mirror of
https://github.com/pfloos/quack
synced 2024-07-04 02:16:06 +02:00
clean up unrestricted
This commit is contained in:
Clotilde Marut
parent
04d1d790f8
commit
1753f4190d
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@ -19,6 +19,6 @@
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# Number of states in ensemble (nEns)
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3
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# Ensemble weights: wEns(1),...,wEns(nEns-1)
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1.0 0.0
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0.333 0.333
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# GOK-DFT: maxSCF thresh DIIS n_diis guess_type ortho_type
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32 0.00001 T 5 1 1
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@ -252,7 +252,7 @@ subroutine GOK_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,maxSCF,thres
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! Compute correlation potential
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call correlation_potential(c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:),nBas,AO(:,:),dAO(:,:,:),rhow(:,:),drhow(:,:,:),Fc(:,:,:))
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call unrestricted_correlation_potential(c_rung,c_DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rhow,drhow,Fc)
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! Build Fock operator
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do ispin=1,nspin
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@ -310,7 +310,7 @@ subroutine GOK_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,maxSCF,thres
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! Correlation energy
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call correlation_energy(c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:),rhow(:,:),drhow(:,:,:),Ec)
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call unrestricted_correlation_energy(c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:),rhow(:,:),drhow(:,:,:),Ec)
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! Total energy
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@ -355,9 +355,9 @@ subroutine GOK_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,maxSCF,thres
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! Compute individual energies from ensemble energy
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!------------------------------------------------------------------------
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call individual_energy(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:),nBas, &
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AO(:,:),dAO(:,:,:),nO(:),nV(:),T(:,:),V(:,:),ERI(:,:,:,:),ENuc, &
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Pw(:,:,:),rhow(:,:),drhow(:,:,:),J(:,:,:),Fx(:,:,:),FxHF(:,:,:), &
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Fc(:,:,:),P(:,:,:,:),rho(:,:,:),drho(:,:,:,:),E(:),Om(:))
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call unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:),nBas, &
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AO(:,:),dAO(:,:,:),nO(:),nV(:),T(:,:),V(:,:),ERI(:,:,:,:),ENuc, &
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Pw(:,:,:),rhow(:,:),drhow(:,:,:),J(:,:,:),Fx(:,:,:),FxHF(:,:,:), &
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Fc(:,:,:),P(:,:,:,:),rho(:,:,:),drho(:,:,:,:),E(:),Om(:))
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end subroutine GOK_UKS
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@ -1,63 +0,0 @@
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subroutine MFL20_lda_correlation_derivative_discontinuity(nEns,wEns,nGrid,weight,rhow,Ec)
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! Compute 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,nspin)
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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(nsp,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(nsp,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) = +0.00575719d0
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aMFL(3,1) = +0.0830576d0
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aMFL(1,2) = -0.0282814d0
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aMFL(2,2) = +0.00340758d0
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aMFL(3,2) = +0.0663967d0
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aMFL(1,3) = -0.0144633d0
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aMFL(2,3) = -0.0504501d0
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aMFL(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_energy(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 MFL20_lda_correlation_derivative_discontinuity
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@ -1,81 +0,0 @@
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subroutine MFL20_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,nspin)
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double precision,intent(in) :: rho(nGrid,nspin)
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! Local variables
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logical :: LDA_centered = .true.
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integer :: iEns,isp
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double precision :: EcLDA(nsp)
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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(nsp)
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! Allocation
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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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aMFL(1,1) = -0.0238184d0
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aMFL(2,1) = +0.00575719d0
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aMFL(3,1) = +0.0830576d0
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aMFL(1,2) = -0.0282814d0
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aMFL(2,2) = +0.00340758d0
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aMFL(3,2) = +0.0663967d0
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aMFL(1,3) = -0.0144633d0
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aMFL(2,3) = -0.0504501d0
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aMFL(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_individual_energy(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 W38_lda_correlation_individual_energy(nGrid,weight(:),rhow(:,:),rho(:,:),EcLDA(:))
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do iEns=1,nEns
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do isp=1,nsp
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EceLDA(isp,iEns) = EceLDA(isp,iEns) + EcLDA(isp) - EceLDA(isp,1)
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end do
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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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do isp=1,nsp
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Ec(isp) = Ec(isp) + wEns(iEns)*EceLDA(isp,iEns)
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enddo
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enddo
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end subroutine MFL20_lda_correlation_individual_energy
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@ -1,6 +1,6 @@
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subroutine C16_lda_correlation_energy(nGrid,weight,rho,Ec)
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subroutine UC16_lda_correlation_energy(nGrid,weight,rho,Ec)
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! Compute Chachiyo's LDA correlation energy
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! Compute unrestricted Chachiyo's LDA correlation energy
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implicit none
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include 'parameters.h'
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@ -90,4 +90,4 @@ subroutine C16_lda_correlation_energy(nGrid,weight,rho,Ec)
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Ec(2) = Ec(2) - Ec(1) - Ec(3)
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end subroutine C16_lda_correlation_energy
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end subroutine UC16_lda_correlation_energy
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@ -1,6 +1,6 @@
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subroutine C16_lda_correlation_potential(nGrid,weight,nBas,AO,rho,Fc)
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subroutine UC16_lda_correlation_potential(nGrid,weight,nBas,AO,rho,Fc)
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! Compute LDA correlation potential
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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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@ -128,4 +128,4 @@ include 'parameters.h'
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enddo
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enddo
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end subroutine C16_lda_correlation_potential
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end subroutine UC16_lda_correlation_potential
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121
src/eDFT/UCC_lda_exchange_derivative_discontinuity.f90
Normal file
121
src/eDFT/UCC_lda_exchange_derivative_discontinuity.f90
Normal file
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@ -0,0 +1,121 @@
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subroutine UCC_lda_exchange_derivative_discontinuity(nEns,wEns,nGrid,weight,rhow,ExDD)
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! Compute the unrestricted version of the curvature-corrected exchange ensemble derivative
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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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integer :: iG
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double precision :: r,alpha
