mirror of
https://github.com/pfloos/quack
synced 2024-12-23 04:43:42 +01:00
starting modifying code for clotilde
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@ -1,3 +1,5 @@
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# Restricted or unrestricted KS calculation
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RKS
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# exchange rung: Hartree = 0, LDA = 1 (S51), GGA = 2(G96,B88), hybrid = 4, Hartree-Fock = 666
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# exchange rung: Hartree = 0, LDA = 1 (S51), GGA = 2(G96,B88), hybrid = 4, Hartree-Fock = 666
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1 S51
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1 S51
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# correlation rung: Hartree = 0, LDA = 1 (W38,VWN5,C16,LF19), GGA = 2(LYP), hybrid = 4(B3LYP), Hartree-Fock = 666
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# correlation rung: Hartree = 0, LDA = 1 (W38,VWN5,C16,LF19), GGA = 2(LYP), hybrid = 4(B3LYP), Hartree-Fock = 666
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@ -1,363 +0,0 @@
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subroutine Kohn_Sham(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,maxSCF,thresh,max_diis,guess_type, &
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nBas,AO,dAO,nO,nV,S,T,V,Hc,ERI,X,ENuc,Ew)
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! Perform unrestricted Kohn-Sham calculation for ensembles
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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) :: x_rung,c_rung
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character(len=12),intent(in) :: x_DFA,c_DFA
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integer,intent(in) :: nEns
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double precision,intent(in) :: wEns(nEns)
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integer,intent(in) :: nGrid
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double precision,intent(in) :: weight(nGrid)
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integer,intent(in) :: maxSCF,max_diis,guess_type
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double precision,intent(in) :: thresh
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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) :: dAO(ncart,nBas,nGrid)
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integer,intent(in) :: nO(nspin),nV(nspin)
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double precision,intent(in) :: S(nBas,nBas)
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double precision,intent(in) :: T(nBas,nBas)
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double precision,intent(in) :: V(nBas,nBas)
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double precision,intent(in) :: Hc(nBas,nBas)
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double precision,intent(in) :: X(nBas,nBas)
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: ENuc
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! Local variables
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integer :: xc_rung
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integer :: nSCF,nBasSq
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integer :: n_diis
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double precision :: conv
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double precision :: rcond(nspin)
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double precision :: ET(nspin)
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double precision :: EV(nspin)
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double precision :: EJ(nsp)
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double precision :: Ex(nspin)
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double precision :: Ec(nsp)
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double precision :: Ew
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double precision,allocatable :: eps(:,:)
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double precision,allocatable :: c(:,:,:)
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double precision,allocatable :: cp(:,:,:)
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double precision,allocatable :: J(:,:,:)
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double precision,allocatable :: F(:,:,:)
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double precision,allocatable :: Fp(:,:,:)
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double precision,allocatable :: Fx(:,:,:)
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double precision,allocatable :: FxHF(:,:,:)
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double precision,allocatable :: Fc(:,:,:)
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double precision,allocatable :: err(:,:,:)
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double precision,allocatable :: err_diis(:,:,:)
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double precision,allocatable :: F_diis(:,:,:)
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double precision,external :: trace_matrix
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double precision,external :: electron_number
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double precision,allocatable :: Pw(:,:,:)
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double precision,allocatable :: rhow(:,:)
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double precision,allocatable :: drhow(:,:,:)
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double precision :: nEl(nspin)
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double precision,allocatable :: P(:,:,:,:)
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double precision,allocatable :: rho(:,:,:)
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double precision,allocatable :: drho(:,:,:,:)
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double precision :: E(nEns)
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double precision :: Om(nEns)
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integer :: ispin,iEns
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! Hello world
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write(*,*)
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write(*,*)'************************************************'
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write(*,*)'* Unrestricted Kohn-Sham calculation *'
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write(*,*)'* *** for ensembles *** *'
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write(*,*)'************************************************'
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write(*,*)
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! Useful stuff
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nBasSq = nBas*nBas
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!------------------------------------------------------------------------
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! Rung of Jacob's ladder
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!------------------------------------------------------------------------
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! Select rung for exchange
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write(*,*)
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write(*,*) '*******************************************************************'
