10
1
mirror of https://github.com/pfloos/quack synced 2024-12-25 13:53:41 +01:00
QuAcK/src/MBPT/unrestricted_Bethe_Salpeter_dynamic_perturbation.f90

111 lines
4.4 KiB
Fortran
Raw Normal View History

2021-02-25 10:55:08 +01:00
subroutine unrestricted_Bethe_Salpeter_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nS,nSa,nSb,nSt,nS_sc,eW,eGW, &
ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb, &
2020-10-06 14:24:54 +02:00
OmRPA,rho_RPA,OmBSE,XpY_BSE,XmY_BSE)
! Compute dynamical effects via perturbation theory for BSE
implicit none
include 'parameters.h'
! Input variables
integer,intent(in) :: ispin
logical,intent(in) :: dTDA
double precision,intent(in) :: eta
integer,intent(in) :: nBas
integer,intent(in) :: nC(nspin)
integer,intent(in) :: nO(nspin)
integer,intent(in) :: nV(nspin)
integer,intent(in) :: nR(nspin)
integer,intent(in) :: nS(nspin)
integer,intent(in) :: nSa
integer,intent(in) :: nSb
integer,intent(in) :: nSt
integer,intent(in) :: nS_sc
2021-02-25 10:55:08 +01:00
double precision,intent(in) :: eW(nBas,nspin)
double precision,intent(in) :: eGW(nBas,nspin)
double precision,intent(in) :: ERI_aaaa(nBas,nBas,nBas,nBas)
double precision,intent(in) :: ERI_aabb(nBas,nBas,nBas,nBas)
double precision,intent(in) :: ERI_bbbb(nBas,nBas,nBas,nBas)
double precision,intent(in) :: dipole_int_aa(nBas,nBas,ncart)
double precision,intent(in) :: dipole_int_bb(nBas,nBas,ncart)
double precision,intent(in) :: OmRPA(nS_sc)
double precision,intent(in) :: rho_RPA(nBas,nBas,nS_sc,nspin)
double precision,intent(in) :: OmBSE(nSt)
double precision,intent(in) :: XpY_BSE(nSt,nSt)
double precision,intent(in) :: XmY_BSE(nSt,nSt)
! 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 :: A_dyn(:,:)
double precision,allocatable :: ZA_dyn(:,:)
! Memory allocation
allocate(OmDyn(nSt),ZDyn(nSt),X(nSt),Y(nSt),A_dyn(nSt,nSt),ZA_dyn(nSt,nSt))
! Print main components of transition vectors
if(dTDA) then
write(*,*)
write(*,*) '*** dynamical TDA activated ***'
write(*,*)
end if
gapGW = min(eGW(nO(1)+1,1),eGW(nO(2)+1,2)) - max(eGW(nO(1),1),eGW(nO(2),2))
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(nSt,maxS)
X(:) = 0.5d0*(XpY_BSE(ia,:) + XmY_BSE(ia,:))
Y(:) = 0.5d0*(XpY_BSE(ia,:) - XmY_BSE(ia,:))
! First-order correction
if(dTDA) then
! Resonant part of the BSE correction for dynamical TDA
call unrestricted_Bethe_Salpeter_A_matrix_dynamic(ispin,eta,nBas,nC,nO,nV,nR,nSa,nSb,nSt,nS_sc,1d0,eGW, &
2020-10-05 23:00:56 +02:00
ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,OmBSE(ia),A_dyn)
! Renormalization factor of the resonant parts for dynamical TDA
call unrestricted_Bethe_Salpeter_ZA_matrix_dynamic(ispin,eta,nBas,nC,nO,nV,nR,nSa,nSb,nSt,nS_sc,1d0,eGW, &
2020-10-05 23:00:56 +02:00
ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,OmBSE(ia),ZA_dyn)
ZDyn(ia) = dot_product(X,matmul(ZA_dyn,X))
OmDyn(ia) = dot_product(X,matmul( A_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 unrestricted_Bethe_Salpeter_dynamic_perturbation