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double precision,allocatable :: dExdw(:)
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double precision,external :: Kronecker_delta
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double precision :: a1,b1,c1,w1
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double precision :: a2,b2,c2,w2
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double precision :: dCxdw1,dCxdw2
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! Output variables
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double precision,intent(out) :: ExDD(nEns)
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! Memory allocation
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allocate(dExdw(nEns))
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! Single excitation parameters
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! a1 = 0.0d0
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! b1 = 0.0d0
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! c1 = 0.0d0
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! Parameters for H2 at equilibrium
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! a2 = +0.5751782560799208d0
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! b2 = -0.021108186591137282d0
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! c2 = -0.36718902716347124d0
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! Parameters for stretch H2
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! a2 = + 0.01922622507087411d0
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! b2 = - 0.01799647558018601d0
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! c2 = - 0.022945430666782573d0
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! Parameters for He
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! a2 = 1.9125735895875828d0
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! b2 = 2.715266992840757d0
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! c2 = 2.1634223380633086d0
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! Parameters for He N -> N-1
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a1 = 0.420243d0
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b1 = 0.0700561d0
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c1 = -0.288301d0
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! Parameters for He N -> N+1
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a2 = 0.135068d0
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b2 = -0.00774769d0
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c2 = -0.0278205d0
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! Cx coefficient for unrestricted Slater LDA exchange
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alpha = -(3d0/2d0)*(3d0/(4d0*pi))**(1d0/3d0)
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w1 = wEns(2)
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w2 = wEns(3)
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! Double weight-dependency
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dCxdw1 = (0.5d0*b1 + (2d0*a1 + 0.5d0*c1)*(w1 - 0.5d0) - (1d0 - w1)*w1*(3d0*b1 + 4d0*c1*(w1 - 0.5d0))) &
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* (1d0 - w2*(1d0 - w2)*(a2 + b2*(w2 - 0.5d0) + c2*(w2 - 0.5d0)**2))
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dCxdw2 = (1d0 - w1*(1d0 - w1)*(a1 + b1*(w1 - 0.5d0) + c1*(w1 - 0.5d0)**2)) &
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* (0.5d0*b2 + (2d0*a2 + 0.5d0*c2)*(w2 - 0.5d0) - (1d0 - w2)*w2*(3d0*b2 + 4d0*c2*(w2 - 0.5d0)))
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! Single weight-dependency
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! dCxdw1 = (0.5d0*b1 + (2d0*a1 + 0.5d0*c1)*(w1 - 0.5d0) - (1d0 - w1)*w1*(3d0*b1 + 4d0*c1*(w1 - 0.5d0)))
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! dCxdw2 =(0.5d0*b2 + (2d0*a2 + 0.5d0*c2)*(w2 - 0.5d0) - (1d0 - w2)*w2*(3d0*b2 + 4d0*c2*(w2 - 0.5d0)))
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dCxdw1 = alpha*dCxdw1
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dCxdw2 = alpha*dCxdw2
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dExdw(:) = 0d0
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do iG=1,nGrid
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r = max(0d0,rhow(iG))
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if(r > threshold) then
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dExdw(1) = 0d0
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dExdw(2) = dExdw(2) + weight(iG)*dCxdw1*r**(4d0/3d0)
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dExdw(3) = dExdw(3) + weight(iG)*dCxdw2*r**(4d0/3d0)
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end if
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end do
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ExDD(:) = 0d0
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do iEns=1,nEns
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do jEns=2,nEns
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ExDD(iEns) = ExDD(iEns) + (Kronecker_delta(iEns,jEns) - wEns(jEns))*dExdw(jEns)
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end do
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end do
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end subroutine UCC_lda_exchange_derivative_discontinuity
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94
src/eDFT/UCC_lda_exchange_energy.f90
Normal file
94
src/eDFT/UCC_lda_exchange_energy.f90
Normal file
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@ -0,0 +1,94 @@
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subroutine UCC_lda_exchange_energy(nEns,wEns,nGrid,weight,rho,Ex)
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! Compute the unrestricted version of the curvature-corrected 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) :: rho(nGrid)
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! Local variables
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integer :: iG
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double precision :: r,alpha
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double precision :: a1,b1,c1,w1
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double precision :: a2,b2,c2,w2
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double precision :: Fx1,Fx2,Cx
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! Output variables
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double precision :: Ex
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! Single excitation parameter
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! a1 = 0.0d0
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! b1 = 0.0d0
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! c1 = 0.0d0
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! Parameters for H2 at equilibrium
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! a2 = +0.5751782560799208d0
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! b2 = -0.021108186591137282d0
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! c2 = -0.36718902716347124d0
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! Parameters for stretch H2
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! a2 = + 0.01922622507087411d0
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! b2 = - 0.01799647558018601d0
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! c2 = - 0.022945430666782573d0
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! Parameters for He
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! a2 = 1.9125735895875828d0
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! b2 = 2.715266992840757d0
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! c2 = 2.1634223380633086d0
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! Parameters for He N -> N-1
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a1 = 0.420243d0
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b1 = 0.0700561d0
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c1 = -0.288301d0
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! Parameters for He N -> N+1
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a2 = 0.135068d0
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b2 = -0.00774769d0
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c2 = -0.0278205d0
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! Cx coefficient for unrestricted Slater LDA exchange
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alpha = -(3d0/2d0)*(3d0/(4d0*pi))**(1d0/3d0)
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! Fx1 for states N and N-1
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! Fx2 for states N and N+1
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w1 = wEns(2)
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Fx1 = 1d0 - w1*(1d0 - w1)*(a1 + b1*(w1 - 0.5d0) + c1*(w1 - 0.5d0)**2)
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w2 = wEns(3)
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Fx2 = 1d0 - w2*(1d0 - w2)*(a2 + b2*(w2 - 0.5d0) + c2*(w2 - 0.5d0)**2)
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Cx = alpha*Fx2*Fx1
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! Compute GIC-LDA 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
|
||||
Ex = Ex + weight(iG)*Cx*r**(4d0/3d0)
|
||||
endif
|
||||
|
||||
enddo
|
||||
|
||||
end subroutine UCC_lda_exchange_energy
|
||||
97
src/eDFT/UCC_lda_exchange_individual_energy.f90
Normal file
97
src/eDFT/UCC_lda_exchange_individual_energy.f90
Normal file
|
|
@ -0,0 +1,97 @@
|
|||
subroutine UCC_lda_exchange_individual_energy(nEns,wEns,nGrid,weight,rhow,rho,Ex)
|
||||
|
||||
! Compute the unrestricted version of the curvature-corrected exchange functional
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
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)
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: iG
|
||||
double precision :: r,rI,alpha
|
||||
double precision :: e_p,dedr
|
||||
|
||||
double precision :: a1,b1,c1,w1
|
||||
double precision :: a2,b2,c2,w2
|
||||
double precision :: Fx1,Fx2,Cx
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: Ex
|
||||
|
