mirror of
https://github.com/pfloos/quack
synced 2024-06-06 21:35:34 +02:00
clean up oscillator strength
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parent
8879a6c14e
commit
75ece830a6
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@ -1,5 +1,5 @@
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# RHF UHF MOM
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F T F
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T F F
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# MP2* MP3 MP2-F12
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F F F
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# CCD CCSD CCSD(T)
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@ -9,7 +9,7 @@
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# CIS* CIS(D) CID CISD
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F F F F
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# RPA* RPAx* ppRPA
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F F F
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F T F
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# G0F2 evGF2 G0F3 evGF3
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F F F F
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# G0W0* evGW* qsGW
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76
src/LR/oscillator_strength.f90
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76
src/LR/oscillator_strength.f90
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@ -0,0 +1,76 @@
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subroutine oscillator_strength(nBas,nC,nO,nV,nR,nS,dipole_int,Omega,XpY,XmY,os)
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! Compute linear response
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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) :: nBas
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integer,intent(in) :: nC
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integer,intent(in) :: nO
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integer,intent(in) :: nV
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integer,intent(in) :: nR
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integer,intent(in) :: nS
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double precision :: dipole_int(nBas,nBas,ncart)
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double precision,intent(in) :: Omega(nS)
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double precision,intent(in) :: XpY(nS,nS)
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double precision,intent(in) :: XmY(nS,nS)
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! Local variables
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logical :: debug = .false.
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integer :: ia,jb,i,j,a,b
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integer :: ixyz
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double precision,allocatable :: f(:,:)
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! Output variables
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double precision :: os(nS)
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! Memory allocation
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allocate(f(nS,ncart))
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! Initialization
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f(:,:) = 0d0
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! Compute dipole moments and oscillator strengths
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do ia=1,nS
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do ixyz=1,ncart
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jb = 0
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do j=nC+1,nO
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do b=nO+1,nBas-nR
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jb = jb + 1
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f(ia,ixyz) = f(ia,ixyz) + dipole_int(j,b,ixyz)*XpY(ia,jb)
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end do
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end do
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end do
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end do
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f(:,:) = sqrt(2d0)*f(:,:)
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do ia=1,nS
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os(ia) = 2d0/3d0*Omega(ia)*sum(f(ia,:)**2)
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end do
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if(debug) then
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write(*,*) '------------------------'
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write(*,*) ' Dipole moments (X Y Z) '
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write(*,*) '------------------------'
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call matout(nS,ncart,f)
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write(*,*)
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write(*,*) '----------------------'
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write(*,*) ' Oscillator strengths '
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write(*,*) '----------------------'
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call matout(nS,1,os)
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write(*,*)
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end if
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end subroutine oscillator_strength
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@ -25,61 +25,21 @@ subroutine print_transition_vectors(spin_allowed,nBas,nC,nO,nV,nR,nS,dipole_int,
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integer :: ia,jb,i,j,a,b
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integer :: ixyz
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integer,parameter :: maxS = 10
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double precision :: norm
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double precision :: S2
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double precision,parameter :: thres_vec = 0.1d0
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double precision,allocatable :: X(:)
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double precision,allocatable :: Y(:)
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double precision,allocatable :: f(:,:)
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double precision,allocatable :: os(:)
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! Memory allocation
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allocate(X(nS),Y(nS),f(nS,ncart),os(nS))
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allocate(X(nS),Y(nS),os(nS))
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! Initialization
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f(:,:) = 0d0
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os(:) = 0d0
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! Compute oscillator strengths
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! Compute dipole moments and oscillator strengths
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os(:) = 0d0
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if(spin_allowed) call oscillator_strength(nBas,nC,nO,nV,nR,nS,dipole_int,Omega,XpY,XmY,os)
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if(spin_allowed) then
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do ia=1,nS
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do ixyz=1,ncart
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jb = 0
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do j=nC+1,nO
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do b=nO+1,nBas-nR
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jb = jb + 1
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f(ia,ixyz) = f(ia,ixyz) + dipole_int(j,b,ixyz)*XpY(ia,jb)
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end do
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end do
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end do
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end do
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f(:,:) = sqrt(2d0)*f(:,:)
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do ia=1,nS
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os(ia) = 2d0/3d0*Omega(ia)*sum(f(ia,:)**2)
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end do
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if(debug) then
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write(*,*) '------------------------'
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write(*,*) ' Dipole moments (X Y Z) '
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write(*,*) '------------------------'
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call matout(nS,ncart,f)
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write(*,*)
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write(*,*) '----------------------'
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write(*,*) ' Oscillator strengths '
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write(*,*) '----------------------'
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call matout(nS,1,os)
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write(*,*)
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end if
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end if
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! Print details about excitations
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do ia=1,min(nS,maxS)
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@ -87,9 +47,10 @@ subroutine print_transition_vectors(spin_allowed,nBas,nC,nO,nV,nR,nS,dipole_int,
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X(:) = 0.5d0*(XpY(ia,:) + XmY(ia,:))
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Y(:) = 0.5d0*(XpY(ia,:) - XmY(ia,:))
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print*,'---------------------------------------------'
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write(*,'(A15,I3,A2,F10.6,A3,A6,F6.4,A1)') ' Excitation n. ',ia,': ',Omega(ia)*HaToeV,' eV',' (f = ',os(ia),')'
