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RVWN5
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@ -2,4 +2,4 @@
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2 9 9 0 0
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2 9 9 0 0
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# Znuc x y z
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# Znuc x y z
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F 0. 0. 0.
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F 0. 0. 0.
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F 0. 0. 3.3
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F 0. 0. 2
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@ -1,82 +0,0 @@
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subroutine LF19_lda_correlation_potential(nEns,wEns,nGrid,weight,nBas,AO,rho,Fc)
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! Compute Loos-Fromager weight-dependent 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) :: 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,nspin)
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! Local variables
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logical :: LDA_centered = .false.
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integer :: iEns
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double precision,allocatable :: aLF(:,:)
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double precision,allocatable :: FcLDA(:,:,:)
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double precision,allocatable :: FceLDA(:,:,:,:)
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! Output variables
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double precision,intent(out) :: Fc(nBas,nBas,nspin)
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! Allocation
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allocate(aLF(3,nEns),FcLDA(nBas,nBas,nspin),FceLDA(nBas,nBas,nspin,nEns))
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! Parameters for weight-dependent LDA correlation functional
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aLF(1,1) = -0.0238184d0
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aLF(2,1) = +0.00575719d0
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aLF(3,1) = +0.0830576d0
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aLF(1,2) = -0.0282814d0
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aLF(2,2) = +0.00340758d0
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aLF(3,2) = +0.0663967d0
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aLF(1,3) = -0.0144633d0
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aLF(2,3) = -0.0504501d0
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aLF(3,3) = +0.0331287d0
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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 elda_correlation_potential(nEns,aLF(:,iEns),nGrid,weight,nBas,AO,rho,FceLDA(:,:,:,iEns))
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end do
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! LDA-centered functional
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FcLDA(:,:,:) = 0d0
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if(LDA_centered) then
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call VWN5_lda_correlation_potential(nGrid,weight,nBas,AO,rho,FcLDA)
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do iEns=1,nEns
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FceLDA(:,:,:,iEns) = FceLDA(:,:,:,iEns) + FcLDA(:,:,:) - FceLDA(:,:,:,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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Fc(:,:,:) = 0d0
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do iEns=1,nEns
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Fc(:,:,:) = Fc(:,:,:) + wEns(iEns)*FceLDA(:,:,:,iEns)
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enddo
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end subroutine LF19_lda_correlation_potential
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@ -1,6 +1,7 @@
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subroutine LF19_lda_correlation_energy(nEns,wEns,nGrid,weight,rho,Ec)
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subroutine RMFL20_lda_correlation_energy(nEns,wEns,nGrid,weight,rho,Ec)
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! Compute eLDA correlation energy
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! Compute the restricted version of the Marut-Fromager-Loos weight-dependent correlation functional
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! The RMFL20 is a two-state, single-weight correlation functional for spin-unpolarized systems
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implicit none
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implicit none
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include 'parameters.h'
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include 'parameters.h'
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@ -15,10 +16,10 @@ subroutine LF19_lda_correlation_energy(nEns,wEns,nGrid,weight,rho,Ec)
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! Local variables
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! Local variables
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logical :: LDA_centered = .false.
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logical :: LDA_centered = .true.
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integer :: iEns,isp
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integer :: iEns,isp
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double precision :: EcLDA(nsp)
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double precision :: EcLDA(nsp)
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double precision,allocatable :: aLF(:,:)
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double precision,allocatable :: aMFL(:,:)
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double precision,allocatable :: EceLDA(:,:)
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double precision,allocatable :: EceLDA(:,:)
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! Output variables
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! Output variables
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@ -27,27 +28,23 @@ subroutine LF19_lda_correlation_energy(nEns,wEns,nGrid,weight,rho,Ec)
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! Allocation
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! Allocation
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allocate(aLF(3,nEns),EceLDA(nsp,nEns))
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allocate(aMFL(3,nEns),EceLDA(nsp,nEns))
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! Parameters for weight-dependent LDA correlation functional
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! Parameters for weight-dependent LDA correlation functional
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aLF(1,1) = -0.0238184d0
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aMFL(1,1) = -0.0238184d0
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aLF(2,1) = +0.00575719d0
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aMFL(2,1) = +0.00540994d0
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aLF(3,1) = +0.0830576d0
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aMFL(3,1) = +0.0830766d0
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aLF(1,2) = -0.0282814d0
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aMFL(1,2) = -0.0144633d0
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aLF(2,2) = +0.00340758d0
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aMFL(2,2) = -0.0506019d0
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aLF(3,2) = +0.0663967d0
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aMFL(3,2) = +0.0331417d0
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aLF(1,3) = -0.0144633d0
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aLF(2,3) = -0.0504501d0
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aLF(3,3) = +0.0331287d0
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! Compute correlation energy for ground, singly-excited and doubly-excited states
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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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do iEns=1,nEns
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call elda_correlation_energy(nEns,aLF(:,iEns),nGrid,weight(:),rho(:,:),EceLDA(:,iEns))
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call elda_correlation_energy(nEns,aMFL(:,iEns),nGrid,weight(:),rho(:,:),EceLDA(:,iEns))
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end do
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end do
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@ -81,4 +78,4 @@ subroutine LF19_lda_correlation_energy(nEns,wEns,nGrid,weight,rho,Ec)
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end do
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end do
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end do
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end do
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end subroutine LF19_lda_correlation_energy
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end subroutine RMFL20_lda_correlation_energy
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78
src/eDFT/RMFL20_lda_correlation_potential.f90
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78
src/eDFT/RMFL20_lda_correlation_potential.f90
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@ -0,0 +1,78 @@
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subroutine RMFL20_lda_correlation_potential(nEns,wEns,nGrid,weight,nBas,AO,rho,Fc)
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! Compute Loos-Fromager weight-dependent 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) :: 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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! Local variables
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logical :: LDA_centered = .true.