||||
! Single excitation parameter
|
||||
|
||||
! a1 = 0.0d0
|
||||
! b1 = 0.0d0
|
||||
! c1 = 0.0d0
|
||||
|
||||
! Parameters for H2 at equilibrium
|
||||
|
||||
! a2 = +0.5751782560799208d0
|
||||
! b2 = -0.021108186591137282d0
|
||||
! c2 = -0.36718902716347124d0
|
||||
|
||||
! Parameters for stretch H2
|
||||
|
||||
! a2 = + 0.01922622507087411d0
|
||||
! b2 = - 0.01799647558018601d0
|
||||
! c2 = - 0.022945430666782573d0
|
||||
|
||||
! Parameters for He
|
||||
|
||||
! a2 = 1.9125735895875828d0
|
||||
! b2 = 2.715266992840757d0
|
||||
! c2 = 2.1634223380633086d0
|
||||
|
||||
! Parameters for He N -> N-1
|
||||
|
||||
a1 = 0.420243d0
|
||||
b1 = 0.0700561d0
|
||||
c1 = -0.288301d0
|
||||
|
||||
! Parameters for He N -> N+1
|
||||
|
||||
a2 = 0.135068d0
|
||||
b2 = -0.00774769d0
|
||||
c2 = -0.0278205d0
|
||||
|
||||
! Cx coefficient for unrestricted Slater LDA exchange
|
||||
|
||||
alpha = -(3d0/2d0)*(3d0/(4d0*pi))**(1d0/3d0)
|
||||
|
||||
w1 = wEns(2)
|
||||
Fx1 = 1d0 - w1*(1d0 - w1)*(a1 + b1*(w1 - 0.5d0) + c1*(w1 - 0.5d0)**2)
|
||||
|
||||
w2 = wEns(3)
|
||||
Fx2 = 1d0 - w2*(1d0 - w2)*(a2 + b2*(w2 - 0.5d0) + c2*(w2 - 0.5d0)**2)
|
||||
|
||||
Cx = alpha*Fx1*Fx2
|
||||
|
||||
! Compute LDA exchange matrix in the AO basis
|
||||
|
||||
Ex = 0d0
|
||||
do iG=1,nGrid
|
||||
|
||||
r = max(0d0,rhow(iG))
|
||||
rI = max(0d0,rho(iG))
|
||||
|
||||
if(r > threshold .and. rI > threshold) then
|
||||
|
||||
e_p = Cx*r**(1d0/3d0)
|
||||
dedr = 1d0/3d0*Cx*r**(-2d0/3d0)
|
||||
Ex = Ex + weight(iG)*(e_p*rI + dedr*r*rI - dedr*r*r)
|
||||
|
||||
endif
|
||||
|
||||
enddo
|
||||
|
||||
end subroutine UCC_lda_exchange_individual_energy
|
||||
103
src/eDFT/UCC_lda_exchange_potential.f90
Normal file
103
src/eDFT/UCC_lda_exchange_potential.f90
Normal file
|
|
@ -0,0 +1,103 @@
|
|||
subroutine UCC_lda_exchange_potential(nEns,wEns,nGrid,weight,nBas,AO,rho,Fx)
|
||||
|
||||
! Compute the unrestricted version of the curvature-corrected exchange potential
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: nEns
|
||||
double precision,intent(in) :: wEns(nEns)
|
||||
integer,intent(in) :: nGrid
|
||||
double precision,intent(in) :: weight(nGrid)
|
||||
integer,intent(in) :: nBas
|
||||
double precision,intent(in) :: AO(nBas,nGrid)
|
||||
double precision,intent(in) :: rho(nGrid)
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: mu,nu,iG
|
||||
double precision :: r,vAO,alpha
|
||||
|
||||
double precision :: a1,b1,c1,w1
|
||||
double precision :: a2,b2,c2,w2
|
||||
double precision :: Fx1,Fx2,Cx
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: Fx(nBas,nBas)
|
||||
|
||||
! Single excitation parameter
|
||||
|
||||
! a1 = 0.0d0
|
||||
! b1 = 0.0d0
|
||||
! c1 = 0.0d0
|
||||
|
||||
! Parameters for H2 at equilibrium
|
||||
|
||||
! a2 = +0.5751782560799208d0
|
||||
! b2 = -0.021108186591137282d0
|
||||
! c2 = -0.36718902716347124d0
|
||||
|
||||
! Parameters for stretch H2
|
||||
|
||||
! a2 = + 0.01922622507087411d0
|
||||
! b2 = - 0.01799647558018601d0
|
||||
! c2 = - 0.022945430666782573d0
|
||||
|
||||
! Parameters for He
|
||||
|
||||
! a2 = 1.9125735895875828d0
|
||||
! b2 = 2.715266992840757d0
|
||||
! c2 = 2.1634223380633086d0
|
||||
|
||||
! Parameters for He N -> N-1
|
||||
|
||||
a1 = 0.420243d0
|
||||
b1 = 0.0700561d0
|
||||
c1 = -0.288301d0
|
||||
|
||||
! Parameters for He N -> N+1
|
||||
|
||||
a2 = 0.135068d0
|
||||
b2 = -0.00774769d0
|
||||
c2 = -0.0278205d0
|
||||
|
||||
! Cx coefficient for unrestricted Slater LDA exchange
|
||||
|
||||
alpha = -(3d0/2d0)*(3d0/(4d0*pi))**(1d0/3d0)
|
||||
|
||||
! Fx1 for states N and N-1
|
||||
! Fx2 for states N and N+1
|
||||
|
||||
w1 = wEns(2)
|
||||
Fx1 = 1d0 - w1*(1d0 - w1)*(a1 + b1*(w1 - 0.5d0) + c1*(w1 - 0.5d0)**2)
|
||||
|
||||
w2 = wEns(3)
|
||||
Fx2 = 1d0 - w2*(1d0 - w2)*(a2 + b2*(w2 - 0.5d0) + c2*(w2 - 0.5d0)**2)
|
||||
|
||||
Cx = alpha*Fx2*Fx1
|
||||
|
||||
! Compute LDA exchange matrix in the AO basis
|
||||
|
||||
Fx(:,:) = 0d0
|
||||
|
||||
do mu=1,nBas
|
||||
do nu=1,nBas
|
||||
do iG=1,nGrid
|
||||
|
||||
r = max(0d0,rho(iG))
|
||||
|
||||
if(r > threshold) then
|
||||
|
||||
vAO = weight(iG)*AO(mu,iG)*AO(nu,iG)
|
||||
Fx(mu,nu) = Fx(mu,nu) + vAO*4d0/3d0*Cx*r**(1d0/3d0)
|
||||
|
||||
endif
|
||||
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
end subroutine UCC_lda_exchange_potential
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
subroutine S51_lda_exchange_energy(nGrid,weight,rho,Ex)
|
||||
subroutine US51_lda_exchange_energy(nGrid,weight,rho,Ex,wEns,nEns)
|
||||
|
||||
! Compute Slater's LDA exchange energy
|
||||
|
||||
|
|
@ -11,19 +11,33 @@ subroutine S51_lda_exchange_energy(nGrid,weight,rho,Ex)
|
|||
double precision,intent(in) :: weight(nGrid)
|
||||
double precision,intent(in) :: rho(nGrid)
|
||||
|
||||
integer,intent(in) :: nEns
|
||||
double precision,intent(in) :: wEns(nEns)
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: iG
|
||||
double precision :: alpha,r
|
||||
double precision :: alpha,r,alphaw,a2,b2,c2,a1,b1,c1
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision :: Ex
|
||||
|
||||
! Cxw2 parameters for He N->N+1
|
||||
! a2 = 0.135068d0
|
||||
! b2 = -0.00774769d0
|
||||
! c2 = -0.0278205d0
|
||||
|
||||
! Cxw1 parameters for He N->N-1
|
||||
! a1 = 0.420243d0
|
||||
! b1 = 0.0700561d0
|
||||
! c1 = -0.288301d0
|
||||
|
||||
! Cx coefficient for Slater LDA exchange
|
||||
|
||||
alpha = -(3d0/2d0)*(3d0/(4d0*pi))**(1d0/3d0)
|
||||
|
||||
! alphaw = alpha*(1d0 - wEns(2)*(1d0 - wEns(2))*(a1 + b1*(wEns(2) - 0.5d0) + c1*(wEns(2) - 0.5d0)**2))
|
||||
! Compute LDA exchange energy
|
||||
|
||||
Ex = 0d0
|
||||
|
|
@ -39,4 +53,4 @@ subroutine S51_lda_exchange_energy(nGrid,weight,rho,Ex)
|
|||
|
||||
enddo
|
||||
|
||||
end subroutine S51_lda_exchange_energy
|
||||
end subroutine US51_lda_exchange_energy
|
||||
47
src/eDFT/US51_lda_exchange_individual_energy.f90
Normal file
47
src/eDFT/US51_lda_exchange_individual_energy.f90
Normal file
|
|
@ -0,0 +1,47 @@
|
|||
subroutine US51_lda_exchange_individual_energy(nGrid,weight,rhow,rho,Ex)
|
||||
|
||||
! Compute the restricted version of Slater's LDA exchange individual energy
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
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,rI,alpha
|
||||
double precision :: e,dedr
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: Ex
|
||||
|
||||
! Compute LDA exchange matrix in the AO basis
|
||||
|
||||
alpha = -(3d0/2d0)*(3d0/(4d0*pi))**(1d0/3d0)
|
||||
|
||||
|
||||
Ex = 0d0
|
||||
do iG=1,nGrid
|
||||
|
||||
r = max(0d0,rhow(iG))
|
||||
rI = max(0d0,rho(iG))
|
||||
|
||||
if(r > threshold .or. rI > threshold) then
|
||||
|
||||
e = alpha*r**(1d0/3d0)
|
||||
dedr = 1d0/3d0*alpha*r**(-2d0/3d0)
|
||||
|
||||
Ex = Ex + weight(iG)*(e*rI + dedr*r*rI - dedr*r*r)
|
||||
|
||||
endif
|
||||
|
||||
enddo
|
||||
|
||||
end subroutine US51_lda_exchange_individual_energy
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
subroutine S51_lda_exchange_potential(nGrid,weight,nBas,AO,rho,Fx)
|
||||
subroutine US51_lda_exchange_potential(nGrid,weight,nBas,AO,rho,Fx)
|
||||
|
||||
! Compute Slater's LDA exchange potential
|
||||
|
||||
|
|
@ -47,4 +47,4 @@ subroutine S51_lda_exchange_potential(nGrid,weight,nBas,AO,rho,Fx)
|
|||
enddo
|
||||
enddo
|
||||
|
||||
end subroutine S51_lda_exchange_potential
|
||||
end subroutine US51_lda_exchange_potential
|
||||
|
|
@ -1,6 +1,6 @@
|
|||
subroutine VWN5_lda_correlation_energy(nGrid,weight,rho,Ec)
|
||||
subroutine UVWN5_lda_correlation_energy(nGrid,weight,rho,Ec)
|
||||
|
||||
! Compute VWN5 LDA correlation energy
|
||||
! Compute unrestricted VWN5 LDA correlation energy
|
||||
|
||||
implicit none
|
||||
|
||||
|
|
@ -134,4 +134,4 @@ subroutine VWN5_lda_correlation_energy(nGrid,weight,rho,Ec)
|
|||
|
||||
Ec(2) = Ec(2) - Ec(1) - Ec(3)
|
||||
|
||||
end subroutine VWN5_lda_correlation_energy
|
||||
end subroutine UVWN5_lda_correlation_energy
|
||||
|
|
@ -1,6 +1,6 @@
|
|||
subroutine VWN5_lda_correlation_potential(nGrid,weight,nBas,AO,rho,Fc)
|
||||
subroutine UVWN5_lda_correlation_potential(nGrid,weight,nBas,AO,rho,Fc)
|
||||
|
||||
! Compute VWN5 LDA correlation potential
|
||||
! Compute unrestricted VWN5 LDA correlation potential
|
||||
|
||||
implicit none
|
||||
|
||||
|
|
@ -199,4 +199,4 @@ subroutine VWN5_lda_correlation_potential(nGrid,weight,nBas,AO,rho,Fc)
|
|||
end do
|
||||
end do
|
||||
|
||||
end subroutine VWN5_lda_correlation_potential
|
||||
end subroutine UVWN5_lda_correlation_potential
|
||||
|
|
@ -1,6 +1,6 @@
|
|||
subroutine W38_lda_correlation_energy(nGrid,weight,rho,Ec)
|
||||
subroutine UW38_lda_correlation_energy(nGrid,weight,rho,Ec)
|
||||
|
||||
! Compute Wigner's LDA correlation energy
|
||||
! Compute the unrestricted version of the Wigner's LDA correlation energy
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
|
@ -49,4 +49,4 @@ subroutine W38_lda_correlation_energy(nGrid,weight,rho,Ec)
|
|||
|
||||
Ec(2) = -4d0*a*Ec(2)
|
||||
|
||||
end subroutine W38_lda_correlation_energy
|
||||
end subroutine UW38_lda_correlation_energy
|
||||
|
|
@ -1,6 +1,6 @@
|
|||
subroutine W38_lda_correlation_individual_energy(nGrid,weight,rhow,rho,Ec)
|
||||
subroutine UW38_lda_correlation_individual_energy(nGrid,weight,rhow,rho,Ec)
|
||||
|
||||
! Compute Wigner's LDA individual energy
|
||||
! Compute the unrestricted version of the Wigner's LDA individual energy
|
||||
|
||||
implicit none
|
||||
|
||||
|
|
@ -59,4 +59,4 @@ subroutine W38_lda_correlation_individual_energy(nGrid,weight,rhow,rho,Ec)
|
|||
|
||||
Ec(2) = -4d0*a*Ec(2)
|
||||
|
||||
end subroutine W38_lda_correlation_individual_energy
|
||||
end subroutine UW38_lda_correlation_individual_energy
|
||||
|
|
@ -1,6 +1,6 @@
|
|||
subroutine W38_lda_correlation_potential(nGrid,weight,nBas,AO,rho,Fc)
|
||||
subroutine UW38_lda_correlation_potential(nGrid,weight,nBas,AO,rho,Fc)
|
||||
|
||||
! Compute Wigner's LDA correlation potential
|
||||
! Compute the unrestricted version of the Wigner's LDA correlation potential
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
|
@ -73,4 +73,4 @@ include 'parameters.h'
|
|||
|
||||
Fc(:,:,:) = -4d0*a*Fc(:,:,:)
|
||||
|
||||
end subroutine W38_lda_correlation_potential
|
||||
