subroutine MOM_RKS(x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,nGrid,weight, & aCC_w1,aCC_w2,maxSCF,thresh,max_diis,guess_type,nBas,AO,dAO,& nO,nV,S,T,V,Hc,ERI,X,ENuc,c,occnum,Cx_choice) ! 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 integer,intent(in) :: nGrid double precision,intent(in) :: weight(nGrid) double precision,intent(in) :: aCC_w1(3) double precision,intent(in) :: aCC_w2(3) 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(in) :: occnum(nBas,nspin,nEns) integer,intent(in) :: Cx_choice double precision,intent(out) :: c(nBas,nBas) ! Local variables integer :: iEns double precision :: Ew(nEns) double precision :: wMOM(nEns) double precision :: Om(nEns) ! Hello world write(*,*) write(*,*)'************************************************' write(*,*)'* Maximum Overlao method *' write(*,*)'* for excitation energies *' write(*,*)'************************************************' write(*,*) ! Initialization Ew(:) = 0d0 Om(:) = 0d0 !------------------------------------------------------------------------ ! Zero-weight calculation !------------------------------------------------------------------------ write(*,'(A40)') '*************************************************' write(*,'(A40)') ' STATE-SPECIFIC CALCULATION #1 ' write(*,'(A40)') '*************************************************' wMOM(1) = 1d0 wMOM(2) = 0d0 wMOM(3) = 0d0 do iEns=1,nEns write(*,'(A20,I2,A2,F16.10)') ' Weight of state ',iEns,': ',wMOM(iEns) end do write(*,'(A40)') '*************************************************' write(*,*) call GOK_RKS(.false.,x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wMOM,aCC_w1,aCC_w2,nGrid,weight,maxSCF,thresh, & max_diis,guess_type,nBas,AO,dAO,nO,nV,S,T,V,Hc,ERI,X,ENuc,Ew(1),c,occnum,Cx_choice) !------------------------------------------------------------------------ ! Equiensemble calculation !------------------------------------------------------------------------ write(*,'(A40)') '*************************************************' write(*,'(A40)') ' STATE-SPECIFIC CALCULATION #2 ' write(*,'(A40)') '*************************************************' wMOM(1) = 0d0 wMOM(2) = 1d0 wMOM(3) = 0d0 do iEns=1,nEns write(*,'(A20,I2,A2,F16.10)') ' Weight of state ',iEns,': ',wMOM(iEns) end do write(*,'(A40)') '*************************************************' write(*,*) ! call GOK_RKS(.true.,x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wMOM,aCC_w1,aCC_w2,nGrid,weight,maxSCF,thresh, & ! max_diis,guess_type,nBas,AO,dAO,nO,nV,S,T,V,Hc,ERI,X,ENuc,Ew(2),c,occnum,Cx_choice) !------------------------------------------------------------------------ ! Equiensemble calculation !------------------------------------------------------------------------ write(*,'(A40)') '*************************************************' write(*,'(A40)') ' STATE-SPECIFIC CALCULATION #3 ' write(*,'(A40)') '*************************************************' wMOM(1) = 0d0 wMOM(2) = 0d0 wMOM(3) = 1.0d0 do iEns=1,nEns write(*,'(A20,I2,A2,F16.10)') ' Weight of state ',iEns,': ',wMOM(iEns) end do write(*,'(A40)') '*************************************************' write(*,*) call GOK_RKS(.true.,x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wMOM,aCC_w1,aCC_w2,nGrid,weight,maxSCF,thresh, & max_diis,guess_type,nBas,AO,dAO,nO,nV,S,T,V,Hc,ERI,X,ENuc,Ew(3),c,occnum,Cx_choice) !------------------------------------------------------------------------ ! MOM excitation energies !------------------------------------------------------------------------ Om(:) = Ew(:) - Ew(1) write(*,'(A60)') '-------------------------------------------------' write(*,'(A60)') ' MAXIMUM OVERLAP METHOD EXCITATION ENERGIES ' write(*,'(A60)') '-------------------------------------------------' write(*,'(A44,F16.10,A3)') ' Ensemble energy #1 ',Ew(1),' au' write(*,'(A44,F16.10,A3)') ' Ensemble energy #2 ',Ew(2),' au' write(*,'(A44,F16.10,A3)') ' Ensemble energy #3 ',Ew(3),' au' write(*,'(A60)') '-------------------------------------------------' do iEns=2,nEns write(*,'(A40,I2,A2,F16.10,A3)') ' Excitation energy 1 ->',iEns,': ',Om(iEns), ' au' end do write(*,*) do iEns=2,nEns write(*,'(A40,I2,A2,F16.10,A3)') ' Excitation energy 1 ->',iEns,': ',Om(iEns)*HaToeV,' eV' end do write(*,'(A60)') '-------------------------------------------------' end subroutine MOM_RKS