mirror of
https://github.com/pfloos/quack
synced 2024-08-26 06:01:45 +02:00
LIM
This commit is contained in:
parent
404746ad04
commit
bfd5131dae
120
src/eDFT/LIM_RKS.f90
Normal file
120
src/eDFT/LIM_RKS.f90
Normal file
@ -0,0 +1,120 @@
|
||||
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
|
Loading…
Reference in New Issue
Block a user