end subroutine UW38_lda_correlation_potential
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
subroutine VWN5_lda_correlation_individual_energy(nGrid,weight,rhow,rho,Ec)
|
||||
subroutine UVWN5_lda_correlation_individual_energy(nGrid,weight,rhow,rho,Ec)
|
||||
|
||||
! Compute VWN5 LDA correlation potential
|
||||
|
||||
|
|
@ -201,4 +201,4 @@ subroutine VWN5_lda_correlation_individual_energy(nGrid,weight,rhow,rho,Ec)
|
|||
|
||||
end do
|
||||
|
||||
end subroutine VWN5_lda_correlation_individual_energy
|
||||
end subroutine UVWN5_lda_correlation_individual_energy
|
||||
|
|
@ -242,7 +242,7 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,maxSCF,thre
|
|||
|
||||
! Compute correlation potential
|
||||
|
||||
call correlation_potential(c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:),nBas,AO(:,:),dAO(:,:,:),rhow(:,:),drhow(:,:,:),Fc(:,:,:))
|
||||
call unrestricted_correlation_potential(c_rung,c_DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rhow,drhow,Fc)
|
||||
|
||||
! Build Fock operator
|
||||
do ispin=1,nspin
|
||||
|
|
@ -319,7 +319,7 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,maxSCF,thre
|
|||
|
||||
! Correlation energy
|
||||
|
||||
call correlation_energy(c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:),rhow(:,:),drhow(:,:,:),Ec)
|
||||
call unrestricted_correlation_energy(c_rung,c_DFA,nEns,wEns,nGrid,weight,rhow,drhow,Ec)
|
||||
|
||||
! Total energy
|
||||
|
||||
|
|
@ -364,9 +364,7 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,maxSCF,thre
|
|||
! Compute individual energies from ensemble energy
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
! call individual_energy(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:),nBas, &
|
||||
! AO(:,:),dAO(:,:,:),nO(:),nV(:),T(:,:),V(:,:),ERI(:,:,:,:),ENuc, &
|
||||
! Pw(:,:,:),rhow(:,:),drhow(:,:,:),J(:,:,:),Fx(:,:,:),FxHF(:,:,:), &
|
||||
! Fc(:,:,:),P(:,:,:,:),rho(:,:,:),drho(:,:,:,:),E(:),Om(:))
|
||||
call unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wEns,nGrid,weight,nBas, &
|
||||
AO,dAO,nO,nV,T,V,ERI,ENuc,eps,Pw,rhow,drhow,J,Fx,FxHF,Fc,P,rho,drho,Ew,E,Om)
|
||||
|
||||
end subroutine eDFT_UKS
|
||||
|
|
|
|||
|
|
@ -1,149 +0,0 @@
|
|||
subroutine individual_energy(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO, &
|
||||
nO,nV,T,V,ERI,ENuc,Pw,rhow,drhow,J,Fx,FxHF,Fc,P,rho,drho,E,Om)
|
||||
|
||||
! Compute individual energies as well as excitation energies
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: x_rung,c_rung
|
||||
character(len=12),intent(in) :: x_DFA,c_DFA
|
||||
integer,intent(in) :: nEns
|
||||
double precision,intent(in) :: wEns(nEns)
|
||||
integer,intent(in) :: nGrid
|
||||
double precision,intent(in) :: weight(nGrid)
|
||||
integer,intent(in) :: nBas
|
||||
double precision,intent(in) :: AO(nBas,nGrid)
|
||||
double precision,intent(in) :: dAO(ncart,nBas,nGrid)
|
||||
|
||||
integer,intent(in) :: nO(nspin),nV(nspin)
|
||||
double precision,intent(in) :: T(nBas,nBas)
|
||||
double precision,intent(in) :: V(nBas,nBas)
|
||||
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: ENuc
|
||||
|
||||
double precision,intent(in) :: Pw(nBas,nBas)
|
||||
double precision,intent(in) :: rhow(nGrid,nspin)
|
||||
double precision,intent(in) :: drhow(ncart,nGrid,nspin)
|
||||
|
||||
double precision,intent(in) :: P(nBas,nBas,nspin,nEns)
|
||||
double precision,intent(in) :: rho(nGrid,nspin,nEns)
|
||||
double precision,intent(in) :: drho(ncart,nGrid,nspin,nEns)
|
||||
|
||||
double precision,intent(in) :: J(nBas,nBas,nspin)
|
||||
double precision,intent(in) :: Fx(nBas,nBas,nspin)
|
||||
double precision,intent(in) :: FxHF(nBas,nBas,nspin)
|
||||
double precision,intent(in) :: Fc(nBas,nBas,nspin)
|
||||
|
||||
! Local variables
|
||||
|
||||
double precision :: ET(nspin,nEns)
|
||||
double precision :: EV(nspin,nEns)
|
||||
double precision :: EJ(nsp,nEns)
|
||||
double precision :: Ex(nspin,nEns)
|
||||
double precision :: Ec(nsp,nEns)
|
||||
double precision :: EcDD(nsp,nEns)
|
||||
|
||||
double precision,external :: trace_matrix
|
||||
|
||||
integer :: ispin,iEns
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: E(nEns)
|
||||
double precision,intent(out) :: Om(nEns)
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Kinetic energy
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
do ispin=1,nspin
|
||||
do iEns=1,nEns
|
||||
ET(ispin,iEns) = trace_matrix(nBas,matmul(P(:,:,ispin,iEns),T(:,:)))
|
||||
end do
|
||||
end do
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Potential energy
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
do iEns=1,nEns
|
||||
do ispin=1,nspin
|
||||
EV(ispin,iEns) = trace_matrix(nBas,matmul(P(:,:,ispin,iEns),V(:,:)))
|
||||
end do
|
||||
end do
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Hartree energy
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
do iEns=1,nEns
|
||||
|
||||
do ispin=1,nspin
|
||||
call hartree_coulomb(nBas,P(:,:,ispin,iEns),ERI,J(:,:,ispin))
|
||||
end do
|
||||
|
||||
EJ(1,iEns) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,1,iEns),J(:,:,1)))
|
||||
EJ(2,iEns) = trace_matrix(nBas,matmul(P(:,:,1,iEns),J(:,:,2)))
|
||||
EJ(3,iEns) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,2,iEns),J(:,:,2)))
|
||||
|
||||
end do
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Exchange energy
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
do iEns=1,nEns
|
||||
do ispin=1,nspin
|
||||
|
||||
call exchange_potential(x_rung,x_DFA,nEns,wEns(:),nGrid,weight(:),nBas,P(:,:,ispin,iEns),ERI(:,:,:,:), &
|
||||
AO(:,:),dAO(:,:,:),rho(:,ispin,iEns),drho(:,:,ispin,iEns),Fx(:,:,ispin),FxHF(:,:,ispin))
|
||||
call exchange_energy(x_rung,x_DFA,nEns,wEns(:),nGrid,weight(:),nBas,P(:,:,ispin,iEns),FxHF(:,:,ispin), &
|
||||
rho(:,ispin,iEns),drho(:,:,ispin,iEns),Ex(ispin,iEns))
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Correlation energy
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
do iEns=1,nEns
|
||||
|
||||
call correlation_individual_energy(c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:),rhow(:,:),drhow(:,:,:), &
|
||||
rho(:,:,iEns),drho(:,:,:,iEns),Ec(:,iEns))
|
||||
|
||||
end do
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Compute derivative discontinuities
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
call correlation_derivative_discontinuity(c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:),rhow(:,:),drhow(:,:,:),EcDD(:,:))
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Total energy
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
do iEns=1,nEns
|
||||
E(iEns) = ENuc + sum(ET(:,iEns)) + sum(EV(:,iEns)) + sum(EJ(:,iEns)) &
|
||||
+ sum(Ex(:,iEns)) + sum(Ec(:,iEns)) + sum(EcDD(:,iEns))
|
||||
end do
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Excitation energies
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
do iEns=1,nEns
|
||||
Om(iEns) = E(iEns) - E(1)
|
||||
end do
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Dump results
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
call print_individual_energy(nEns,EJ,Ex,Ec,EcDD,E,Om)
|
||||
|
||||
end subroutine individual_energy
|
||||
|
|
@ -25,7 +25,7 @@ subroutine lda_exchange_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow
|
|||
|
||||
select case (DFA)
|
||||
|
||||
case ('S51')
|
||||
case ('US51')
|
||||
|
||||
ExDD(:) = 0d0
|
||||
|
||||
|
|
@ -41,6 +41,10 @@ subroutine lda_exchange_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow
|
|||
|
||||
call RCC_lda_exchange_derivative_discontinuity(nEns,wEns,nGrid,weight(:),rhow(:),ExDD(:))
|
||||
|
||||
case ('UCC')
|
||||
|
||||
call UCC_lda_exchange_derivative_discontinuity(nEns,wEns,nGrid,weight(:),rhow(:),ExDD(:))
|
||||
|
||||
case default
|
||||
|
||||
call print_warning('!!! LDA exchange derivative discontinuity not available !!!')
|
||||
|
|
|
|||
|
|
@ -23,9 +23,9 @@ subroutine lda_exchange_energy(DFA,LDA_centered,nEns,wEns,nGrid,weight,rho,Ex)
|
|||
|
||||
select case (DFA)
|
||||
|
||||
case ('S51')
|
||||
case ('US51')
|
||||
|
||||
call S51_lda_exchange_energy(nGrid,weight,rho,Ex)
|
||||
call US51_lda_exchange_energy(nGrid,weight,rho,Ex,wEns,nEns)
|
||||
|
||||
case ('RS51')
|
||||
|
||||
|
|
@ -39,6 +39,10 @@ subroutine lda_exchange_energy(DFA,LDA_centered,nEns,wEns,nGrid,weight,rho,Ex)
|
|||
|
||||
call RCC_lda_exchange_energy(nEns,wEns,nGrid,weight,rho,Ex)
|
||||
|
||||
case ('UCC')
|
||||
|
||||
call UCC_lda_exchange_energy(nEns,wEns,nGrid,weight,rho,Ex)
|
||||
|
||||
case default
|
||||
|
||||
call print_warning('!!! LDA exchange functional not available !!!')
|
||||
|
|
|
|||
|
|
@ -24,6 +24,10 @@ subroutine lda_exchange_individual_energy(DFA,LDA_centered,nEns,wEns,nGrid,weigh
|
|||
|
||||
select case (DFA)
|
||||
|
||||
case ('US51')
|
||||
|
||||
call US51_lda_exchange_individual_energy(nGrid,weight(:),rhow(:),rho(:),Ex)
|
||||
|
||||
case ('RS51')
|
||||
|
||||
call RS51_lda_exchange_individual_energy(nGrid,weight(:),rhow(:),rho(:),Ex)
|
||||
|
|
@ -36,6 +40,10 @@ subroutine lda_exchange_individual_energy(DFA,LDA_centered,nEns,wEns,nGrid,weigh
|
|||
|
||||
call RCC_lda_exchange_individual_energy(nEns,wEns,nGrid,weight(:),rhow(:),rho(:),Ex)
|
||||
|
||||
case ('UCC')
|
||||
|
||||
call UCC_lda_exchange_individual_energy(nEns,wEns,nGrid,weight(:),rhow(:),rho(:),Ex)
|
||||
|
||||
case default
|
||||
|
||||
call print_warning('!!! LDA exchange individual energy not available !!!')
|
||||
|
|
|
|||
|
|
@ -30,9 +30,9 @@ subroutine lda_exchange_potential(DFA,LDA_centered,nEns,wEns,nGrid,weight,nBas,A
|
|||
|
||||
call RS51_lda_exchange_potential(nGrid,weight,nBas,AO,rho,Fx)
|
||||
|
||||
case ('S51')
|
||||
case ('US51')
|
||||
|
||||
call S51_lda_exchange_potential(nGrid,weight,nBas,AO,rho,Fx)
|
||||
call US51_lda_exchange_potential(nGrid,weight,nBas,AO,rho,Fx)
|
||||
|
||||
case ('RMFL20')
|
||||
|
||||
|
|
@ -42,6 +42,10 @@ subroutine lda_exchange_potential(DFA,LDA_centered,nEns,wEns,nGrid,weight,nBas,A
|
|||
|
||||
call RCC_lda_exchange_potential(nEns,wEns,nGrid,weight,nBas,AO,rho,Fx)
|
||||
|
||||
case ('UCC')
|
||||
|
||||
call UCC_lda_exchange_potential(nEns,wEns,nGrid,weight,nBas,AO,rho,Fx)
|
||||
|
||||
case default
|
||||
|
||||
call print_warning('!!! LDA exchange functional not available !!!')
