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DD eLDA
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52
src/eDFT/RMFL20_lda_exchange_derivative_discontinuity.f90
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52
src/eDFT/RMFL20_lda_exchange_derivative_discontinuity.f90
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@ -0,0 +1,52 @@
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subroutine RMFL20_lda_exchange_derivative_discontinuity(nEns,wEns,nGrid,weight,rhow,ExDD)
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! Compute the restricted version of the eLDA exchange 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 :: iG
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double precision :: Cx0
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double precision :: Cx1
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double precision :: rw
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double precision :: dExdw
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! Output variables
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double precision,intent(out) :: ExDD(nEns)
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! Weight-dependent Cx coefficient for RMFL20 exchange functional
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Cx0 = -(4d0/3d0)*(1d0/pi)**(1d0/3d0)
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Cx1 = -(176d0/105d0)*(1d0/pi)**(1d0/3d0)
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! Compute correlation energy for ground, singly-excited and doubly-excited states
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dExdw = 0d0
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do iG=1,nGrid
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rw = max(0d0,rhow(iG))
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if(rw > threshold) then
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dExdw = dExdw + weight(iG)*(Cx1 - Cx0)*rw**(4d0/3d0)
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end if
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end do
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ExDD(1) = - wEns(2) *dExdw
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ExDD(2) = (1d0 - wEns(2))*dExdw
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end subroutine RMFL20_lda_exchange_derivative_discontinuity
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57
src/eDFT/RMFL20_lda_exchange_individual_energy.f90
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src/eDFT/RMFL20_lda_exchange_individual_energy.f90
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@ -0,0 +1,57 @@
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subroutine RMFL20_lda_exchange_individual_energy(nEns,wEns,nGrid,weight,rhow,rho,Ex)
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! Compute the restricted version of the Marut-Fromager-Loos 2020 weight-dependent exchange functional
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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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integer :: iG
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double precision :: Cx0
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double precision :: Cx1
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double precision :: CxLDA
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double precision :: Cxw
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double precision :: r,rI
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double precision :: e,dedr
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! Output variables
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double precision,intent(out) :: Ex
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! Weight-dependent Cx coefficient for RMFL20 exchange functional
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Cx0 = -(4d0/3d0)*(1d0/pi)**(1d0/3d0)
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Cx1 = -(176d0/105d0)*(1d0/pi)**(1d0/3d0)
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CxLDA = -(3d0/4d0)*(3d0/pi)**(1d0/3d0)
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Cxw = CxLDA + wEns(2)*(Cx1 - Cx0)
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! Compute LDA exchange matrix in the AO basis
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Ex = 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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if(r > threshold .and. rI > threshold) then
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e = Cxw*r**(1d0/3d0)
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dedr = 1d0/3d0*Cxw*r**(-2d0/3d0)
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Ex = Ex + weight(iG)*(e*rI + dedr*r*rI - dedr*r*r)
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endif
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enddo
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end subroutine RMFL20_lda_exchange_individual_energy
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48
src/eDFT/RS51_lda_exchange_individual_energy.f90
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48
src/eDFT/RS51_lda_exchange_individual_energy.f90
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@ -0,0 +1,48 @@
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subroutine RS51_lda_exchange_individual_energy(nGrid,weight,rhow,rho,Ex)
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! Compute the restricted version of Slater's LDA exchange individual 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) :: 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 :: Cx
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double precision :: r,rI
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double precision :: e,dedr
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! Output variables
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double precision,intent(out) :: Ex
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! Cx coefficient for Slater LDA exchange
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Cx = -(3d0/4d0)*(3d0/pi)**(1d0/3d0)
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! Compute LDA exchange matrix in the AO basis
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Ex = 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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if(r > threshold .and. rI > threshold) then
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e = Cx*r**(1d0/3d0)
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dedr = 1d0/3d0*Cx*r**(-2d0/3d0)
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Ex = Ex + weight(iG)*(e*rI + dedr*r*rI - dedr*r*r)
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endif
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enddo
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end subroutine RS51_lda_exchange_individual_energy
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46
src/eDFT/restricted_lda_correlation_energy.f90
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46
src/eDFT/restricted_lda_correlation_energy.f90
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@ -0,0 +1,46 @@
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subroutine restricted_lda_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,Ec)
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! Select LDA correlation functional
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implicit none
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include 'parameters.h'
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! Input variables
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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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! Output variables
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double precision,intent(out) :: Ec
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! Select correlation functional
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select case (DFA)
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! Hartree-Fock
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case ('HF')
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Ec = 0d0
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case ('RVWN5')
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call RVWN5_lda_correlation_energy(nGrid,weight(:),rho(:),Ec)
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case ('RMFL20')
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call RMFL20_lda_correlation_energy(nEns,wEns(:),nGrid,weight(:),rho(:),Ec)
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case default
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call print_warning('!!! LDA correlation functional not available !!!')
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stop
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end select
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end subroutine restricted_lda_correlation_energy
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48
src/eDFT/restricted_lda_correlation_potential.f90
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48
src/eDFT/restricted_lda_correlation_potential.f90
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@ -0,0 +1,48 @@
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subroutine restricted_lda_correlation_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,rho,Fc)
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! Select 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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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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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)
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! Output variables
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double precision,intent(out) :: Fc(nBas,nBas)
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! Select correlation functional
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select case (DFA)
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! Hartree-Fock
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case ('HF')
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Fc(:,:) = 0d0
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case ('RVWN5')
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call RVWN5_lda_correlation_potential(nGrid,weight(:),nBas,AO(:,:),rho(:),Fc(:,:))
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case ('RMFL20')
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call RMFL20_lda_correlation_potential(nEns,wEns(:),nGrid,weight(:),nBas,AO(:,:),rho(:),Fc(:,:))
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case default
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call print_warning('!!! LDA correlation functional not available !!!')
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stop
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end select
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end subroutine restricted_lda_correlation_potential
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