subroutine LIM_RKS(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,c) ! Perform restricted Kohn-Sham calculation for ensembles 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) :: maxSCF,max_diis,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,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(out) :: c(nBas,nBas) ! Local variables integer :: iEns double precision :: EwZW double precision :: EwEW double precision :: wLIM(nEns) double precision :: Om(nEns) ! Hello world write(*,*) write(*,*)'************************************************' write(*,*)'* Linear-interpolation method *' write(*,*)'* for excitation energies *' write(*,*)'************************************************' write(*,*) !------------------------------------------------------------------------ ! Zero-weight calculation !------------------------------------------------------------------------ write(*,'(A40)') '*************************************************' write(*,'(A40)') ' ZERO-WEIGHT CALCULATION ' write(*,'(A40)') '*************************************************' wLIM(1) = 1d0 wLIM(2:nEns) = 0d0 do iEns=1,nEns write(*,'(A20,I2,A2,F16.10)') ' Weight of state ',iEns,': ',wLIM(iEns) end do write(*,'(A40)') '*************************************************' write(*,*) call GOK_RKS(.false.,x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wLIM,nGrid,weight,maxSCF,thresh, & max_diis,guess_type,nBas,AO,dAO,nO,nV,S,T,V,Hc,ERI,X,ENuc,EwZW,c) !------------------------------------------------------------------------ ! Equiensemble calculation !------------------------------------------------------------------------ write(*,'(A40)') '*************************************************' write(*,'(A40)') ' NON-ZERO-WEIGHT CALCULATION ' write(*,'(A40)') '*************************************************' do iEns=1,nEns write(*,'(A20,I2,A2,F16.10)') ' Weight of state ',iEns,': ',wEns(iEns) end do write(*,'(A40)') '*************************************************' write(*,*) call GOK_RKS(.true.,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,EwEW,c) !------------------------------------------------------------------------ ! LIM excitation energies !------------------------------------------------------------------------ Om(:) = 0d0 if(wEns(2) > 10d-3) then Om(2) = (EwEW - EwZW)/wEns(2) end if write(*,'(A60)') '-------------------------------------------------' write(*,'(A60)') ' LINEAR INTERPOLATION METHOD EXCITATION ENERGIES ' write(*,'(A60)') '-------------------------------------------------' write(*,'(A44,F16.10,A3)') ' Zero-weight ensemble energy',EwZW, ' au' write(*,'(A44,F16.10,A3)') ' Equi-weight ensemble energy',EwEW, ' au' write(*,'(A60)') '-------------------------------------------------' do iEns=2,nEns write(*,'(A40,I2,A2,F16.10,A3)') ' Excitation energy 1 ->',iEns,': ',Om(iEns), ' au' write(*,'(A40,I2,A2,F16.10,A3)') ' Excitation energy 1 ->',iEns,': ',Om(iEns)*HaToeV,' eV' end do write(*,'(A60)') '-------------------------------------------------' end subroutine LIM_RKS