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integer :: iEns
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double precision,allocatable :: aMFL(:,:)
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double precision,allocatable :: FcLDA(:,:)
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double precision,allocatable :: FceLDA(:,:,:)
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! Output variables
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double precision,intent(out) :: Fc(nBas,nBas)
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! Allocation
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allocate(aMFL(3,nEns),FcLDA(nBas,nBas),FceLDA(nBas,nBas,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 elda_correlation_potential(nEns,aMFL(:,iEns),nGrid,weight,nBas,AO,rho,FceLDA(:,:,iEns))
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end do
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! LDA-centered functional
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FcLDA(:,:) = 0d0
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if(LDA_centered) then
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call RVWN5_lda_correlation_potential(nGrid,weight,nBas,AO,rho,FcLDA)
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do iEns=1,nEns
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FceLDA(:,:,iEns) = FceLDA(:,:,iEns) + FcLDA(:,:) - FceLDA(:,:,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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Fc(:,:) = 0d0
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do iEns=1,nEns
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Fc(:,:) = Fc(:,:) + wEns(iEns)*FceLDA(:,:,iEns)
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enddo
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end subroutine RMFL20_lda_correlation_potential
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@ -1,6 +1,7 @@
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subroutine RMFL20_lda_exchange_energy(nEns,wEns,nGrid,weight,rho,Ex)
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subroutine RMFL20_lda_exchange_energy(nEns,wEns,nGrid,weight,rho,Ex)
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! Compute restricted version of Marut-Fromager-Loos weight-dependent LDA exchange energy
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! Compute the restricted version of the Marut-Fromager-Loos weight-dependent exchange functional
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! The RMFL20 is a two-state, single-weight exchange functional
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implicit none
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implicit none
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include 'parameters.h'
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include 'parameters.h'
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62
src/eDFT/RVWN5_lda_correlation_energy.f90
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62
src/eDFT/RVWN5_lda_correlation_energy.f90
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@ -0,0 +1,62 @@
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subroutine RVWN5_lda_correlation_energy(nGrid,weight,rho,Ec)
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! Compute the restricted VWN5 LDA 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) :: 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 :: ec_p
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! Output variables
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double precision :: Ec(nsp)
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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,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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Ec = Ec + weight(iG)*ec_p*r
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end if
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end do
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end subroutine RVWN5_lda_correlation_energy
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78
src/eDFT/RVWN5_lda_correlation_potential.f90
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78
src/eDFT/RVWN5_lda_correlation_potential.f90
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subroutine RVWN5_lda_correlation_potential(nGrid,weight,nBas,AO,rho,Fc)
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! Compute the restricted VWN5 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)
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! Local variables
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integer :: mu,nu,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 :: Fc(nBas,nBas)
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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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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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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 &
|
||||||
|
- 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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|
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||||||
|
Fc(mu,nu,1) = Fc(mu,nu,1) + weight(iG)*AO(mu,iG)*AO(nu,iG)*(ec_p + decdra_p*r)
|
||||||
|
|
||||||
|
end if
|
||||||
|
|
||||||
|
end do
|
||||||
|
end do
|
||||||
|
end do
|
||||||
|
|
||||||
|
end subroutine RVWN5_lda_correlation_potential
|
@ -44,11 +44,11 @@ subroutine lda_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,Ec)
|
|||||||
|
|
||||||
call C16_lda_correlation_energy(nGrid,weight(:),rho(:,:),Ec(:))
|
call C16_lda_correlation_energy(nGrid,weight(:),rho(:,:),Ec(:))
|
||||||
|
|
||||||
! Loos-Fromager weight-dependent correlation functional: Loos and Fromager (in preparation)
|
! Restricted version of the Marut-Fromager-Loos weight-dependent correlation functional
|
||||||
|
|
||||||
case ('LF19')
|
case ('RMFL20')
|
||||||
|
|
||||||
call LF19_lda_correlation_energy(nEns,wEns(:),nGrid,weight(:),rho(:,:),Ec(:))
|
call RMFL20_lda_correlation_energy(nEns,wEns(:),nGrid,weight(:),rho(:,:),Ec(:))
|
||||||
|
|
||||||
case default
|
case default
|
||||||
|
|
||||||
|
@ -48,11 +48,11 @@ include 'parameters.h'
|
|||||||
|
|
||||||
call C16_lda_correlation_potential(nGrid,weight(:),nBas,AO(:,:),rho(:,:),Fc(:,:,:))
|
call C16_lda_correlation_potential(nGrid,weight(:),nBas,AO(:,:),rho(:,:),Fc(:,:,:))
|
||||||
|
|
||||||
! Loos-Fromager weight-dependent correlation functional: Loos and Fromager (in preparation)
|
! Restricted version of the Marut-Fromager-Loos weight-dependent correlation functional
|
||||||
|
|
||||||
case ('LF19')
|
case ('RMFL20')
|
||||||
|
|
||||||
call LF19_lda_correlation_potential(nEns,wEns(:),nGrid,weight(:),nBas,AO(:,:),rho(:,:),Fc(:,:,:))
|
call RMFL20_lda_correlation_potential(nEns,wEns(:),nGrid,weight(:),nBas,AO(:,:),rho(:,:),Fc(:,:,:))
|
||||||
|
|
||||||
case default
|
case default
|
||||||
|
|
||||||
|
Loading…
Reference in New Issue
Block a user