|
||||
|
|
|
|||
204
src/eDFT/print_unrestricted_individual_energy.f90
Normal file
204
src/eDFT/print_unrestricted_individual_energy.f90
Normal file
|
|
@ -0,0 +1,204 @@
|
|||
subroutine print_unrestricted_individual_energy(nEns,ENuc,Ew,ET,EV,EJ,Ex,Ec,Exc,Eaux,ExDD,EcDD,ExcDD,E, &
|
||||
Om,Omx,Omc,Omxc,Omaux,OmxDD,OmcDD,OmxcDD)
|
||||
|
||||
! Print individual energies for eDFT calculation
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: nEns
|
||||
double precision,intent(in) :: ENuc
|
||||
double precision,intent(in) :: Ew
|
||||
double precision,intent(in) :: ET(nspin,nEns)
|
||||
double precision,intent(in) :: EV(nspin,nEns)
|
||||
double precision,intent(in) :: EJ(nsp,nEns)
|
||||
double precision,intent(in) :: Ex(nspin,nEns), Ec(nsp,nEns), Exc(nEns)
|
||||
double precision,intent(in) :: Eaux(nspin,nEns)
|
||||
double precision,intent(in) :: ExDD(nspin,nEns), EcDD(nsp,nEns), ExcDD(nspin,nEns)
|
||||
double precision,intent(in) :: Omx(nEns), Omc(nEns), Omxc(nEns)
|
||||
double precision,intent(in) :: Omaux(nEns)
|
||||
double precision,intent(in) :: OmxDD(nEns),OmcDD(nEns),OmxcDD(nEns)
|
||||
double precision,intent(in) :: E(nEns)
|
||||
double precision,intent(in) :: Om(nEns)
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: iEns
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Ensemble energies
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
write(*,'(A60)') '-------------------------------------------------'
|
||||
write(*,'(A60)') ' ENSEMBLE ENERGIES'
|
||||
write(*,'(A60)') '-------------------------------------------------'
|
||||
write(*,'(A44,F16.10,A3)') ' Ensemble energy: ',Ew + ENuc,' au'
|
||||
write(*,'(A60)') '-------------------------------------------------'
|
||||
write(*,*)
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Kinetic energy
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
write(*,'(A60)') '-------------------------------------------------'
|
||||
write(*,'(A60)') ' INDIVIDUAL KINETIC ENERGIES'
|
||||
write(*,'(A60)') '-------------------------------------------------'
|
||||
do iEns=1,nEns
|
||||
write(*,'(A40,I2,A2,F16.10,A3)') ' Kinetic energy state ',iEns,': ',sum(ET(:,iEns)),' au'
|
||||
end do
|
||||
write(*,'(A60)') '-------------------------------------------------'
|
||||
write(*,*)
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Potential energy
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
write(*,'(A60)') '-------------------------------------------------'
|
||||
write(*,'(A60)') ' INDIVIDUAL POTENTIAL ENERGIES'
|
||||
write(*,'(A60)') '-------------------------------------------------'
|
||||
do iEns=1,nEns
|
||||
write(*,'(A40,I2,A2,F16.10,A3)') ' Potential energy state ',iEns,': ',sum(EV(:,iEns)),' au'
|
||||
end do
|
||||
write(*,'(A60)') '-------------------------------------------------'
|
||||
write(*,*)
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Hartree energy
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
write(*,'(A60)') '-------------------------------------------------'
|
||||
write(*,'(A60)') ' INDIVIDUAL HARTREE ENERGIES'
|
||||
write(*,'(A60)') '-------------------------------------------------'
|
||||
do iEns=1,nEns
|
||||
write(*,'(A40,I2,A2,F16.10,A3)') ' Hartree energy state ',iEns,': ',sum(EJ(:,iEns)),' au'
|
||||
end do
|
||||
write(*,'(A60)') '-------------------------------------------------'
|
||||
write(*,*)
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Exchange energy
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
write(*,'(A60)') '-------------------------------------------------'
|
||||
write(*,'(A60)') ' INDIVIDUAL EXCHANGE ENERGIES'
|
||||
write(*,'(A60)') '-------------------------------------------------'
|
||||
do iEns=1,nEns
|
||||
write(*,'(A40,I2,A2,F16.10,A3)') ' Exchange energy state ',iEns,': ',sum(Ex(:,iEns)),' au'
|
||||
end do
|
||||
write(*,'(A60)') '-------------------------------------------------'
|
||||
write(*,*)
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Correlation energy
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
write(*,'(A60)') '-------------------------------------------------'
|
||||
write(*,'(A60)') ' INDIVIDUAL CORRELATION ENERGIES'
|
||||
write(*,'(A60)') '-------------------------------------------------'
|
||||
do iEns=1,nEns
|
||||
write(*,'(A40,I2,A2,F16.10,A3)') ' Correlation energy state ',iEns,': ',sum(Ec(:,iEns)),' au'
|
||||
end do
|
||||
write(*,'(A60)') '-------------------------------------------------'
|
||||
write(*,*)
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Auxiliary energies
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
write(*,'(A60)') '-------------------------------------------------'
|
||||
write(*,'(A60)') ' AUXILIARY KS ENERGIES'
|
||||
write(*,'(A60)') '-------------------------------------------------'
|
||||
do iEns=1,nEns
|
||||
write(*,'(A40,I2,A2,F16.10,A3)') 'Auxiliary KS energy state ',iEns,': ',sum(Eaux(:,iEns)),' au'
|
||||
end do
|
||||
write(*,'(A60)') '-------------------------------------------------'
|
||||
write(*,*)
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Compute derivative discontinuities
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
write(*,'(A60)') '-------------------------------------------------'
|
||||
write(*,'(A60)') ' ENSEMBLE DERIVATIVE CONTRIBUTIONS'
|
||||
write(*,'(A60)') '-------------------------------------------------'
|
||||
do iEns=1,nEns
|
||||
write(*,*)
|
||||
write(*,'(A40,I2,A2,F16.10,A3)') ' x ensemble derivative state ',iEns,': ',sum(ExDD(:,iEns)), ' au'
|
||||
write(*,'(A40,I2,A2,F16.10,A3)') ' c ensemble derivative state ',iEns,': ',sum(EcDD(:,iEns)), ' au'
|
||||
write(*,'(A40,I2,A2,F16.10,A3)') ' xc ensemble derivative state ',iEns,': ',sum(ExcDD(:,iEns)),' au'
|
||||
end do
|
||||
write(*,'(A60)') '-------------------------------------------------'
|
||||
write(*,*)
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Total and Excitation energies
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
write(*,'(A60)') '-------------------------------------------------'
|
||||
write(*,'(A60)') ' EXCITATION ENERGIES FROM AUXILIARY ENERGIES '
|
||||
write(*,'(A60)') '-------------------------------------------------'
|
||||
|
||||
do iEns=2,nEns
|
||||
write(*,'(A40,I2,A2,F16.10,A3)') ' Excitation energy 1 ->',iEns,': ',Omaux(iEns)+OmxcDD(iEns),' au'
|
||||
write(*,*)
|
||||
write(*,'(A44, F16.10,A3)') ' auxiliary energy contribution : ',Omaux(iEns), ' au'
|
||||
write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',OmxDD(iEns), ' au'
|
||||
write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',OmcDD(iEns), ' au'
|
||||
write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',OmxcDD(iEns),' au'
|
||||
write(*,*)
|
||||
end do
|
||||
write(*,'(A60)') '-------------------------------------------------'
|
||||
write(*,*)
|
||||
|
||||
do iEns=2,nEns
|
||||
write(*,'(A40,I2,A2,F16.10,A3)') ' Excitation energy 1 ->',iEns,': ',(Omaux(iEns)+OmxcDD(iEns))*HaToeV,' eV'
|
||||
write(*,*)
|
||||
write(*,'(A44, F16.10,A3)') ' auxiliary energy contribution : ',Omaux(iEns)*HaToeV, ' eV'
|
||||
write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',OmxDD(iEns)*HaToeV, ' eV'
|
||||
write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',OmcDD(iEns)*HaToeV, ' eV'
|
||||
write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',OmxcDD(iEns)*HaToeV,' eV'
|
||||
write(*,*)
|
||||
end do
|
||||
write(*,'(A60)') '-------------------------------------------------'
|
||||
write(*,*)
|
||||
|
||||
write(*,'(A60)') '-------------------------------------------------'
|
||||
write(*,'(A60)') ' EXCITATION ENERGIES FROM INDIVIDUAL ENERGIES '
|
||||
write(*,'(A60)') '-------------------------------------------------'
|
||||
do iEns=1,nEns
|
||||
write(*,'(A40,I2,A2,F16.10,A3)') ' Individual energy state ',iEns,': ',E(iEns) + ENuc,' au'
|
||||
end do
|
||||
write(*,'(A60)') '-------------------------------------------------'
|
||||
|
||||
do iEns=2,nEns
|
||||
write(*,'(A40,I2,A2,F16.10,A3)') ' Excitation energy 1 ->',iEns,': ',Om(iEns), ' au'
|
||||
write(*,*)
|
||||
write(*,'(A44, F16.10,A3)') ' x energy contribution : ',Omx(iEns), ' au'
|
||||
write(*,'(A44, F16.10,A3)') ' c energy contribution : ',Omc(iEns), ' au'
|
||||
write(*,'(A44, F16.10,A3)') ' xc energy contribution : ',Omxc(iEns), ' au'
|
||||
write(*,*)
|
||||
write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',OmxDD(iEns), ' au'