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write(*,*) '* Exchange rung *'
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write(*,*) '*******************************************************************'
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call select_rung(x_rung,x_DFA)
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! Select rung for correlation
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write(*,*)
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write(*,*) '*******************************************************************'
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write(*,*) '* Correlation rung *'
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write(*,*) '*******************************************************************'
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call select_rung(c_rung,c_DFA)
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! Overall rung
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xc_rung = max(x_rung,c_rung)
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! Memory allocation
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allocate(eps(nBas,nspin),c(nBas,nBas,nspin),cp(nBas,nBas,nspin), &
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J(nBas,nBas,nspin),F(nBas,nBas,nspin),Fp(nBas,nBas,nspin), &
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Fx(nBas,nBas,nspin),FxHF(nBas,nBas,nspin),Fc(nBas,nBas,nspin),err(nBas,nBas,nspin), &
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Pw(nBas,nBas,nspin),rhow(nGrid,nspin),drhow(ncart,nGrid,nspin), &
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err_diis(nBasSq,max_diis,nspin),F_diis(nBasSq,max_diis,nspin), &
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P(nBas,nBas,nspin,nEns),rho(nGrid,nspin,nEns),drho(ncart,nGrid,nspin,nEns))
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! Guess coefficients and eigenvalues
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if(guess_type == 1) then
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do ispin=1,nspin
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F(:,:,ispin) = Hc(:,:)
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end do
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else if(guess_type == 2) then
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do ispin=1,nspin
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call random_number(F(:,:,ispin))
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end do
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end if
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! Initialization
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nSCF = 0
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conv = 1d0
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nEl(:) = 0d0
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Ex(:) = 0d0
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Ec(:) = 0d0
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Fx(:,:,:) = 0d0
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FxHF(:,:,:) = 0d0
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Fc(:,:,:) = 0d0
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n_diis = 0
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F_diis(:,:,:) = 0d0
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err_diis(:,:,:) = 0d0
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!------------------------------------------------------------------------
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! Main SCF loop
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!------------------------------------------------------------------------
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write(*,*)
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write(*,*)'------------------------------------------------------------------------------------------'
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write(*,'(1X,A1,1X,A3,1X,A1,1X,A16,1X,A1,1X,A16,1X,A1,1X,A16,1X,A1,1X,A10,1X,A1,1X,A10,1X,A1,1X)') &
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'|','#','|','E(KS)','|','Ex(KS)','|','Ec(KS)','|','Conv','|','nEl','|'
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write(*,*)'------------------------------------------------------------------------------------------'
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do while(conv > thresh .and. nSCF < maxSCF)
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! Increment
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nSCF = nSCF + 1
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! Transform Fock matrix in orthogonal basis
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do ispin=1,nspin
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Fp(:,:,ispin) = matmul(transpose(X(:,:)),matmul(F(:,:,ispin),X(:,:)))
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end do
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! Diagonalize Fock matrix to get eigenvectors and eigenvalues
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cp(:,:,:) = Fp(:,:,:)
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do ispin=1,nspin
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call diagonalize_matrix(nBas,cp(:,:,ispin),eps(:,ispin))
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end do
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! Back-transform eigenvectors in non-orthogonal basis
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do ispin=1,nspin
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c(:,:,ispin) = matmul(X(:,:),cp(:,:,ispin))
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end do
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!------------------------------------------------------------------------
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! Compute density matrix
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!------------------------------------------------------------------------
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call density_matrix(nBas,nEns,nO(:),c(:,:,:),P(:,:,:,:))
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! Weight-dependent density matrix
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Pw(:,:,:) = 0d0
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do iEns=1,nEns
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Pw(:,:,:) = Pw(:,:,:) + wEns(iEns)*P(:,:,:,iEns)
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end do
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!------------------------------------------------------------------------
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! Compute one-electron density and its gradient if necessary
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!------------------------------------------------------------------------
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do ispin=1,nspin
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do iEns=1,nEns
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call density(nGrid,nBas,P(:,:,ispin,iEns),AO(:,:),rho(:,ispin,iEns))
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end do
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end do
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! Weight-dependent one-electron density
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rhow(:,:) = 0d0
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do iEns=1,nEns
