mirror of
https://github.com/pfloos/quack
synced 2024-11-13 09:34:04 +01:00
349 lines
10 KiB
Fortran
349 lines
10 KiB
Fortran
subroutine GOK_RKS(restart,x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wEns,nGrid,weight,maxSCF,thresh, &
|
|
max_diis,guess_type,nBas,AO,dAO,nO,nV,S,T,V,Hc,ERI,X,ENuc,Ew,EwGIC,c)
|
|
|
|
! Perform restricted Kohn-Sham calculation for ensembles
|
|
|
|
implicit none
|
|
include 'parameters.h'
|
|
|
|
! Input variables
|
|
|
|
logical,intent(in) :: restart
|
|
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) :: maxSCF
|
|
integer,intent(in) :: max_diis
|
|
integer,intent(in) :: guess_type
|
|
double precision,intent(in) :: thresh
|
|
integer,intent(in) :: nBas
|
|
double precision,intent(in) :: AO(nBas,nGrid)
|
|
double precision,intent(in) :: dAO(ncart,nBas,nGrid)
|
|
|
|
integer,intent(in) :: nO
|
|
integer,intent(in) :: nV
|
|
double precision,intent(in) :: S(nBas,nBas)
|
|
double precision,intent(in) :: T(nBas,nBas)
|
|
double precision,intent(in) :: V(nBas,nBas)
|
|
double precision,intent(in) :: Hc(nBas,nBas)
|
|
double precision,intent(in) :: X(nBas,nBas)
|
|
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
|
double precision,intent(in) :: ENuc
|
|
|
|
double precision,intent(inout):: c(nBas,nBas)
|
|
|
|
! Local variables
|
|
|
|
integer :: xc_rung
|
|
integer :: nSCF,nBasSq
|
|
integer :: n_diis
|
|
double precision :: conv
|
|
double precision :: rcond
|
|
double precision :: ET
|
|
double precision :: EV
|
|
double precision :: EJ
|
|
double precision :: Ex
|
|
double precision :: Ec
|
|
|
|
double precision,allocatable :: eps(:)
|
|
double precision,allocatable :: cp(:,:)
|
|
double precision,allocatable :: J(:,:)
|
|
double precision,allocatable :: F(:,:)
|
|
double precision,allocatable :: Fp(:,:)
|
|
double precision,allocatable :: Fx(:,:)
|
|
double precision,allocatable :: FxHF(:,:)
|
|
double precision,allocatable :: Fc(:,:)
|
|
double precision,allocatable :: err(:,:)
|
|
double precision,allocatable :: err_diis(:,:)
|
|
double precision,allocatable :: F_diis(:,:)
|
|
double precision,external :: trace_matrix
|
|
double precision,external :: electron_number
|
|
|
|
double precision,allocatable :: Pw(:,:)
|
|
double precision,allocatable :: rhow(:)
|
|
double precision,allocatable :: drhow(:,:)
|
|
double precision :: nEl
|
|
|
|
double precision,allocatable :: P(:,:,:)
|
|
double precision,allocatable :: rho(:,:)
|
|
double precision,allocatable :: drho(:,:,:)
|
|
|
|
double precision :: E(nEns)
|
|
double precision :: Om(nEns)
|
|
|
|
integer :: iEns
|
|
|
|
! Output variables
|
|
|
|
double precision,intent(out) :: Ew
|
|
double precision,intent(out) :: EwGIC
|
|
|
|
! Hello world
|
|
|
|
write(*,*)
|
|
write(*,*)'************************************************'
|
|
write(*,*)'* Restricted Kohn-Sham calculation *'
|
|
write(*,*)'* *** for ensembles *** *'
|
|
write(*,*)'************************************************'
|
|
write(*,*)
|
|
|
|
! Useful stuff
|
|
|
|
nBasSq = nBas*nBas
|
|
|
|
!------------------------------------------------------------------------
|
|
! Rung of Jacob's ladder
|
|
!------------------------------------------------------------------------
|
|
|
|
! Select rung for exchange
|
|
|
|
write(*,*)
|
|
write(*,*) '*******************************************************************'
|
|
write(*,*) '* EXCHANGE RUNG *'
|
|
write(*,*) '*******************************************************************'
|
|
|
|
