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LIM

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Pierre-Francois Loos 2020-03-18 11:10:29 +01:00
parent 404746ad04
commit bfd5131dae
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src/eDFT/LIM_RKS.f90 Normal file
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subroutine LIM_RKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,maxSCF,thresh, &
max_diis,guess_type,nBas,AO,dAO,nO,nV,S,T,V,Hc,ERI,X,ENuc)
! 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
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
! Local variables
integer :: iEns
double precision :: EwZW,EwGICZW
double precision :: EwEW,EwGICEW
double precision :: wLIM(nEns)
double precision :: Om(nEns),OmGIC(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(x_rung,x_DFA,c_rung,c_DFA,nEns,wLIM,nGrid,weight,maxSCF,thresh, &
max_diis,guess_type,nBas,AO,dAO,nO,nV,S,T,V,Hc,ERI,X,ENuc,EwZW,EwGICZW)
!------------------------------------------------------------------------
! Equiensemble calculation
!------------------------------------------------------------------------
write(*,'(A40)') '*************************************************'
write(*,'(A40)') ' ZERO-WEIGHT CALCULATION '
write(*,'(A40)') '*************************************************'
wLIM(1:nEns) = 1d0/dble(nEns)
do iEns=1,nEns
write(*,'(A20,I2,A2,F16.10)') ' Weight of state ',iEns,': ',wLIM(iEns)
end do
write(*,'(A40)') '*************************************************'
write(*,*)
call GOK_RKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wLIM,nGrid,weight,maxSCF,thresh, &
max_diis,guess_type,nBas,AO,dAO,nO,nV,S,T,V,Hc,ERI,X,ENuc,EwEW,EwGICEW)
!------------------------------------------------------------------------
! LIM excitation energies
!------------------------------------------------------------------------
Om(1) = 0d0
Om(2) = 2d0*(EwEW - EwZW)
OmGIC(1) = 0d0
OmGIC(2) = 2d0*(EwGICEW - EwGICZW)
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)') ' Zero-weight GIC ensemble energy',EwGICZW,' au'
write(*,*)
write(*,'(A44,F16.10,A3)') ' Equi-weight ensemble energy',EwEW, ' au'
write(*,'(A44,F16.10,A3)') ' Equi-weight GIC ensemble energy',EwGICEW, ' 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(*,*)
do iEns=2,nEns
write(*,'(A40,I2,A2,F16.10,A3)') ' GIC Excitation energy 1 ->',iEns,': ',OmGIC(iEns), ' au'
write(*,'(A40,I2,A2,F16.10,A3)') ' GIC Excitation energy 1 ->',iEns,': ',OmGIC(iEns)*HaToeV,' eV'
end do
write(*,'(A60)') '-------------------------------------------------'
end subroutine LIM_RKS