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rhow(:,:) = rhow(:,:) + wEns(iEns)*rho(:,:,iEns)
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end do
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if(xc_rung > 1 .and. xc_rung /= 666) then
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! Ground state density
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do ispin=1,nspin
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do iEns=1,nEns
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! call gradient_density(nGrid,nBas,P(:,:,ispin,iEns),AO(:,:),dAO(:,:,:),drho(:,:,ispin,iEns))
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end do
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end do
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! Weight-dependent one-electron density
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drhow(:,:,:) = 0d0
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do iEns=1,nEns
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drhow(:,:,:) = drhow(:,:,:) + wEns(iEns)*drho(:,:,:,iEns)
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end do
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end if
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! Build Coulomb repulsion
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do ispin=1,nspin
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call hartree_coulomb(nBas,Pw(:,:,ispin),ERI(:,:,:,:),J(:,:,ispin))
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end do
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! Compute exchange potential
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do ispin=1,nspin
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call exchange_potential(x_rung,x_DFA,nEns,wEns(:),nGrid,weight(:),nBas,Pw(:,:,ispin),ERI(:,:,:,:), &
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AO(:,:),dAO(:,:,:),rhow(:,ispin),drhow(:,:,ispin),Fx(:,:,ispin),FxHF(:,:,ispin))
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end do
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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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! Build Fock operator
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do ispin=1,nspin
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F(:,:,ispin) = Hc(:,:) + J(:,:,ispin) + J(:,:,mod(ispin,2)+1) + Fx(:,:,ispin) + Fc(:,:,ispin)
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end do
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! Check convergence
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do ispin=1,nspin
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err(:,:,ispin) = matmul(F(:,:,ispin),matmul(Pw(:,:,ispin),S(:,:))) - matmul(matmul(S(:,:),Pw(:,:,ispin)),F(:,:,ispin))
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end do
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conv = maxval(abs(err(:,:,:)))
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! DIIS extrapolation
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n_diis = min(n_diis+1,max_diis)
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do ispin=1,nspin
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call DIIS_extrapolation(rcond(ispin),nBasSq,nBasSq,n_diis, &
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err_diis(:,:,ispin),F_diis(:,:,ispin),err(:,:,ispin),F(:,:,ispin))
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end do
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! Reset DIIS if required
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if(minval(rcond(:)) < 1d-15) n_diis = 0
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!------------------------------------------------------------------------
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! Compute KS energy
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!------------------------------------------------------------------------
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! Kinetic energy
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do ispin=1,nspin
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ET(ispin) = trace_matrix(nBas,matmul(Pw(:,:,ispin),T(:,:)))
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end do
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! Potential energy
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do ispin=1,nspin
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EV(ispin) = trace_matrix(nBas,matmul(Pw(:,:,ispin),V(:,:)))
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end do
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! Coulomb energy
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EJ(1) = 0.5d0*trace_matrix(nBas,matmul(Pw(:,:,1),J(:,:,1)))
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EJ(2) = trace_matrix(nBas,matmul(Pw(:,:,1),J(:,:,2)))
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EJ(3) = 0.5d0*trace_matrix(nBas,matmul(Pw(:,:,2),J(:,:,2)))
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! Exchange energy
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do ispin=1,nspin
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call exchange_energy(x_rung,x_DFA,nEns,wEns(:),nGrid,weight(:),nBas, &
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Pw(:,:,ispin),FxHF(:,:,ispin),rhow(:,ispin),drhow(:,:,ispin),Ex(ispin))
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end do
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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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! Total energy
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Ew = sum(ET(:)) + sum(EV(:)) + sum(EJ(:)) + sum(Ex(:)) + sum(Ec(:))
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! Check the grid accuracy by computing the number of electrons
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do ispin=1,nspin
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nEl(ispin) = electron_number(nGrid,weight(:),rhow(:,ispin))
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end do
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! Dump results
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write(*,'(1X,A1,1X,I3,1X,A1,1X,F16.10,1X,A1,1X,F16.10,1X,A1,1X,F16.10,1X,A1,1X,F10.6,1X,A1,1X,F10.6,1X,A1,1X)') &
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'|',nSCF,'|',Ew + ENuc,'|',sum(Ex(:)),'|',sum(Ec(:)),'|',conv,'|',sum(nEl(:)),'|'
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end do
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write(*,*)'------------------------------------------------------------------------------------------'
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!------------------------------------------------------------------------
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! End of SCF loop
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!------------------------------------------------------------------------
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! Did it actually converge?
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if(nSCF == maxSCF) then
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write(*,*)
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write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!'
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write(*,*)' Convergence failed '
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write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!'
