent correlation functional
|
||||
|
||||
case ('RMFL20')
|
||||
|
||||
call RMFL20_lda_correlation_Levy_Zahariev_shift(nEns,wEns,nGrid,weight(:),rho(:),EcLZ)
|
||||
|
||||
case default
|
||||
|
||||
call print_warning('!!! LDA correlation functional not available !!!')
|
||||
stop
|
||||
|
||||
end select
|
||||
|
||||
end subroutine restricted_lda_correlation_Levy_Zahariev_shift
|
||||
@ -0,0 +1,54 @@
|
||||
subroutine restricted_lda_correlation_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow,Ec)
|
||||
|
||||
! Compute the correlation LDA part of the derivative discontinuity
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
character(len=12),intent(in) :: DFA
|
||||
integer,intent(in) :: nEns
|
||||
double precision,intent(in) :: wEns(nEns)
|
||||
integer,intent(in) :: nGrid
|
||||
double precision,intent(in) :: weight(nGrid)
|
||||
double precision,intent(in) :: rhow(nGrid)
|
||||
|
||||
! Local variables
|
||||
|
||||
double precision :: aC
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: Ec(nEns)
|
||||
|
||||
! Select correlation functional
|
||||
|
||||
select case (DFA)
|
||||
|
||||
! Wigner's LDA correlation functional: Wigner, Trans. Faraday Soc. 34 (1938) 678
|
||||
|
||||
case ('W38')
|
||||
|
||||
Ec(:) = 0d0
|
||||
|
||||
! Vosko, Wilk and Nusair's functional V: Can. J. Phys. 58 (1980) 1200
|
||||
|
||||
case ('VWN5')
|
||||
|
||||
Ec(:) = 0d0
|
||||
|
||||
! Loos-Fromager weight-dependent correlation functional: Loos and Fromager (in preparation)
|
||||
|
||||
case ('LF19')
|
||||
|
||||
call RMFL20_lda_correlation_derivative_discontinuity(nEns,wEns,nGrid,weight(:),rhow(:),Ec(:))
|
||||
|
||||
case default
|
||||
|
||||
call print_warning('!!! LDA correlation functional not available !!!')
|
||||
stop
|
||||
|
||||
end select
|
||||
|
||||
end subroutine restricted_lda_correlation_derivative_discontinuity
|
||||
45
src/eDFT/restricted_lda_correlation_individual_energy.f90
Normal file
45
src/eDFT/restricted_lda_correlation_individual_energy.f90
Normal file
@ -0,0 +1,45 @@
|
||||
subroutine restricted_lda_correlation_individual_energy(DFA,nEns,wEns,nGrid,weight,rhow,rho,Ec)
|
||||
|
||||
! Compute LDA correlation energy for individual states
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
character(len=12),intent(in) :: DFA
|
||||
integer,intent(in) :: nEns
|
||||
double precision,intent(in) :: wEns(nEns)
|
||||
integer,intent(in) :: nGrid
|
||||
double precision,intent(in) :: weight(nGrid)
|
||||
double precision,intent(in) :: rhow(nGrid)
|
||||
double precision,intent(in) :: rho(nGrid)
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision :: Ec
|
||||
|
||||
! Select correlation functional
|
||||
|
||||
select case (DFA)
|
||||
|
||||
! Vosko, Wilk and Nusair's functional V: Can. J. Phys. 58 (1980) 1200
|
||||
|
||||
case ('RVWN5')
|
||||
|
||||
call RVWN5_lda_correlation_individual_energy(nGrid,weight(:),rhow(:),rho(:),Ec)
|
||||
|
||||
! marut-Fromager-Loos weight-dependent correlation functional
|
||||
|
||||
case ('RMFL20')
|
||||
|
||||
call RMFL20_lda_correlation_individual_energy(nEns,wEns,nGrid,weight(:),rhow(:),rho(:),Ec)
|
||||
|
||||
case default
|
||||
|
||||
call print_warning('!!! LDA correlation functional not available !!!')
|
||||
stop
|
||||
|
||||
end select
|
||||
|
||||
end subroutine restricted_lda_correlation_individual_energy
|
||||
@ -34,7 +34,7 @@ subroutine select_rung(rung,DFA)
|
||||
|
||||
! Hartree-Fock calculation
|
||||
case(666)
|
||||
write(*,*) "* rung 666: Hartree-Fock calculation *"
|
||||
write(*,*) "* rung 666: Hartree-Fock calculation *"
|
||||
|
||||
! Default
|
||||
case default
|
||||
|
||||
Loading…
Reference in New Issue
Block a user