mirror of
https://github.com/pfloos/quack
synced 2024-11-14 01:53:57 +01:00
332 lines
10 KiB
Fortran
332 lines
10 KiB
Fortran
subroutine GOK_RKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,maxSCF,thresh, &
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max_diis,guess_type,nBas,AO,dAO,nO,nV,S,T,V,Hc,ERI,X,ENuc,Ew)
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! Perform restricted 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,nV
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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
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double precision :: ET
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double precision :: EV
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double precision :: EJ
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double precision :: Ex
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double precision :: Ec
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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
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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 :: iEns
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! Hello world
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write(*,*)
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write(*,*)'************************************************'
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write(*,*)'* Restricted 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),c(nBas,nBas),cp(nBas,nBas), &
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J(nBas,nBas),F(nBas,nBas),Fp(nBas,nBas), &
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Fx(nBas,nBas),FxHF(nBas,nBas),Fc(nBas,nBas),err(nBas,nBas), &
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Pw(nBas,nBas),rhow(nGrid),drhow(ncart,nGrid), &
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err_diis(nBasSq,max_diis),F_diis(nBasSq,max_diis), &
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P(nBas,nBas,nEns),rho(nGrid,nEns),drho(ncart,nGrid,nEns))
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! Guess coefficients and eigenvalues
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if(guess_type == 1) then
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F(:,:) = Hc(:,:)
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else if(guess_type == 2) then
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call random_number(F(:,:))
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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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Fp(:,:) = matmul(transpose(X(:,:)),matmul(F(:,:),X(:,:)))
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! Diagonalize Fock matrix to get eigenvectors and eigenvalues
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cp(:,:) = Fp(:,:)
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call diagonalize_matrix(nBas,cp(:,:),eps(:))
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! Back-transform eigenvectors in non-orthogonal basis
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c(:,:) = matmul(X(:,:),cp(:,:))
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!------------------------------------------------------------------------
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! Compute density matrix
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!------------------------------------------------------------------------
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call restricted_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 iEns=1,nEns
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call density(nGrid,nBas,P(:,:,iEns),AO(:,:),rho(:,iEns))
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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) then
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! Compute gradient of the one-electron density
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do iEns=1,nEns
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call gradient_density(nGrid,nBas,P(:,:,iEns),AO(:,:),dAO(:,:,:),drho(:,:,iEns))
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end do
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! Weight-dependent one-electron density gradient
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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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call hartree_coulomb(nBas,Pw(:,:),ERI(:,:,:,:),J(:,:))
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! Compute exchange potential
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call exchange_potential(x_rung,x_DFA,nEns,wEns(:),nGrid,weight(:),nBas,Pw(:,:),ERI(:,:,:,:), &
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AO(:,:),dAO(:,:,:),rhow(:),drhow(:,:),Fx(:,:),FxHF(:,:))
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! Compute correlation potential
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call restricted_correlation_potential(c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:), &
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nBas,AO(:,:),dAO(:,:,:),rhow(:),drhow(:,:),Fc(:,:))
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! Build Fock operator
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F(:,:) = Hc(:,:) + J(:,:) + 0.5d0*Fx(:,:) + Fc(:,:)
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! Check convergence
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err(:,:) = matmul(F(:,:),matmul(Pw(:,:),S(:,:))) - matmul(matmul(S(:,:),Pw(:,:)),F(:,:))
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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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call DIIS_extrapolation(rcond,nBasSq,nBasSq,n_diis,err_diis(:,:),F_diis(:,:),err(:,:),F(:,:))
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! Reset DIIS if required
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if(abs(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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ET = trace_matrix(nBas,matmul(Pw(:,:),T(:,:)))
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! Potential energy
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EV = trace_matrix(nBas,matmul(Pw(:,:),V(:,:)))
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! Coulomb energy
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EJ = 0.5d0*trace_matrix(nBas,matmul(Pw(:,:),J(:,:)))
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! Exchange energy
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call exchange_energy(x_rung,x_DFA,nEns,wEns(:),nGrid,weight(:),nBas, &
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Pw(:,:),FxHF(:,:),rhow(:),drhow(:,:),Ex)
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Ex = 0.5d0*Ex
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! Correlation energy
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call restricted_correlation_energy(c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:),rhow(:),drhow(:,:),Ec)
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! Total energy
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Ew = ET + EV + EJ + Ex + Ec
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! Check the grid accuracy by computing the number of electrons
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nEl = electron_number(nGrid,weight(:),rhow(:))
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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,'|',Ex,'|',Ec,'|',conv,'|',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_RKS(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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!------------------------------------------------------------------------
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call restricted_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_RKS
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