|
||||
write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',OmcDD(iEns), ' au'
|
||||
write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',OmxcDD(iEns),' au'
|
||||
write(*,*)
|
||||
end do
|
||||
write(*,'(A60)') '-------------------------------------------------'
|
||||
|
||||
do iEns=2,nEns
|
||||
write(*,'(A40,I2,A2,F16.10,A3)') ' Excitation energy 1 ->',iEns,': ',Om(iEns)*HaToeV, ' eV'
|
||||
write(*,*)
|
||||
write(*,'(A44, F16.10,A3)') ' x energy contribution : ',Omx(iEns)*HaToeV, ' eV'
|
||||
write(*,'(A44, F16.10,A3)') ' c energy contribution : ',Omc(iEns)*HaToeV, ' eV'
|
||||
write(*,'(A44, F16.10,A3)') ' xc energy contribution : ',Omxc(iEns)*HaToeV, ' eV'
|
||||
write(*,*)
|
||||
write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',OmxDD(iEns)*HaToeV, ' eV'
|
||||
write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',OmcDD(iEns)*HaToeV, ' eV'
|
||||
write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',OmxcDD(iEns)*HaToeV,' eV'
|
||||
write(*,*)
|
||||
end do
|
||||
write(*,'(A60)') '-------------------------------------------------'
|
||||
write(*,*)
|
||||
|
||||
end subroutine print_unrestricted_individual_energy
|
||||
|
|
@ -75,7 +75,7 @@ subroutine restricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered,n
|
|||
end do
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Individua Hartree energy
|
||||
! Individual Hartree energy
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
do iEns=1,nEns
|
||||
|
|
@ -89,8 +89,8 @@ subroutine restricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered,n
|
|||
!------------------------------------------------------------------------
|
||||
|
||||
do iEns=1,nEns
|
||||
call exchange_individual_energy(x_rung,x_DFA,LDA_centered,nEns,wEns(:),nGrid,weight(:),nBas,ERI(:,:,:,:), &
|
||||
Pw(:,:),P(:,:,iEns),rhow(:),drhow(:,:),rho(:,iEns),drho(:,:,iEns),Ex(iEns))
|
||||
call exchange_individual_energy(x_rung,x_DFA,LDA_centered,nEns,wEns(:),nGrid,weight(:),nBas,ERI(:,:,:,:), &
|
||||
Pw(:,:),P(:,:,iEns),rhow(:),drhow(:,:),rho(:,iEns),drho(:,:,iEns),Ex(iEns))
|
||||
end do
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
|
|
|
|||
52
src/eDFT/unrestricted_auxiliary_energy.f90
Normal file
52
src/eDFT/unrestricted_auxiliary_energy.f90
Normal file
|
|
@ -0,0 +1,52 @@
|
|||
subroutine unrestricted_auxiliary_energy(nBas,nEns,nO,eps,Eaux)
|
||||
|
||||
! Compute the auxiliary KS energies
|
||||
|
||||
implicit none
|
||||
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nEns
|
||||
integer,intent(in) :: nO(nspin)
|
||||
double precision,intent(in) :: eps(nBas,nspin)
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: iEns,ispin
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: Eaux(nspin,nEns)
|
||||
|
||||
! N-electron ground state
|
||||
|
||||
iEns = 1
|
||||
do ispin=1,nspin
|
||||
Eaux(ispin,iEns) = sum(eps(1:nO(ispin),ispin))
|
||||
end do
|
||||
|
||||
! N-1-electron ground state
|
||||
|
||||
iEns = 2
|
||||
|
||||
Eaux(1,iEns) = sum(eps(1:nO(1),1))
|
||||
|
||||
if(nO(2) > 1) then
|
||||
Eaux(2,iEns) = sum(eps(1:nO(2)-1,2))
|
||||
else
|
||||
Eaux(2,iEns) = 0d0
|
||||
end if
|
||||
|
||||
|
||||
! N+1 ground state
|
||||
|
||||
iEns = 3
|
||||
|
||||
Eaux(1,iEns) = sum(eps(1:nO(1)+1,1))
|
||||
Eaux(2,iEns) = sum(eps(1:nO(2),2))
|
||||
|
||||
|
||||
end subroutine unrestricted_auxiliary_energy
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
subroutine correlation_derivative_discontinuity(rung,DFA,nEns,wEns,nGrid,weight,rhow,drhow,Ec)
|
||||
subroutine unrestricted_correlation_derivative_discontinuity(rung,DFA,nEns,wEns,nGrid,weight,rhow,drhow,Ec)
|
||||
|
||||
! Compute the correlation part of the derivative discontinuity
|
||||
|
||||
|
|
@ -36,7 +36,7 @@ subroutine correlation_derivative_discontinuity(rung,DFA,nEns,wEns,nGrid,weight,
|
|||
|
||||
case(1)
|
||||
|
||||
call lda_correlation_derivative_discontinuity(DFA,nEns,wEns(:),nGrid,weight(:),rhow(:,:),Ec(:,:))
|
||||
call unrestricted_lda_correlation_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow,Ec)
|
||||
|
||||
! GGA functionals
|
||||
|
||||
|
|
@ -62,4 +62,4 @@ subroutine correlation_derivative_discontinuity(rung,DFA,nEns,wEns,nGrid,weight,
|
|||
|
||||
end select
|
||||
|
||||
end subroutine correlation_derivative_discontinuity
|
||||
end subroutine unrestricted_correlation_derivative_discontinuity
|
||||
|
|
@ -1,6 +1,6 @@
|
|||
subroutine correlation_energy(rung,DFA,nEns,wEns,nGrid,weight,rho,drho,Ec)
|
||||
subroutine unrestricted_correlation_energy(rung,DFA,nEns,wEns,nGrid,weight,rho,drho,Ec)
|
||||
|
||||
! Compute the correlation energy
|
||||
! Compute the unrestricted version of the correlation energy
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
|
@ -14,7 +14,7 @@ subroutine correlation_energy(rung,DFA,nEns,wEns,nGrid,weight,rho,drho,Ec)
|
|||
integer,intent(in) :: nGrid
|
||||
double precision,intent(in) :: weight(nGrid)
|
||||
double precision,intent(in) :: rho(nGrid,nspin)
|
||||
double precision,intent(in) :: drho(3,nGrid,nspin)
|
||||
double precision,intent(in) :: drho(ncart,nGrid,nspin)
|
||||
|
||||
! Local variables
|
||||
|
||||
|
|
@ -38,13 +38,13 @@ subroutine correlation_energy(rung,DFA,nEns,wEns,nGrid,weight,rho,drho,Ec)
|
|||
|
||||
case(1)
|
||||
|
||||
call lda_correlation_energy(DFA,nEns,wEns(:),nGrid,weight(:),rho(:,:),Ec(:))
|
||||
call unrestricted_lda_correlation_energy(DFA,nEns,wEns(:),nGrid,weight(:),rho(:,:),Ec(:))
|
||||
|
||||
! GGA functionals
|
||||
|
||||
case(2)
|
||||
|
||||
call gga_correlation_energy(DFA,nEns,wEns(:),nGrid,weight(:),rho(:,:),drho(:,:,:),Ec(:))
|
||||
call unrestricted_gga_correlation_energy(DFA,nEns,wEns(:),nGrid,weight(:),rho(:,:),drho(:,:,:),Ec(:))
|
||||
|
||||
! Hybrid functionals
|
||||
|
||||
|
|
@ -52,8 +52,8 @@ subroutine correlation_energy(rung,DFA,nEns,wEns,nGrid,weight,rho,drho,Ec)
|
|||
|
||||
aC = 0.81d0
|
||||
|
||||
call lda_correlation_energy(DFA,nEns,wEns(:),nGrid,weight(:),rho(:,:),EcLDA(:))
|
||||
call gga_correlation_energy(DFA,nEns,wEns(:),nGrid,weight(:),rho(:,:),drho(:,:,:),EcGGA(:))
|
||||
call unrestricted_lda_correlation_energy(DFA,nEns,wEns(:),nGrid,weight(:),rho(:,:),EcLDA(:))
|
||||
call unrestricted_gga_correlation_energy(DFA,nEns,wEns(:),nGrid,weight(:),rho(:,:),drho(:,:,:),EcGGA(:))
|
||||
|
||||
Ec(:) = EcLDA(:) + aC*(EcGGA(:) - EcLDA(:))
|
||||
|
||||
|
|
@ -65,4 +65,4 @@ subroutine correlation_energy(rung,DFA,nEns,wEns,nGrid,weight,rho,drho,Ec)
|
|||
|
||||
end select
|
||||
|
||||
end subroutine correlation_energy
|
||||
end subroutine unrestricted_correlation_energy
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
subroutine correlation_individual_energy(rung,DFA,nEns,wEns,nGrid,weight,rhow,drhow,rho,drho,Ec)
|
||||
subroutine unrestricted_correlation_individual_energy(rung,DFA,LDA_centered,nEns,wEns,nGrid,weight,rhow,drhow,rho,drho,Ec)
|
||||
|
||||
! Compute the correlation energy of individual states
|
||||
|
||||
|
|
@ -9,6 +9,7 @@ subroutine correlation_individual_energy(rung,DFA,nEns,wEns,nGrid,weight,rhow,dr
|
|||
|
||||
integer,intent(in) :: rung
|
||||
character(len=12),intent(in) :: DFA
|
||||
logical,intent(in) :: LDA_centered
|
||||
integer,intent(in) :: nEns
|
||||
double precision,intent(in) :: wEns(nEns)
|
||||
integer,intent(in) :: nGrid
|
||||
|
|
@ -40,7 +41,7 @@ subroutine correlation_individual_energy(rung,DFA,nEns,wEns,nGrid,weight,rhow,dr
|
|||
|
||||
case(1)
|
||||
|
||||
call lda_correlation_individual_energy(DFA,nEns,wEns(:),nGrid,weight(:),rhow(:,:),rho(:,:),Ec(:))
|
||||
call unrestricted_lda_correlation_individual_energy(DFA,LDA_centered,nEns,wEns,nGrid,weight,rhow,rho,Ec)
|
||||
|
||||
! GGA functionals
|
||||
|
||||
|
|
@ -66,4 +67,4 @@ subroutine correlation_individual_energy(rung,DFA,nEns,wEns,nGrid,weight,rhow,dr
|
|||
|
||||
end select
|
||||
|
||||
end subroutine correlation_individual_energy
|
||||
end subroutine unrestricted_correlation_individual_energy
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
subroutine correlation_potential(rung,DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
|
||||
subroutine unrestricted_correlation_potential(rung,DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
|
||||
|
||||
! Compute the correlation potential
|
||||
|
||||
|
|
@ -35,41 +35,41 @@ subroutine correlation_potential(rung,DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho
|
|||
|
||||
! Hartree calculation
|
||||
|
