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https://github.com/pfloos/quack
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127 lines
3.7 KiB
Fortran
127 lines
3.7 KiB
Fortran
subroutine phULR(ispin,dRPA,TDA,BSE,eta,nBas,nC,nO,nV,nR,nSa,nSb,nSt,nS_sc,lambda,e, &
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ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,EcRPA,Om,XpY,XmY)
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! Compute linear response for unrestricted formalism
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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) :: ispin
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logical,intent(in) :: dRPA
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logical,intent(in) :: TDA
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logical,intent(in) :: BSE
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double precision,intent(in) :: eta
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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) :: nSa
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integer,intent(in) :: nSb
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integer,intent(in) :: nSt
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integer,intent(in) :: nS_sc
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double precision,intent(in) :: lambda
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double precision,intent(in) :: e(nBas,nspin)
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double precision,intent(in) :: ERI_aaaa(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: ERI_aabb(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: ERI_bbbb(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: OmRPA(nS_sc)
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double precision,intent(in) :: rho_RPA(nBas,nBas,nS_sc,nspin)
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! Local variables
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double precision,external :: trace_matrix
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double precision,allocatable :: Aph(:,:)
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double precision,allocatable :: Bph(:,:)
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double precision,allocatable :: ApB(:,:)
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double precision,allocatable :: AmB(:,:)
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double precision,allocatable :: AmBSq(:,:)
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double precision,allocatable :: AmBIv(:,:)
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double precision,allocatable :: Z(:,:)
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! Output variables
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double precision,intent(out) :: EcRPA
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double precision,intent(out) :: Om(nSt)
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double precision,intent(out) :: XpY(nSt,nSt)
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double precision,intent(out) :: XmY(nSt,nSt)
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! Memory allocation
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allocate(Aph(nSt,nSt),Bph(nSt,nSt),ApB(nSt,nSt),AmB(nSt,nSt),AmBSq(nSt,nSt),AmBIv(nSt,nSt),Z(nSt,nSt))
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! Build A and B matrices
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call phULR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nSa,nSb,nSt,lambda,e,ERI_aaaa,ERI_aabb,ERI_bbbb,Aph)
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if(BSE) &
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call unrestricted_Bethe_Salpeter_A_matrix(ispin,eta,nBas,nC,nO,nV,nR,nSa,nSb,nSt,nS_sc,lambda,e, &
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ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,Aph)
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! Tamm-Dancoff approximation
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if(TDA) then
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Bph(:,:) = 0d0
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XpY(:,:) = Aph(:,:)
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call diagonalize_matrix(nSt,XpY,Om)
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XpY(:,:) = transpose(XpY(:,:))
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XmY(:,:) = XpY(:,:)
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else
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call phULR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nSa,nSb,nSt,lambda,ERI_aaaa,ERI_aabb,ERI_bbbb,Bph)
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if(BSE) &
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call unrestricted_Bethe_Salpeter_B_matrix(ispin,eta,nBas,nC,nO,nV,nR,nSa,nSb,nSt,nS_sc,lambda, &
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ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,Bph)
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! Build A + B and A - B matrices
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ApB(:,:) = Aph(:,:) + Bph(:,:)
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AmB(:,:) = Aph(:,:) - Bph(:,:)
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! Diagonalize linear response matrix
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call diagonalize_matrix(nSt,AmB,Om)
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if(minval(Om) < 0d0) &
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call print_warning('You may have instabilities in linear response: A-B is not positive definite!!')
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! do ia=1,nSt
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! if(Om(ia) < 0d0) Om(ia) = 0d0
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! end do
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call ADAt(nSt,AmB,1d0*sqrt(Om),AmBSq)
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call ADAt(nSt,AmB,1d0/sqrt(Om),AmBIv)
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Z = matmul(AmBSq,matmul(ApB,AmBSq))
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call diagonalize_matrix(nSt,Z,Om)
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if(minval(Om) < 0d0) &
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call print_warning('You may have instabilities in linear response: negative excitations!!')
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! do ia=1,nSt
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! if(Om(ia) < 0d0) Om(ia) = 0d0
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! end do
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Om = sqrt(Om)
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XpY = matmul(transpose(Z),AmBSq)
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call DA(nSt,1d0/sqrt(Om),XpY)
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XmY = matmul(transpose(Z),AmBIv)
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call DA(nSt,1d0*sqrt(Om),XmY)
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end if
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! Compute the RPA correlation energy
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EcRPA = 0.5d0*(sum(Om) - trace_matrix(nSt,Aph))
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end subroutine
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