mirror of
https://github.com/pfloos/quack
synced 2024-11-13 09:34:04 +01:00
129 lines
4.6 KiB
Fortran
129 lines
4.6 KiB
Fortran
subroutine Bethe_Salpeter_dynamic_perturbation(dTDA,eta,nBas,nC,nO,nV,nR,nS,eW,eGW,dipole_int,OmRPA,rho_RPA,OmBSE,XpY,XmY)
|
|
|
|
! Compute dynamical effects via perturbation theory for BSE
|
|
|
|
implicit none
|
|
include 'parameters.h'
|
|
|
|
! Input variables
|
|
|
|
logical,intent(in) :: dTDA
|
|
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) :: eW(nBas)
|
|
double precision,intent(in) :: eGW(nBas)
|
|
double precision,intent(in) :: dipole_int(nBas,nBas,ncart)
|
|
double precision,intent(in) :: OmRPA(nS)
|
|
double precision,intent(in) :: rho_RPA(nBas,nBas,nS)
|
|
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 :: gapGW
|
|
|
|
double precision,allocatable :: OmDyn(:)
|
|
double precision,allocatable :: ZDyn(:)
|
|
double precision,allocatable :: X(:)
|
|
double precision,allocatable :: Y(:)
|
|
|
|
double precision,allocatable :: Ap_dyn(:,:)
|
|
double precision,allocatable :: ZAp_dyn(:,:)
|
|
|
|
double precision,allocatable :: Bp_dyn(:,:)
|
|
double precision,allocatable :: ZBp_dyn(:,:)
|
|
|
|
double precision,allocatable :: Am_dyn(:,:)
|
|
double precision,allocatable :: ZAm_dyn(:,:)
|
|
|
|
double precision,allocatable :: Bm_dyn(:,:)
|
|
double precision,allocatable :: ZBm_dyn(:,:)
|
|
|
|
! Memory allocation
|
|
|
|
allocate(OmDyn(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),Bp_dyn(nS,nS),ZBp_dyn(nS,nS),Bm_dyn(nS,nS),ZBm_dyn(nS,nS))
|
|
|
|
if(dTDA) then
|
|
write(*,*)
|
|
write(*,*) '*** dynamical TDA activated ***'
|
|
write(*,*)
|
|
end if
|
|
|
|
gapGW = eGW(nO+1) - eGW(nO)
|
|
|
|
write(*,*) '---------------------------------------------------------------------------------------------------'
|
|
write(*,*) ' First-order dynamical correction to static Bethe-Salpeter excitation energies '
|
|
write(*,*) '---------------------------------------------------------------------------------------------------'
|
|
write(*,'(A57,F10.6,A3)') ' BSE neutral excitation must be lower than the GW gap = ',gapGW*HaToeV,' eV'
|
|
write(*,*) '---------------------------------------------------------------------------------------------------'
|
|
write(*,'(2X,A5,1X,A20,1X,A20,1X,A20,1X,A20)') '#','Static (eV)','Dynamic (eV)','Correction (eV)','Renorm. (eV)'
|
|
write(*,*) '---------------------------------------------------------------------------------------------------'
|
|
|
|
do ia=1,min(nS,maxS)
|
|
|
|
X(:) = 0.5d0*(XpY(ia,:) + XmY(ia,:))
|
|
Y(:) = 0.5d0*(XpY(ia,:) - XmY(ia,:))
|
|
|
|
! First-order correction
|
|
|
|
if(dTDA) then
|
|
|
|
! Resonant part of the BSE correction for dynamical TDA
|
|
|
|
call Bethe_Salpeter_A_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,OmRPA,rho_RPA,OmBSE(ia),Ap_dyn)
|
|
|
|
! Renormalization factor of the resonant parts for dynamical TDA
|
|
|
|
call Bethe_Salpeter_ZA_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,OmRPA,rho_RPA,OmBSE(ia),ZAp_dyn)
|
|
|
|
ZDyn(ia) = dot_product(X,matmul(ZAp_dyn,X))
|
|
OmDyn(ia) = dot_product(X,matmul( Ap_dyn,X))
|
|
|
|
else
|
|
|
|
! Resonant and anti-resonant part of the BSE correction
|
|
|
|
call Bethe_Salpeter_AB_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,OmRPA,rho_RPA,OmBSE(ia), &
|
|
Ap_dyn,Am_dyn,Bp_dyn,Bm_dyn)
|
|
|
|
! Renormalization factor of the resonant and anti-resonant parts
|
|
|
|
call Bethe_Salpeter_ZAB_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,OmRPA,rho_RPA,OmBSE(ia), &
|
|
ZAp_dyn,ZAm_dyn,ZBp_dyn,ZBm_dyn)
|
|
|
|
ZDyn(ia) = dot_product(X,matmul(ZAp_dyn,X)) &
|
|
- dot_product(Y,matmul(ZAm_dyn,Y)) &
|
|
+ dot_product(X,matmul(ZBp_dyn,Y)) &
|
|
- dot_product(Y,matmul(ZBm_dyn,X))
|
|
|
|
OmDyn(ia) = dot_product(X,matmul(Ap_dyn,X)) &
|
|
- dot_product(Y,matmul(Am_dyn,Y)) &
|
|
+ dot_product(X,matmul(Bp_dyn,Y)) &
|
|
- dot_product(Y,matmul(Bm_dyn,X))
|
|
|
|
end if
|
|
|
|
ZDyn(ia) = 1d0/(1d0 - ZDyn(ia))
|
|
OmDyn(ia) = ZDyn(ia)*OmDyn(ia)
|
|
|
|
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,ZDyn(ia)
|
|
|
|
end do
|
|
write(*,*) '---------------------------------------------------------------------------------------------------'
|
|
write(*,*)
|
|
|
|
end subroutine Bethe_Salpeter_dynamic_perturbation
|