diff --git a/input/options b/input/options index ea311e6..dc50de4 100644 --- a/input/options +++ b/input/options @@ -13,6 +13,6 @@ # ACFDT: AC Kx XBS F F T # BSE: BSE dBSE dTDA evDyn - T T F F + T T T F # MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift 1000000 100000 10 0.3 10000 1234 T diff --git a/src/QuAcK/BSE2_dynamic_perturbation_iterative.f90 b/src/QuAcK/BSE2_dynamic_perturbation_iterative.f90 new file mode 100644 index 0000000..26d5905 --- /dev/null +++ b/src/QuAcK/BSE2_dynamic_perturbation_iterative.f90 @@ -0,0 +1,151 @@ +subroutine BSE2_dynamic_perturbation_iterative(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,eHF,eGF,OmBSE,XpY,XmY) + +! Compute self-consistently the dynamical effects via perturbation theory for BSE2 + + implicit none + include 'parameters.h' + +! Input variables + + logical,intent(in) :: dTDA + integer,intent(in) :: ispin + double precision,intent(in) :: eta + integer,intent(in) :: nBas + integer,intent(in) :: nC + integer,intent(in) :: nO + integer,intent(in) :: nV + integer,intent(in) :: nR + integer,intent(in) :: nS + + double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas) + double precision,intent(in) :: eHF(nBas) + double precision,intent(in) :: eGF(nBas) + double precision,intent(in) :: OmBSE(nS) + double precision,intent(in) :: XpY(nS,nS) + double precision,intent(in) :: XmY(nS,nS) + +! Local variables + + integer :: ia + + integer,parameter :: maxS = 10 + double precision :: gapGF + + integer :: nSCF + integer :: maxSCF = 10 + double precision :: Conv + double precision :: thresh = 1d-3 + + + double precision,allocatable :: OmDyn(:) + double precision,allocatable :: ZDyn(:) + double precision,allocatable :: OmOld(:) + double precision,allocatable :: X(:) + double precision,allocatable :: Y(:) + + double precision,allocatable :: Ap_dyn(:,:) + double precision,allocatable :: Am_dyn(:,:) + double precision,allocatable :: ZAp_dyn(:,:) + double precision,allocatable :: ZAm_dyn(:,:) + + double precision,allocatable :: B_dyn(:,:) + +! Memory allocation + + allocate(OmDyn(nS),OmOld(nS),ZDyn(nS),X(nS),Y(nS),Ap_dyn(nS,nS),ZAp_dyn(nS,nS)) + + if(.not.dTDA) allocate(Am_dyn(nS,nS),ZAm_dyn(nS,nS),B_dyn(nS,nS)) + +! Print main components of transition vectors + + call print_transition_vectors(nBas,nC,nO,nV,nR,nS,OmBSE,XpY,XmY) + + if(dTDA) then + write(*,*) + write(*,*) '*** dynamical TDA activated ***' + write(*,*) + end if + + gapGF = eGF(nO+1) - eGF(nO) + + Conv = 1d0 + nSCF = 0 + OmOld(:) = OmBSE(:) + + write(*,*) '---------------------------------------------------------------------------------------------------' + write(*,*) ' First-order dynamical correction to static Bethe-Salpeter excitation energies ' + write(*,*) '---------------------------------------------------------------------------------------------------' + write(*,'(A57,F10.6,A3)') ' BSE2 neutral excitation must be lower than the GF gap = ',gapGF*HaToeV,' eV' + write(*,*) '---------------------------------------------------------------------------------------------------' + write(*,*) + + do while(Conv > thresh .and. nSCF < maxSCF) + + nSCF = nSCF + 1 + + write(*,*) '---------------------------------------------------------------------------------------------------' + write(*,'(2X,A15,I3)') 'Iteration n.',nSCF + write(*,*) '---------------------------------------------------------------------------------------------------' + write(*,'(2X,A5,1X,A20,1X,A20,1X,A20,A20)') '#','Static (eV)','Dynamic (eV)','Correction (eV)','Convergence (eV)' + write(*,*) '---------------------------------------------------------------------------------------------------' + + do ia=1,min(nS,maxS) + + + X(:) = 0.5d0*(XpY(ia,:) + XmY(ia,:)) + Y(:) = 0.5d0*(XpY(ia,:) - XmY(ia,:)) + + ! Resonant part of the BSE correction + call BSE2_A_matrix_dynamic(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,+OmOld(ia),Ap_dyn,ZAp_dyn) + + if(dTDA) then + + OmDyn(ia) = dot_product(X,matmul(Ap_dyn,X)) + ZDyn(ia) = dot_product(X,matmul(ZAp_dyn,X)) + + else + + ! Anti-resonant part of the BSE correction + + call BSE2_A_matrix_dynamic(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,-OmOld(ia),Am_dyn,ZAm_dyn) + + call BSE2_B_matrix_dynamic(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,B_dyn) + + ZDyn(ia) = dot_product(X,matmul(ZAp_dyn,X)) & + + dot_product(Y,matmul(ZAm_dyn,Y)) + + OmDyn(ia) = dot_product(X,matmul(Ap_dyn,X)) & + - dot_product(Y,matmul(Am_dyn,Y)) & + + dot_product(X,matmul(B_dyn,Y)) & + - dot_product(Y,matmul(B_dyn,X)) + + end if + + write(*,'(2X,I5,5X,F15.6,5X,F15.6,5X,F15.6,5X,F15.6)') & + ia,OmBSE(ia)*HaToeV,(OmBSE(ia)+OmDyn(ia))*HaToeV,OmDyn(ia)*HaToeV,(OmBSE(ia) + OmDyn(ia) - OmOld(ia))*HaToeV + + end do + + Conv = maxval(abs(OmBSE(:) + OmDyn(:) - OmOld(:)))*HaToeV + OmOld(:) = OmBSE(:) + OmDyn(:) + + write(*,*) '---------------------------------------------------------------------------------------------------' + write(*,'(2X,A20,1X,F10.6)') ' Convergence = ',Conv + write(*,*) '---------------------------------------------------------------------------------------------------' + write(*,*) + + end do + +! Did it actually converge? + + if(nSCF == maxSCF) then + + write(*,*) + write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!' + write(*,*)' Convergence failed ' + write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!' + write(*,*) + + endif + +end subroutine BSE2_dynamic_perturbation_iterative