||||
case(0)
|
||||
case(0)
|
||||
|
||||
Fc(:,:,:) = 0d0
|
||||
|
||||
! LDA functionals
|
||||
|
||||
case(1)
|
||||
case(1)
|
||||
|
||||
call lda_correlation_potential(DFA,nEns,wEns(:),nGrid,weight(:),nBas,AO(:,:),rho(:,:),Fc(:,:,:))
|
||||
call unrestricted_lda_correlation_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,rho,Fc)
|
||||
|
||||
! GGA functionals
|
||||
|
||||
case(2)
|
||||
case(2)
|
||||
|
||||
call gga_correlation_potential(DFA,nEns,wEns(:),nGrid,weight(:),nBas,AO(:,:),dAO(:,:,:),rho(:,:),drho(:,:,:),Fc(:,:,:))
|
||||
call unrestricted_gga_correlation_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
|
||||
|
||||
! Hybrid functionals
|
||||
|
||||
case(4)
|
||||
case(4)
|
||||
|
||||
allocate(FcLDA(nBas,nBas,nspin),FcGGA(nBas,nBas,nspin))
|
||||
|
||||
aC = 0.81d0
|
||||
|
||||
call lda_correlation_potential(DFA,nEns,wEns(:),nGrid,weight(:),nBas,AO(:,:),rho(:,:),FcLDA(:,:,:))
|
||||
call gga_correlation_potential(DFA,nEns,wEns(:),nGrid,weight(:),nBas,AO(:,:),dAO(:,:,:),rho(:,:),drho(:,:,:),FcGGA(:,:,:))
|
||||
call unrestricted_lda_correlation_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,rho,FcLDA)
|
||||
call unrestricted_gga_correlation_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,FcGGA)
|
||||
|
||||
Fc(:,:,:) = FcLDA(:,:,:) + aC*(FcGGA(:,:,:) - FcLDA(:,:,:))
|
||||
Fc(:,:,:) = FcLDA(:,:,:) + aC*(FcGGA(:,:,:) - FcLDA(:,:,:))
|
||||
|
||||
! Hartree-Fock calculation
|
||||
|
||||
case(666)
|
||||
case(666)
|
||||
|
||||
Fc(:,:,:) = 0d0
|
||||
|
||||
end select
|
||||
|
||||
end subroutine correlation_potential
|
||||
end subroutine unrestricted_correlation_potential
|
||||
|
|
@ -1,6 +1,6 @@
|
|||
subroutine gga_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ec)
|
||||
subroutine unrestricted_gga_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ec)
|
||||
|
||||
! Compute GGA correlation energy
|
||||
! Compute unrstricted GGA correlation energy
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
|
@ -39,4 +39,4 @@ subroutine gga_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ec)
|
|||
|
||||
enddo
|
||||
|
||||
end subroutine gga_correlation_energy
|
||||
end subroutine unrestricted_gga_correlation_energy
|
||||
|
|
@ -1,6 +1,6 @@
|
|||
subroutine gga_correlation_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
|
||||
subroutine unrestricted_gga_correlation_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
|
||||
|
||||
! Compute GGA correlation potential
|
||||
! Compute unrestricted GGA correlation potential
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
|
@ -28,4 +28,4 @@ subroutine gga_correlation_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,
|
|||
|
||||
! Compute GGA correlation matrix in the AO basis
|
||||
|
||||
end subroutine gga_correlation_potential
|
||||
end subroutine unrestricted_gga_correlation_potential
|
||||
240
src/eDFT/unrestricted_individual_energy.f90
Normal file
240
src/eDFT/unrestricted_individual_energy.f90
Normal file
|
|
@ -0,0 +1,240 @@
|
|||
subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wEns,nGrid,weight,nBas,AO,dAO, &
|
||||
nO,nV,T,V,ERI,ENuc,eps,Pw,rhow,drhow,J,Fx,FxHF,Fc,P,rho,drho,Ew,E,Om)
|
||||
|
||||
! Compute unrestricted individual energies as well as excitation energies
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: x_rung,c_rung
|
||||
character(len=12),intent(in) :: x_DFA,c_DFA
|
||||
logical,intent(in) :: LDA_centered
|
||||
integer,intent(in) :: nEns
|
||||
double precision,intent(in) :: wEns(nEns)
|
||||
integer,intent(in) :: nGrid
|
||||
double precision,intent(in) :: weight(nGrid)
|
||||
integer,intent(in) :: nBas
|
||||
double precision,intent(in) :: AO(nBas,nGrid)
|
||||
double precision,intent(in) :: dAO(ncart,nBas,nGrid)
|
||||
|
||||
integer,intent(in) :: nO(nspin),nV(nspin)
|
||||
double precision,intent(in) :: T(nBas,nBas)
|
||||
double precision,intent(in) :: V(nBas,nBas)
|
||||
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: ENuc
|
||||
|
||||
double precision,intent(in) :: eps(nBas,nspin) !!!!!
|
||||
double precision,intent(in) :: Pw(nBas,nBas,nspin) !!!!!
|
||||
double precision,intent(in) :: rhow(nGrid,nspin)
|
||||
double precision,intent(in) :: drhow(ncart,nGrid,nspin)
|
||||
|
||||
double precision,intent(in) :: P(nBas,nBas,nspin,nEns)
|
||||
double precision,intent(in) :: rho(nGrid,nspin,nEns)
|
||||
double precision,intent(in) :: drho(ncart,nGrid,nspin,nEns)
|
||||
|
||||
double precision,intent(in) :: J(nBas,nBas,nspin)
|
||||
double precision,intent(in) :: Fx(nBas,nBas,nspin)
|
||||
double precision,intent(in) :: FxHF(nBas,nBas,nspin)
|
||||
double precision,intent(in) :: Fc(nBas,nBas,nspin)
|
||||
double precision :: Ew
|
||||
|
||||
|
||||
! Local variables
|
||||
|
||||
double precision :: ET(nspin,nEns)
|
||||
double precision :: EV(nspin,nEns)
|
||||
double precision :: EJ(nsp,nEns)
|
||||
double precision :: Ex(nspin,nEns)
|
||||
double precision :: Ec(nsp,nEns)
|
||||
double precision :: Exc(nEns) !!!!!
|
||||
double precision :: Eaux(nspin,nEns) !!!!!
|
||||
|
||||
double precision :: ExDD(nspin,nEns) !!!!!
|
||||
double precision :: EcDD(nsp,nEns)
|
||||
double precision :: ExcDD(nspin,nEns) !!!!!
|
||||
|
||||
double precision :: Omx(nEns), Omc(nEns), Omxc(nEns) !!!!!
|
||||
double precision :: Omaux(nEns) !!!!!
|
||||
double precision :: OmxDD(nEns),OmcDD(nEns),OmxcDD(nEns) !!!!!
|
||||
|
||||
double precision,external :: trace_matrix
|
||||
|
||||
integer :: ispin,iEns
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: E(nEns)
|
||||
double precision,intent(out) :: Om(nEns)
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Kinetic energy
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
do ispin=1,nspin
|
||||
do iEns=1,nEns
|
||||
ET(ispin,iEns) = trace_matrix(nBas,matmul(P(:,:,ispin,iEns),T(:,:)))
|
||||
end do
|
||||
end do
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Potential energy
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
do iEns=1,nEns
|
||||
do ispin=1,nspin
|
||||
EV(ispin,iEns) = trace_matrix(nBas,matmul(P(:,:,ispin,iEns),V(:,:)))
|
||||
end do
|
||||
end do
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Individual Hartree energy
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
do iEns=1,nEns
|
||||
|
||||
do ispin=1,nspin
|
||||
call hartree_coulomb(nBas,Pw(:,:,ispin),ERI,J(:,:,ispin))
|
||||
end do
|
||||
|
||||
EJ(1,iEns) = trace_matrix(nBas,matmul(P(:,:,1,iEns),J(:,:,1))) &
|
||||
- 0.5d0*trace_matrix(nBas,matmul(Pw(:,:,1),J(:,:,1)))
|
||||
|
||||
EJ(2,iEns) = 2.0d0*trace_matrix(nBas,matmul(P(:,:,1,iEns),J(:,:,2))) &
|
||||
- 0.5d0*trace_matrix(nBas,matmul(Pw(:,:,1),J(:,:,2))) &
|
||||
- 0.5d0*trace_matrix(nBas,matmul(Pw(:,:,2),J(:,:,1)))
|
||||
|
||||
EJ(3,iEns) = trace_matrix(nBas,matmul(P(:,:,2,iEns),J(:,:,2))) &
|
||||
- 0.5d0*trace_matrix(nBas,matmul(Pw(:,:,2),J(:,:,2)))
|
||||
|
||||
end do
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Individual exchange energy
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
do iEns=1,nEns
|
||||
do ispin=1,nspin
|
||||
call exchange_individual_energy(x_rung,x_DFA,LDA_centered,nEns,wEns,nGrid,weight,nBas,ERI, &
|
||||
Pw(:,:,ispin),P(:,:,ispin,iEns),rhow(:,ispin),drhow(:,:,ispin), &
|
||||
rho(:,ispin,iEns),drho(:,:,ispin,iEns),Ex(ispin,iEns))
|
||||
end do
|
||||
end do
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Individual correlation energy
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
do iEns=1,nEns
|
||||
call unrestricted_correlation_individual_energy(c_rung,c_DFA,LDA_centered,nEns,wEns,nGrid,weight, &
|
||||
rhow,drhow,rho(:,:,iEns),drho(:,:,:,iEns),Ec(:,iEns))
|
||||
end do
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Compute auxiliary energies
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
call unrestricted_auxiliary_energy(nBas,nEns,nO(:),eps(:,:),Eaux(:,:))
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Compute derivative discontinuities
|
||||
!------------------------------------------------------------------------
|
||||
do iEns=1,nEns
|
||||
do ispin=1,nspin
|
||||
|
||||
call exchange_derivative_discontinuity(x_rung,x_DFA,nEns,wEns(:),nGrid,weight(:), &
|
||||
rhow(:,ispin),drhow(:,:,ispin),ExDD(ispin,iEns))
|
||||
|
||||
call restricted_correlation_derivative_discontinuity(c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:), &
|
||||
rhow(:,ispin),drhow(:,:,ispin),EcDD(:,iEns))
|
||||
! EcDD(ispin,:) = 0.d0 !!!!!!!!!