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print*,'---------------------------------------------'
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print*,'-------------------------------------------------------------'
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write(*,'(A15,I3,A2,F10.6,A3,A6,F6.4,A11,F6.4)') &
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' Excitation n. ',ia,': ',Omega(ia)*HaToeV,' eV',' f = ',os(ia),' <S**2> = ',S2
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print*,'-------------------------------------------------------------'
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jb = 0
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do j=nC+1,nO
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@ -108,8 +69,6 @@ subroutine print_transition_vectors(spin_allowed,nBas,nC,nO,nV,nR,nS,dipole_int,
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end do
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write(*,*)
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print*,'<S**2> = ',2d0*sum(X(:)**2 + Y(:)**2)
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end do
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! Thomas-Reiche-Kuhn sum rule
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@ -40,62 +40,14 @@ subroutine print_unrestricted_transition_vectors(spin_allowed,nBas,nC,nO,nV,nR,n
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! Memory allocation
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allocate(X(nSt),Y(nSt),f(nSt,ncart),os(nSt))
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allocate(X(nSt),Y(nSt),os(nSt))
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! Initialization
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f(:,:) = 0d0
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os(:) = 0d0
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! Compute oscillator strengths
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! Compute dipole moments and oscillator strengths
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os(:) = 0d0
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if(spin_allowed) call unrestricted_oscillator_strength(nBas,nC,nO,nV,nR,nS,nSa,nSb,nSt, &
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dipole_int_aa,dipole_int_bb,Omega,XpY,XmY,os)
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if(spin_allowed) then
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do ia=1,nSt
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do ixyz=1,ncart
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jb = 0
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do j=nC(1)+1,nO(1)
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do b=nO(1)+1,nBas-nR(1)
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jb = jb + 1
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f(ia,ixyz) = f(ia,ixyz) + dipole_int_aa(j,b,ixyz)*XpY(ia,jb)
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end do
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end do
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jb = 0
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do j=nC(2)+1,nO(2)
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do b=nO(2)+1,nBas-nR(2)
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jb = jb + 1
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f(ia,ixyz) = f(ia,ixyz) + dipole_int_bb(j,b,ixyz)*XpY(ia,nSa+jb)
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end do
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end do
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end do
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end do
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do ia=1,nSt
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os(ia) = 2d0/3d0*Omega(ia)*sum(f(ia,:)**2)
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end do
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if(debug) then
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write(*,*) '----------------'
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write(*,*) ' Dipole moments '
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write(*,*) '----------------'
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call matout(nSt,ncart,f(:,:))
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write(*,*)
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write(*,*) '----------------------'
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write(*,*) ' Oscillator strengths '
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write(*,*) '----------------------'
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call matout(nSt,1,os(:))
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write(*,*)
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end if
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end if
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! Print details about excitations
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do ia=1,min(nSt,maxS)
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90
src/LR/unrestricted_oscillator_strength.f90
Normal file
90
src/LR/unrestricted_oscillator_strength.f90
Normal file
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@ -0,0 +1,90 @@
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subroutine unrestricted_oscillator_strength(nBas,nC,nO,nV,nR,nS,nSa,nSb,nSt,dipole_int_aa,dipole_int_bb,Omega,XpY,XmY,os)
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! Compute linear response
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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) :: nBas
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integer,intent(in) :: nC(nspin)
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integer,intent(in) :: nO(nspin)
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integer,intent(in) :: nV(nspin)
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integer,intent(in) :: nR(nspin)
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integer,intent(in) :: nS(nspin)
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integer,intent(in) :: nSa
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integer,intent(in) :: nSb
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integer,intent(in) :: nSt
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double precision :: dipole_int_aa(nBas,nBas,ncart)
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double precision :: dipole_int_bb(nBas,nBas,ncart)
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double precision,intent(in) :: Omega(nSt)
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double precision,intent(in) :: XpY(nSt,nSt)
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double precision,intent(in) :: XmY(nSt,nSt)
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! Local variables
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logical :: debug = .false.
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integer :: ia,jb,i,j,a,b
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integer :: ixyz
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double precision,allocatable :: f(:,:)
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! Output variables
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double precision :: os(nSt)
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! Memory allocation
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allocate(f(nSt,ncart))
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! Initialization
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f(:,:) = 0d0
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! Compute dipole moments and oscillator strengths
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do ia=1,nSt
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do ixyz=1,ncart
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jb = 0
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do j=nC(1)+1,nO(1)
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do b=nO(1)+1,nBas-nR(1)
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jb = jb + 1
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f(ia,ixyz) = f(ia,ixyz) + dipole_int_aa(j,b,ixyz)*XpY(ia,jb)
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end do
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end do
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jb = 0
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do j=nC(2)+1,nO(2)
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do b=nO(2)+1,nBas-nR(2)
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jb = jb + 1
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f(ia,ixyz) = f(ia,ixyz) + dipole_int_bb(j,b,ixyz)*XpY(ia,nSa+jb)
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end do
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end do
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end do
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end do
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do ia=1,nSt
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os(ia) = 2d0/3d0*Omega(ia)*sum(f(ia,:)**2)
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end do
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if(debug) then
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write(*,*) '------------------------'
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write(*,*) ' Dipole moments (X Y Z) '
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write(*,*) '------------------------'
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call matout(nS,ncart,f)
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write(*,*)
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write(*,*) '----------------------'
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write(*,*) ' Oscillator strengths '
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write(*,*) '----------------------'
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call matout(nS,1,os)
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write(*,*)
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end if
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end subroutine unrestricted_oscillator_strength
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