mirror of
https://github.com/pfloos/quack
synced 2024-06-20 12:12:15 +02:00
151 lines
5.7 KiB
Fortran
151 lines
5.7 KiB
Fortran
subroutine LIM_RKS(x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,aCC_w1,aCC_w2,nGrid,weight, &
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maxSCF,thresh,max_diis,guess_type,nBas,AO,dAO,nO,nV,S,T,V,Hc,ERI,X,ENuc,&
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c,occnum,Cx_choice)
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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) :: aCC_w1(3)
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double precision,intent(in) :: aCC_w2(3)
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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(in) :: occnum(nBas,nspin,nEns)
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integer,intent(in) :: Cx_choice
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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 :: Ew(nEnS)
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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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! Initializatio
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Ew(:) = 0d0
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Om(:) = 0d0
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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) = 0d0
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wLIM(3) = 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,aCC_w1,aCC_w2,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(1),c,occnum,Cx_choice)
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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)') ' TWO-STATE EQUI-WEIGHT CALCULATION '
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write(*,'(A40)') '*************************************************'
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wLIM(1) = 0.5d0
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wLIM(2) = 0.0d0
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wLIM(3) = 0.5d0
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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(.true.,x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wLIM,aCC_w1,aCC_w2,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(2),c,occnum,Cx_choice)
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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)') ' THREE-STATE EQUI-WEIGHT CALCULATION '
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write(*,'(A40)') '*************************************************'
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wLIM(1) = 1d0/3d0
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wLIM(2) = 1d0/3d0
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wLIM(3) = 1d0/3d0
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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(.true.,x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wLIM,aCC_w1,aCC_w2,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(3),c,occnum,Cx_choice)
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!------------------------------------------------------------------------
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! LIM excitation energies
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!------------------------------------------------------------------------
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Om(2) = 2d0*(Ew(2) - Ew(1))
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! Om(3) = 3d0*(Ew(3) - Ew(2)) + 0.5d0*Om(2)
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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)') ' Ensemble energy #1 ',Ew(1),' au'
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write(*,'(A44,F16.10,A3)') ' Ensemble energy #2 ',Ew(2),' au'
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write(*,'(A44,F16.10,A3)') ' Ensemble energy #3 ',Ew(3),' 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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end do
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write(*,*)
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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)*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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