subroutine linear_response(ispin,dRPA,TDA,BSE,eta,nBas,nC,nO,nV,nR,nS,lambda,e,ERI,Omega_RPA,rho_RPA,EcRPA,Omega,XpY,XmY) ! Compute linear response implicit none include 'parameters.h' ! Input variables logical,intent(in) :: dRPA,TDA,BSE double precision,intent(in) :: eta integer,intent(in) :: ispin,nBas,nC,nO,nV,nR,nS double precision,intent(in) :: lambda double precision,intent(in) :: e(nBas) double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas) double precision,intent(in) :: Omega_RPA(nS) double precision,intent(in) :: rho_RPA(nBas,nBas,nS) ! Local variables integer :: ia double precision :: trace_matrix double precision,allocatable :: A(:,:) double precision,allocatable :: B(:,:) double precision,allocatable :: ApB(:,:) double precision,allocatable :: AmB(:,:) double precision,allocatable :: AmBSq(:,:) double precision,allocatable :: AmBIv(:,:) double precision,allocatable :: Z(:,:) ! Output variables double precision,intent(out) :: EcRPA double precision,intent(out) :: Omega(nS) double precision,intent(out) :: XpY(nS,nS) double precision,intent(out) :: XmY(nS,nS) ! Memory allocation allocate(A(nS,nS),B(nS,nS),ApB(nS,nS),AmB(nS,nS),AmBSq(nS,nS),AmBIv(nS,nS),Z(nS,nS)) ! Build A and B matrices call linear_response_A_matrix(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,e,ERI,A) if(BSE) call Bethe_Salpeter_A_matrix(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,Omega_RPA,rho_RPA,A) ! Tamm-Dancoff approximation B = 0d0 if(.not. TDA) then call linear_response_B_matrix(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,ERI,B) if(BSE) call Bethe_Salpeter_B_matrix(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,Omega_RPA,rho_RPA,B) end if ! Build A + B and A - B matrices ApB = A + B AmB = A - B ! Diagonalize linear response matrix call diagonalize_matrix(nS,AmB,Omega) if(minval(Omega) < 0d0) & call print_warning('You may have instabilities in linear response: A-B is not positive definite!!') do ia=1,nS if(Omega(ia) < 0d0) Omega(ia) = 0d0 end do call ADAt(nS,AmB,1d0*sqrt(Omega),AmBSq) call ADAt(nS,AmB,1d0/sqrt(Omega),AmBIv) Z = matmul(AmBSq,matmul(ApB,AmBSq)) call diagonalize_matrix(nS,Z,Omega) if(minval(Omega) < 0d0) & call print_warning('You may have instabilities in linear response: negative excitations!!') do ia=1,nS if(Omega(ia) < 0d0) Omega(ia) = 0d0 end do Omega = sqrt(Omega) XpY = matmul(transpose(Z),AmBSq) call DA(nS,1d0/sqrt(Omega),XpY) XmY = matmul(transpose(Z),AmBIv) call DA(nS,1d0*sqrt(Omega),XmY) ! Compute the RPA correlation energy EcRPA = 0.5d0*(sum(Omega) - trace_matrix(nS,A)) end subroutine linear_response