call select_rung(x_rung,x_DFA)
|
|
|
|
! Select rung for correlation
|
|
|
|
write(*,*)
|
|
write(*,*) '*******************************************************************'
|
|
write(*,*) '* CORRELATION RUNG *'
|
|
write(*,*) '*******************************************************************'
|
|
|
|
call select_rung(c_rung,c_DFA)
|
|
|
|
! Overall rung
|
|
|
|
xc_rung = max(x_rung,c_rung)
|
|
|
|
! Memory allocation
|
|
|
|
allocate(eps(nBas),cp(nBas,nBas),J(nBas,nBas), &
|
|
F(nBas,nBas),Fp(nBas,nBas),Fx(nBas,nBas), &
|
|
FxHF(nBas,nBas),Fc(nBas,nBas),err(nBas,nBas), &
|
|
Pw(nBas,nBas),rhow(nGrid),drhow(ncart,nGrid), &
|
|
err_diis(nBasSq,max_diis),F_diis(nBasSq,max_diis), &
|
|
P(nBas,nBas,nEns),rho(nGrid,nEns),drho(ncart,nGrid,nEns))
|
|
|
|
! Guess coefficients and eigenvalues
|
|
|
|
if(.not. restart) then
|
|
|
|
! call mo_guess(nBas,nO,guess_type,S,Hc,ERI,J,Fx,X,cp,F,Fp,eps,c,P)
|
|
|
|
if(guess_type == 1) then
|
|
|
|
cp(:,:) = matmul(transpose(X(:,:)),matmul(Hc(:,:),X(:,:)))
|
|
call diagonalize_matrix(nBas,cp(:,:),eps(:))
|
|
c(:,:) = matmul(X(:,:),cp(:,:))
|
|
|
|
else
|
|
|
|
print*,'Wrong guess option'
|
|
stop
|
|
|
|
end if
|
|
|
|
end if
|
|
|
|
! Initialization
|
|
|
|
nSCF = 0
|
|
conv = 1d0
|
|
|
|
nEl = 0d0
|
|
Ex = 0d0
|
|
Ec = 0d0
|
|
|
|
Fx(:,:) = 0d0
|
|
FxHF(:,:) = 0d0
|
|
Fc(:,:) = 0d0
|
|
|
|
n_diis = 0
|
|
F_diis(:,:) = 0d0
|
|
err_diis(:,:) = 0d0
|
|
|
|
!------------------------------------------------------------------------
|
|
! Main SCF loop
|
|
!------------------------------------------------------------------------
|
|
|
|
write(*,*)
|
|
write(*,*)'------------------------------------------------------------------------------------------'
|
|
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)') &
|
|
'|','#','|','E(KS)','|','Ex(KS)','|','Ec(KS)','|','Conv','|','nEl','|'
|
|
write(*,*)'------------------------------------------------------------------------------------------'
|
|
|
|
do while(conv > thresh .and. nSCF < maxSCF)
|
|
|
|
! Increment
|
|
|
|
nSCF = nSCF + 1
|
|
|
|
!------------------------------------------------------------------------
|
|
! Compute density matrix
|
|
!------------------------------------------------------------------------
|
|
|
|
call restricted_density_matrix(nBas,nEns,nO,c(:,:),P(:,:,:))
|
|
|
|
! Weight-dependent density matrix
|
|
|
|
Pw(:,:) = 0d0
|
|
do iEns=1,nEns
|
|
Pw(:,:) = Pw(:,:) + wEns(iEns)*P(:,:,iEns)
|
|
end do
|
|
|
|
!------------------------------------------------------------------------
|
|
! Compute one-electron density and its gradient if necessary
|
|
!------------------------------------------------------------------------
|
|
|
|
do iEns=1,nEns
|
|
call density(nGrid,nBas,P(:,:,iEns),AO(:,:),rho(:,iEns))
|
|
end do
|
|
|
|
! Weight-dependent one-electron density
|
|
|
|
rhow(:) = 0d0
|
|
do iEns=1,nEns
|
|
rhow(:) = rhow(:) + wEns(iEns)*rho(:,iEns)
|
|
end do
|
|
|
|
if(xc_rung > 1) then
|
|
|
|
! Compute gradient of the one-electron density
|
|
|
|
do iEns=1,nEns
|
|
call gradient_density(nGrid,nBas,P(:,:,iEns),AO(:,:),dAO(:,:,:),drho(:,:,iEns))
|
|
end do
|
|
|
|
! Weight-dependent one-electron density gradient
|
|
|
|
drhow(:,:) = 0d0
|
|
do iEns=1,nEns
|
|
drhow(:,:) = drhow(:,:) + wEns(iEns)*drho(:,:,iEns)
|
|
end do
|
|
|
|
end if
|
|
|
|
! Build Coulomb repulsion
|
|
|
|
call hartree_coulomb(nBas,Pw(:,:),ERI(:,:,:,:),J(:,:))
|
|
|
|
! Compute exchange potential
|
|
|
|