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write(*,*)
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stop
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end if
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! Compute final KS energy
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call print_KS(nBas,nO(:),eps(:,:),c(:,:,:),ENuc,ET(:),EV(:),EJ(:),Ex(:),Ec(:),Ew)
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!------------------------------------------------------------------------
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! Compute individual energies from ensemble energy
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!------------------------------------------------------------------------
|
|
||||||
|
|
||||||
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(:))
|
|
||||||
|
|
||||||
end subroutine Kohn_Sham
|
|
||||||
@ -21,6 +21,7 @@ program eDFT
|
|||||||
double precision,allocatable :: S(:,:),T(:,:),V(:,:),Hc(:,:),X(:,:)
|
double precision,allocatable :: S(:,:),T(:,:),V(:,:),Hc(:,:),X(:,:)
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||||||
double precision,allocatable :: ERI(:,:,:,:)
|
double precision,allocatable :: ERI(:,:,:,:)
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||||||
|
|
||||||
|
character(len=7) :: method
|
||||||
integer :: x_rung,c_rung
|
integer :: x_rung,c_rung
|
||||||
character(len=12) :: x_DFA ,c_DFA
|
character(len=12) :: x_DFA ,c_DFA
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||||||
integer :: SGn
|
integer :: SGn
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@ -85,7 +86,8 @@ program eDFT
|
|||||||
! Allocate ensemble weights
|
! Allocate ensemble weights
|
||||||
|
|
||||||
allocate(wEns(maxEns))
|
allocate(wEns(maxEns))
|
||||||
call read_options(x_rung,x_DFA,c_rung,c_DFA,SGn,nEns,wEns,maxSCF,thresh,DIIS,max_diis,guess_type,ortho_type)
|
call read_options(method,x_rung,x_DFA,c_rung,c_DFA,SGn, &
|
||||||
|
nEns,wEns,maxSCF,thresh,DIIS,max_diis,guess_type,ortho_type)
|
||||||
|
|
||||||
!------------------------------------------------------------------------
|
!------------------------------------------------------------------------
|
||||||
! Read one- and two-electron integrals
|
! Read one- and two-electron integrals
|
||||||
@ -129,18 +131,39 @@ program eDFT
|
|||||||
call AO_values_grid(nBas,nShell,CenterShell,TotAngMomShell,KShell,DShell,ExpShell,nGrid,root,AO,dAO)
|
call AO_values_grid(nBas,nShell,CenterShell,TotAngMomShell,KShell,DShell,ExpShell,nGrid,root,AO,dAO)
|
||||||
|
|
||||||
!------------------------------------------------------------------------
|
!------------------------------------------------------------------------
|
||||||
! Compute KS energy
|
! Compute RKS energy
|
||||||
!------------------------------------------------------------------------
|
!------------------------------------------------------------------------
|
||||||
|
|
||||||
|
if(method == 'GOK-RKS') then
|
||||||
|
|
||||||
call cpu_time(start_KS)
|
call cpu_time(start_KS)
|
||||||
call Kohn_Sham(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:),maxSCF,thresh,max_diis,guess_type, &
|
call GOK_RKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:),maxSCF,thresh,max_diis,guess_type, &
|
||||||
nBas,AO(:,:),dAO(:,:,:),nO(:),nV(:),S(:,:),T(:,:),V(:,:),Hc(:,:),ERI(:,:,:,:),X(:,:),ENuc,EKS)
|
nBas,AO(:,:),dAO(:,:,:),nO(:),nV(:),S(:,:),T(:,:),V(:,:),Hc(:,:),ERI(:,:,:,:),X(:,:),ENuc,EKS)
|
||||||
call cpu_time(end_KS)
|
call cpu_time(end_KS)
|
||||||
|
|
||||||
t_KS = end_KS - start_KS
|
t_KS = end_KS - start_KS
|
||||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for KS = ',t_KS,' seconds'
|
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for RKS = ',t_KS,' seconds'
|
||||||
write(*,*)
|
write(*,*)
|
||||||
|
|
||||||
|
end if
|
||||||
|
|
||||||
|
!------------------------------------------------------------------------
|
||||||
|
! Compute UKS energy
|
||||||
|
!------------------------------------------------------------------------
|
||||||
|
|
||||||
|
if(method == 'GOK-UKS') then
|
||||||
|
|
||||||
|
call cpu_time(start_KS)
|
||||||
|
call GOK_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:),maxSCF,thresh,max_diis,guess_type, &
|
||||||
|
nBas,AO(:,:),dAO(:,:,:),nO(:),nV(:),S(:,:),T(:,:),V(:,:),Hc(:,:),ERI(:,:,:,:),X(:,:),ENuc,EKS)
|
||||||
|
call cpu_time(end_KS)
|
||||||
|
|
||||||
|
t_KS = end_KS - start_KS
|
||||||
|
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for UKS = ',t_KS,' seconds'
|
||||||
|
write(*,*)
|
||||||
|
|
||||||
|
end if
|
||||||
|
|
||||||
!------------------------------------------------------------------------
|
!------------------------------------------------------------------------
|
||||||
! End of eDFT
|
! End of eDFT
|
||||||
!------------------------------------------------------------------------
|
!------------------------------------------------------------------------
|
||||||
|
|||||||
@ -28,6 +28,10 @@ subroutine lda_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,Ex)
|
|||||||
|
|
||||||
call S51_lda_exchange_energy(nGrid,weight,rho,Ex)
|
call S51_lda_exchange_energy(nGrid,weight,rho,Ex)
|
||||||
|
|
||||||
|
case ('MFL20')
|
||||||
|
|
||||||
|
call RMFL20_lda_exchange_energy(nEns,wEns,nGrid,weight,rho,Ex)
|
||||||
|
|
||||||
case default
|
case default
|
||||||
|
|
||||||
call print_warning('!!! LDA exchange functional not available !!!')
