mirror of
https://github.com/pfloos/quack
synced 2024-06-28 08:02:24 +02:00
113 lines
4.4 KiB
Fortran
113 lines
4.4 KiB
Fortran
subroutine LIM_RKS(x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wEns,nGrid,weight, &
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maxSCF,thresh,max_diis,guess_type,nBas,AO,dAO,nO,nV,S,T,V,Hc,ERI,X,ENuc,c)
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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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logical,intent(in) :: LDA_centered
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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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double precision,intent(out) :: c(nBas,nBas)
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! Local variables
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integer :: iEns
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double precision :: EwZW
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double precision :: EwEW
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double precision :: wLIM(nEns)
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double precision :: Om(nEns)
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! Hello world
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write(*,*)
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write(*,*)'************************************************'
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write(*,*)'* Linear-interpolation method *'
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write(*,*)'* for excitation energies *'
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write(*,*)'************************************************'
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write(*,*)
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!------------------------------------------------------------------------
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! Zero-weight calculation
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!------------------------------------------------------------------------
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write(*,'(A40)') '*************************************************'
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write(*,'(A40)') ' ZERO-WEIGHT CALCULATION '
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write(*,'(A40)') '*************************************************'
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wLIM(1) = 1d0
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wLIM(2:nEns) = 0d0
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do iEns=1,nEns
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write(*,'(A20,I2,A2,F16.10)') ' Weight of state ',iEns,': ',wLIM(iEns)
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end do
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write(*,'(A40)') '*************************************************'
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write(*,*)
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call GOK_RKS(.false.,x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wLIM,nGrid,weight,maxSCF,thresh, &
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max_diis,guess_type,nBas,AO,dAO,nO,nV,S,T,V,Hc,ERI,X,ENuc,EwZW,c)
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!------------------------------------------------------------------------
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! Equiensemble calculation
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!------------------------------------------------------------------------
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write(*,'(A40)') '*************************************************'
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write(*,'(A40)') ' NON-ZERO-WEIGHT CALCULATION '
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write(*,'(A40)') '*************************************************'
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do iEns=1,nEns
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write(*,'(A20,I2,A2,F16.10)') ' Weight of state ',iEns,': ',wEns(iEns)
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end do
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write(*,'(A40)') '*************************************************'
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write(*,*)
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call GOK_RKS(.true.,x_rung,x_DFA,c_rung,c_DFA,LDA_centered,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,EwEW,c)
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!------------------------------------------------------------------------
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! LIM excitation energies
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!------------------------------------------------------------------------
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Om(:) = 0d0
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if(wEns(2) > 10d-3) then
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Om(2) = (EwEW - EwZW)/wEns(2)
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end if
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A60)') ' LINEAR INTERPOLATION METHOD EXCITATION ENERGIES '
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A44,F16.10,A3)') ' Zero-weight ensemble energy',EwZW, ' au'
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write(*,'(A44,F16.10,A3)') ' Equi-weight ensemble energy',EwEW, ' au'
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write(*,'(A60)') '-------------------------------------------------'
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do iEns=2,nEns
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write(*,'(A40,I2,A2,F16.10,A3)') ' Excitation energy 1 ->',iEns,': ',Om(iEns), ' au'
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write(*,'(A40,I2,A2,F16.10,A3)') ' Excitation energy 1 ->',iEns,': ',Om(iEns)*HaToeV,' eV'
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end do
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write(*,'(A60)') '-------------------------------------------------'
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end subroutine LIM_RKS
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