call exchange_potential(x_rung,x_DFA,LDA_centered,nEns,wEns(:),nGrid,weight(:),nBas,Pw(:,:),ERI(:,:,:,:), &
|
|
AO(:,:),dAO(:,:,:),rhow(:),drhow(:,:),Fx(:,:),FxHF(:,:))
|
|
|
|
! Compute correlation potential
|
|
|
|
call restricted_correlation_potential(c_rung,c_DFA,LDA_centered,nEns,wEns(:),nGrid,weight(:), &
|
|
nBas,AO(:,:),dAO(:,:,:),rhow(:),drhow(:,:),Fc(:,:))
|
|
|
|
! Build Fock operator
|
|
|
|
F(:,:) = Hc(:,:) + J(:,:) + Fx(:,:) + Fc(:,:)
|
|
|
|
! Check convergence
|
|
|
|
err(:,:) = matmul(F(:,:),matmul(Pw(:,:),S(:,:))) - matmul(matmul(S(:,:),Pw(:,:)),F(:,:))
|
|
|
|
conv = maxval(abs(err(:,:)))
|
|
|
|
! DIIS extrapolation
|
|
|
|
n_diis = min(n_diis+1,max_diis)
|
|
call DIIS_extrapolation(rcond,nBasSq,nBasSq,n_diis,err_diis(:,:),F_diis(:,:),err(:,:),F(:,:))
|
|
|
|
! Reset DIIS if required
|
|
|
|
if(abs(rcond) < 1d-15) n_diis = 0
|
|
|
|
! Transform Fock matrix in orthogonal basis
|
|
|
|
Fp(:,:) = matmul(transpose(X(:,:)),matmul(F(:,:),X(:,:)))
|
|
|
|
! Diagonalize Fock matrix to get eigenvectors and eigenvalues
|
|
|
|
cp(:,:) = Fp(:,:)
|
|
call diagonalize_matrix(nBas,cp(:,:),eps(:))
|
|
|
|
! Back-transform eigenvectors in non-orthogonal basis
|
|
|
|
c(:,:) = matmul(X(:,:),cp(:,:))
|
|
|
|
!------------------------------------------------------------------------
|
|
! Compute KS energy
|
|
!------------------------------------------------------------------------
|
|
|
|
! Kinetic energy
|
|
|
|
ET = trace_matrix(nBas,matmul(Pw(:,:),T(:,:)))
|
|
|
|
! Potential energy
|
|
|
|
EV = trace_matrix(nBas,matmul(Pw(:,:),V(:,:)))
|
|
|
|
! Coulomb energy
|
|
|
|
EJ = 0.5d0*trace_matrix(nBas,matmul(Pw(:,:),J(:,:)))
|
|
|
|
! Exchange energy
|
|
|
|
call exchange_energy(x_rung,x_DFA,LDA_centered,nEns,wEns(:),nGrid,weight(:),nBas, &
|
|
Pw(:,:),FxHF(:,:),rhow(:),drhow(:,:),Ex)
|
|
|
|
! Correlation energy
|
|
|
|
call restricted_correlation_energy(c_rung,c_DFA,LDA_centered,nEns,wEns(:),nGrid,weight(:),rhow(:),drhow(:,:),Ec)
|
|
|
|
! Total energy
|
|
|
|
Ew = ET + EV + EJ + Ex + Ec
|
|
|
|
! Check the grid accuracy by computing the number of electrons
|
|
|
|
nEl = electron_number(nGrid,weight(:),rhow(:))
|
|
|
|
! Dump results
|
|
|
|
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)') &
|
|
'|',nSCF,'|',Ew + ENuc,'|',Ex,'|',Ec,'|',conv,'|',nEl,'|'
|
|
|
|
end do
|
|
write(*,*)'------------------------------------------------------------------------------------------'
|
|
!------------------------------------------------------------------------
|
|
! End of SCF loop
|
|
!------------------------------------------------------------------------
|
|
|
|
! Did it actually converge?
|
|
|
|
if(nSCF == maxSCF) then
|
|
|
|
write(*,*)
|
|
write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!'
|
|
write(*,*)' Convergence failed '
|
|
write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!'
|
|
write(*,*)
|
|
|
|
stop
|
|
|
|
end if
|
|
|
|
! Compute final KS energy
|
|
|
|
call print_RKS(nBas,nO,eps(:),c(:,:),ENuc,ET,EV,EJ,Ex,Ec,Ew)
|
|
|
|
!------------------------------------------------------------------------
|
|
! Compute individual energies from ensemble energy
|
|
!------------------------------------------------------------------------
|
|
|
|
call restricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wEns(:),nGrid,weight(:), &
|
|
nBas,nO,nV,T(:,:),V(:,:),ERI(:,:,:,:),ENuc,eps(:),Pw(:,:),rhow(:),drhow(:,:), &
|
|
J(:,:),P(:,:,:),rho(:,:),drho(:,:,:),Ew,EwGIC,E(:),Om(:))
|
|
|
|
end subroutine GOK_RKS
|