|
call print_warning('!!! LDA exchange functional not available !!!')
|
||||||
|
|||||||
@ -1,4 +1,4 @@
|
|||||||
subroutine read_options(x_rung,x_DFA,c_rung,c_DFA,SGn,nEns,wEns,maxSCF,thresh,DIIS,max_diis,guess_type,ortho_type)
|
subroutine read_options(method,x_rung,x_DFA,c_rung,c_DFA,SGn,nEns,wEns,maxSCF,thresh,DIIS,max_diis,guess_type,ortho_type)
|
||||||
|
|
||||||
! Read DFT options
|
! Read DFT options
|
||||||
|
|
||||||
@ -12,8 +12,9 @@ subroutine read_options(x_rung,x_DFA,c_rung,c_DFA,SGn,nEns,wEns,maxSCF,thresh,DI
|
|||||||
|
|
||||||
! Output variables
|
! Output variables
|
||||||
|
|
||||||
|
character(len=7),intent(out) :: method
|
||||||
integer,intent(out) :: x_rung,c_rung
|
integer,intent(out) :: x_rung,c_rung
|
||||||
character(len=12),intent(out) :: x_DFA, c_DFA
|
character(len=3),intent(out) :: x_DFA, c_DFA
|
||||||
integer,intent(out) :: SGn
|
integer,intent(out) :: SGn
|
||||||
integer,intent(out) :: nEns
|
integer,intent(out) :: nEns
|
||||||
double precision,intent(out) :: wEns(maxEns)
|
double precision,intent(out) :: wEns(maxEns)
|
||||||
@ -31,10 +32,11 @@ subroutine read_options(x_rung,x_DFA,c_rung,c_DFA,SGn,nEns,wEns,maxSCF,thresh,DI
|
|||||||
|
|
||||||
! Open file with method specification
|
! Open file with method specification
|
||||||
|
|
||||||
open(unit=1,file='input/dft')
|
open(unit=40,file='input/dft')
|
||||||
|
|
||||||
! Default values
|
! Default values
|
||||||
|
|
||||||
|
method = 'GOK-RKS'
|
||||||
x_rung = 1
|
x_rung = 1
|
||||||
c_rung = 1
|
c_rung = 1
|
||||||
x_DFA = 'S51'
|
x_DFA = 'S51'
|
||||||
@ -42,6 +44,11 @@ subroutine read_options(x_rung,x_DFA,c_rung,c_DFA,SGn,nEns,wEns,maxSCF,thresh,DI
|
|||||||
SGn = 0
|
SGn = 0
|
||||||
wEns(:) = 0d0
|
wEns(:) = 0d0
|
||||||
|
|
||||||
|
! Restricted or unrestricted calculation
|
||||||
|
|
||||||
|
read(1,*)
|
||||||
|
read(1,*) method
|
||||||
|
|
||||||
! EXCHANGE: read rung of Jacob's ladder
|
! EXCHANGE: read rung of Jacob's ladder
|
||||||
|
|
||||||
read(1,*)
|
read(1,*)
|
||||||
@ -101,6 +108,6 @@ subroutine read_options(x_rung,x_DFA,c_rung,c_DFA,SGn,nEns,wEns,maxSCF,thresh,DI
|
|||||||
|
|
||||||
! Close file with options
|
! Close file with options
|
||||||
|
|
||||||
close(unit=1)
|
close(unit=40)
|
||||||
|
|
||||||
end subroutine read_options
|
end subroutine read_options
|
||||||
|
|||||||
Loading…
Reference in New Issue
Block a user