|
||||
ExcDD(ispin,iEns) = ExDD(ispin,iEns) +sum(EcDD(:,iEns))
|
||||
end do
|
||||
end do
|
||||
|
||||
|
||||
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
|
||||
|
||||
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Exchange energy
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
! do iEns=1,nEns
|
||||
! do ispin=1,nspin
|
||||
|
||||
! call exchange_potential(x_rung,x_DFA,nEns,wEns(:),nGrid,weight(:),nBas,P(:,:,ispin,iEns),ERI(:,:,:,:), &
|
||||
! AO(:,:),dAO(:,:,:),rho(:,ispin,iEns),drho(:,:,ispin,iEns),Fx(:,:,ispin),FxHF(:,:,ispin))
|
||||
! call exchange_energy(x_rung,x_DFA,nEns,wEns(:),nGrid,weight(:),nBas,P(:,:,ispin,iEns),FxHF(:,:,ispin), &
|
||||
! rho(:,ispin,iEns),drho(:,:,ispin,iEns),Ex(ispin,iEns))
|
||||
|
||||
! end do
|
||||
! end do
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Correlation energy
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
! do iEns=1,nEns
|
||||
|
||||
! call correlation_individual_energy(c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:),rhow(:,:),drhow(:,:,:), &
|
||||
! rho(:,:,iEns),drho(:,:,:,iEns),Ec(:,iEns))
|
||||
|
||||
! end do
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Compute derivative discontinuities
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
! call correlation_derivative_discontinuity(c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:),rhow(:,:),drhow(:,:,:),EcDD(:,:))
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Total energy
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
! do iEns=1,nEns
|
||||
! E(iEns) = ENuc + sum(ET(:,iEns)) + sum(EV(:,iEns)) + sum(EJ(:,iEns)) &
|
||||
! + sum(Ex(:,iEns)) + sum(Ec(:,iEns)) + sum(EcDD(:,iEns))
|
||||
! end do
|
||||
|
||||
do iEns=1,nEns
|
||||
Exc(iEns) = sum(Ex(:,iEns)) + sum(Ec(:,iEns))
|
||||
E(iEns) =sum( ET(:,iEns)) + sum( EV(:,iEns)) + sum(EJ(:,iEns)) &
|
||||
+ sum(Ex(:,iEns)) + sum(Ec(:,iEns)) + sum(ExcDD(:,iEns))
|
||||
end do
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Excitation energies
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
do iEns=1,nEns
|
||||
Om(iEns) = E(iEns) - E(1)
|
||||
|
||||
Omx(iEns) = sum(Ex(:,iEns)) -sum(Ex(:,1))
|
||||
Omc(iEns) = sum(Ec(:,iEns)) -sum(Ec(:,1))
|
||||
Omxc(iEns) = Exc(iEns) - Exc(1)
|
||||
|
||||
Omaux(iEns) = sum(Eaux(:,iEns)) -sum(Eaux(:,1))
|
||||
|
||||
OmxDD(iEns) = sum(ExDD(:,iEns)) - sum(ExDD(:,1))
|
||||
OmcDD(iEns) = sum(EcDD(:,iEns)) - sum(EcDD(:,1))
|
||||
OmxcDD(iEns) = sum(ExcDD(:,iEns)) - sum(ExcDD(:,1))
|
||||
|
||||
|
||||
end do
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Dump results
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
call print_unrestricted_individual_energy(nEns,ENuc,Ew,ET(:,:),EV(:,:),EJ(:,:),Ex(:,:),Ec(:,:),Exc(:), &
|
||||
Eaux(:,:),ExDD(:,:),EcDD(:,:),ExcDD(:,:),E(:), &
|
||||
Om(:),Omx(:),Omc(:),Omxc(:),Omaux(:),OmxDD(:),OmcDD(:),OmxcDD(:))
|
||||
|
||||
end subroutine unrestricted_individual_energy
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
subroutine lda_correlation_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow,Ec)
|
||||
subroutine unrestricted_lda_correlation_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow,Ec)
|
||||
|
||||
! Compute the correlation LDA part of the derivative discontinuity
|
||||
|
||||
|
|
@ -28,22 +28,16 @@ subroutine lda_correlation_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,r
|
|||
|
||||
! Wigner's LDA correlation functional: Wigner, Trans. Faraday Soc. 34 (1938) 678
|
||||
|
||||
case ('W38')
|
||||
case ('RW38')
|
||||
|
||||
Ec(:,:) = 0d0
|
||||
|
||||
! Vosko, Wilk and Nusair's functional V: Can. J. Phys. 58 (1980) 1200
|
||||
|
||||
case ('VWN5')
|
||||
case ('RVWN5')
|
||||
|
||||
Ec(:,:) = 0d0
|
||||
|
||||
! Loos-Fromager weight-dependent correlation functional: Loos and Fromager (in preparation)
|
||||
|
||||
case ('MFL20')
|
||||
|
||||
call MFL20_lda_correlation_derivative_discontinuity(nEns,wEns,nGrid,weight(:),rhow(:,:),Ec(:,:))
|
||||
|
||||
case default
|
||||
|
||||
call print_warning('!!! LDA correlation functional not available !!!')
|
||||
|
|
@ -51,4 +45,4 @@ subroutine lda_correlation_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,r
|
|||
|
||||
end select
|
||||
|
||||
end subroutine lda_correlation_derivative_discontinuity
|
||||
end subroutine unrestricted_lda_correlation_derivative_discontinuity
|
||||
|
|
@ -1,6 +1,6 @@
|
|||
subroutine lda_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,Ec)
|
||||
subroutine unrestricted_lda_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,Ec)
|
||||
|
||||
! Select LDA correlation functional
|
||||
! Select the unrestrited version of the LDA correlation functional
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
|
@ -28,21 +28,21 @@ subroutine lda_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,Ec)
|
|||
|
||||
Ec(:) = 0d0
|
||||
|
||||
case ('W38')
|
||||
case ('UW38')
|
||||
|
||||
call W38_lda_correlation_energy(nGrid,weight(:),rho(:,:),Ec(:))
|
||||
call UW38_lda_correlation_energy(nGrid,weight,rho,Ec)
|
||||
|
||||
! Vosko, Wilk and Nusair's functional V: Can. J. Phys. 58 (1980) 1200
|
||||
|
||||
case ('VWN5')
|
||||
case ('UVWN5')
|
||||
|
||||
call VWN5_lda_correlation_energy(nGrid,weight(:),rho(:,:),Ec(:))
|
||||
call UVWN5_lda_correlation_energy(nGrid,weight,rho,Ec)
|
||||
|
||||
! Chachiyo's LDA correlation functional: Chachiyo, JCP 145 (2016) 021101
|
||||
|
||||
case ('C16')
|
||||
case ('UC16')
|
||||
|
||||
call C16_lda_correlation_energy(nGrid,weight(:),rho(:,:),Ec(:))
|
||||
call UC16_lda_correlation_energy(nGrid,weight,rho,Ec)
|
||||
|
||||
case default
|
||||
|
||||
|
|
@ -51,4 +51,4 @@ subroutine lda_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,Ec)
|
|||
|
||||
end select
|
||||
|
||||
end subroutine lda_correlation_energy
|
||||
end subroutine unrestricted_lda_correlation_energy
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
subroutine lda_correlation_individual_energy(DFA,nEns,wEns,nGrid,weight,rhow,rho,Ec)
|
||||
subroutine unrestricted_lda_correlation_individual_energy(DFA,LDA_centered,nEns,wEns,nGrid,weight,rhow,rho,Ec)
|
||||
|
||||
! Compute LDA correlation energy for individual states
|
||||
|
||||
|
|
@ -7,6 +7,7 @@ subroutine lda_correlation_individual_energy(DFA,nEns,wEns,nGrid,weight,rhow,rho
|
|||
|
||||
! Input variables
|
||||
|
||||
logical,intent(in) :: LDA_centered
|
||||
character(len=12),intent(in) :: DFA
|
||||
integer,intent(in) :: nEns
|
||||
double precision,intent(in) :: wEns(nEns)
|
||||
|
|
@ -23,23 +24,11 @@ subroutine lda_correlation_individual_energy(DFA,nEns,wEns,nGrid,weight,rhow,rho
|
|||
|
||||
select case (DFA)
|
||||
|
||||
! Wigner's LDA correlation functional: Wigner, Trans. Faraday Soc. 34 (1938) 678
|
||||
|
||||
case ('W38')
|
||||
|
||||
call W38_lda_correlation_individual_energy(nGrid,weight(:),rhow(:,:),rho(:,:),Ec(:))
|
||||
|
||||
! Vosko, Wilk and Nusair's functional V: Can. J. Phys. 58 (1980) 1200
|
||||
|
||||
case ('VWN5')
|
||||
case ('UVWN5')
|
||||
|
||||
call VWN5_lda_correlation_individual_energy(nGrid,weight(:),rhow(:,:),rho(:,:),Ec(:))
|
||||
|
||||
! Loos-Fromager weight-dependent correlation functional: Loos and Fromager (in preparation)
|
||||
|
||||
case ('MFL20')
|
||||
|
||||
call MFL20_lda_correlation_individual_energy(nEns,wEns,nGrid,weight(:),rhow(:,:),rho(:,:),Ec(:))
|
||||
call UVWN5_lda_correlation_individual_energy(nGrid,weight,rhow,rho,Ec)
|
||||
|
||||
case default
|
||||
|
||||
|
|
@ -48,4 +37,4 @@ subroutine lda_correlation_individual_energy(DFA,nEns,wEns,nGrid,weight,rhow,rho
|
|||
|
||||
end select
|
||||
|
||||
end subroutine lda_correlation_individual_energy
|
||||
end subroutine unrestricted_lda_correlation_individual_energy
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
subroutine lda_correlation_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,rho,Fc)
|
||||
subroutine unrestricted_lda_correlation_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,rho,Fc)
|
||||
|
||||
! Select LDA correlation potential
|
||||
|
||||
|
|
@ -32,21 +32,21 @@ include 'parameters.h'
|
|||
|
||||
! Wigner's LDA correlation functional: Wigner, Trans. Faraday Soc. 34 (1938) 678
|
||||
|
||||
case ('W38')
|
||||
case ('UW38')
|
||||
|
||||
call W38_lda_correlation_potential(nGrid,weight(:),nBas,AO(:,:),rho(:,:),Fc(:,:,:))
|
||||
call UW38_lda_correlation_potential(nGrid,weight(:),nBas,AO(:,:),rho(:,:),Fc(:,:,:))
|
||||
|
||||
! Vosko, Wilk and Nusair's functional V: Can. J. Phys. 58 (1980) 1200
|
||||
|
||||
case ('VWN5')
|
||||
case ('UVWN5')
|
||||
|
||||
call VWN5_lda_correlation_potential(nGrid,weight(:),nBas,AO(:,:),rho(:,:),Fc(:,:,:))
|
||||
call UVWN5_lda_correlation_potential(nGrid,weight(:),nBas,AO(:,:),rho(:,:),Fc(:,:,:))
|
||||
|
||||
! Chachiyo's LDA correlation functional: Chachiyo, JCP 145 (2016) 021101
|
||||
|
||||
case ('C16')
|
||||
case ('UC16')
|
||||
|
||||
call C16_lda_correlation_potential(nGrid,weight(:),nBas,AO(:,:),rho(:,:),Fc(:,:,:))
|
||||
call UC16_lda_correlation_potential(nGrid,weight(:),nBas,AO(:,:),rho(:,:),Fc(:,:,:))
|
||||
|
||||
case default
|
||||
|
||||
|
|
@ -55,4 +55,4 @@ include 'parameters.h'
|
|||
|
||||
end select
|
||||
|
||||
end subroutine lda_correlation_potential
|
||||
end subroutine unrestricted_lda_correlation_potential
|
||||
Loading…
Reference in New Issue
Block a user