2021-12-17 11:41:40 +01:00
|
|
|
subroutine UG0F2(BSE,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip,linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EUHF, &
|
2021-03-08 17:00:05 +01:00
|
|
|
S,ERI,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb,eHF)
|
|
|
|
|
|
|
|
|
|
! Perform unrestricted G0W0 calculation
|
|
|
|
|
|
|
|
|
|
implicit none
|
|
|
|
|
include 'parameters.h'
|
|
|
|
|
include 'quadrature.h'
|
|
|
|
|
|
|
|
|
|
! Input variables
|
|
|
|
|
|
|
|
|
|
logical,intent(in) :: BSE
|
|
|
|
|
logical,intent(in) :: TDA
|
|
|
|
|
logical,intent(in) :: dBSE
|
|
|
|
|
logical,intent(in) :: dTDA
|
|
|
|
|
logical,intent(in) :: evDyn
|
|
|
|
|
logical,intent(in) :: spin_conserved
|
|
|
|
|
logical,intent(in) :: spin_flip
|
|
|
|
|
logical,intent(in) :: linearize
|
|
|
|
|
double precision,intent(in) :: eta
|
2021-12-17 11:41:40 +01:00
|
|
|
logical,intent(in) :: regularize
|
2021-03-08 17:00:05 +01:00
|
|
|
|
|
|
|
|
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)
|
|
|
|
|
double precision,intent(in) :: ENuc
|
|
|
|
|
double precision,intent(in) :: EUHF
|
|
|
|
|
double precision,intent(in) :: S(nBas,nBas)
|
|
|
|
|
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
|
|
|
|
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) :: eHF(nBas,nspin)
|
|
|
|
|
|
|
|
|
|
! Local variables
|
|
|
|
|
|
|
|
|
|
integer :: is
|
|
|
|
|
integer :: ispin
|
|
|
|
|
double precision :: Ec(nsp)
|
|
|
|
|
double precision :: EcBSE(nspin)
|
|
|
|
|
double precision,allocatable :: SigC(:,:)
|
|
|
|
|
double precision,allocatable :: Z(:,:)
|
|
|
|
|
integer :: nS_aa,nS_bb,nS_sc
|
|
|
|
|
|
|
|
|
|
double precision,allocatable :: eGF2lin(:,:)
|
|
|
|
|
double precision,allocatable :: eGF2(:,:)
|
|
|
|
|
|
|
|
|
|
! Output variables
|
|
|
|
|
|
|
|
|
|
! Hello world
|
|
|
|
|
|
|
|
|
|
write(*,*)
|
|
|
|
|
write(*,*)'************************************************'
|
|
|
|
|
write(*,*)'| One-shot G0F2 calculation |'
|
|
|
|
|
write(*,*)'| *** Unrestricted version *** |'
|
|
|
|
|
write(*,*)'************************************************'
|
|
|
|
|
write(*,*)
|
|
|
|
|
|
|
|
|
|
! TDA
|
|
|
|
|
|
|
|
|
|
if(TDA) then
|
|
|
|
|
write(*,*) 'Tamm-Dancoff approximation activated!'
|
|
|
|
|
write(*,*)
|
|
|
|
|
end if
|
|
|
|
|
|
|
|
|
|
! Memory allocation
|
|
|
|
|
|
|
|
|
|
nS_aa = nS(1)
|
|
|
|
|
nS_bb = nS(2)
|
|
|
|
|
nS_sc = nS_aa + nS_bb
|
|
|
|
|
|
|
|
|
|
allocate(SigC(nBas,nspin),Z(nBas,nspin),eGF2(nBas,nspin),eGF2lin(nBas,nspin))
|
|
|
|
|
|
|
|
|
|
!---------------------!
|
|
|
|
|
! Compute self-energy !
|
|
|
|
|
!---------------------!
|
|
|
|
|
|
2021-12-17 13:36:26 +01:00
|
|
|
if(regularize) then
|
|
|
|
|
|
|
|
|
|
call unrestricted_regularized_self_energy_GF2_diag(nBas,nC,nO,nV,nR,eta,ERI_aaaa,ERI_aabb,ERI_bbbb,eHF,eHF,SigC,Z)
|
|
|
|
|
|
|
|
|
|
else
|
|
|
|
|
|
|
|
|
|
call unrestricted_self_energy_GF2_diag(nBas,nC,nO,nV,nR,eta,ERI_aaaa,ERI_aabb,ERI_bbbb,eHF,eHF,SigC,Z)
|
|
|
|
|
|
|
|
|
|
end if
|
2021-03-08 17:00:05 +01:00
|
|
|
|
|
|
|
|
!-----------------------------------!
|
|
|
|
|
! Solve the quasi-particle equation !
|
|
|
|
|
!-----------------------------------!
|
|
|
|
|
|
|
|
|
|
eGF2lin(:,:) = eHF(:,:) + Z(:,:)*SigC(:,:)
|
|
|
|
|
|
|
|
|
|
if(linearize) then
|
|
|
|
|
|
|
|
|
|
write(*,*) ' *** Quasiparticle energies obtained by linearization *** '
|
|
|
|
|
write(*,*)
|
|
|
|
|
|
|
|
|
|
eGF2(:,:) = eGF2lin(:,:)
|
|
|
|
|
|
|
|
|
|
else
|
|
|
|
|
|
|
|
|
|
! Find graphical solution of the QP equation
|
|
|
|
|
|
|
|
|
|
print*,'!!! Graphical solution NYI for UG0F2 !!!'
|
|
|
|
|
stop
|
|
|
|
|
|
|
|
|
|
end if
|
|
|
|
|
|
|
|
|
|
! Compute MP2 correlation energy
|
|
|
|
|
|
2021-10-04 16:41:09 +02:00
|
|
|
call UMP2(nBas,nC,nO,nV,nR,ERI_aaaa,ERI_aabb,ERI_bbbb,ENuc,EUHF,eGF2,Ec)
|
2021-03-08 17:00:05 +01:00
|
|
|
|
|
|
|
|
! Dump results
|
|
|
|
|
|
|
|
|
|
call print_UG0F2(nBas,nO,eHF,ENuc,EUHF,SigC,Z,eGF2,Ec)
|
|
|
|
|
|
|
|
|
|
! Perform BSE calculation
|
|
|
|
|
|
|
|
|
|
if(BSE) then
|
|
|
|
|
|
|
|
|
|
print*,'!!! BSE2 NYI for UG0F2 !!!'
|
|
|
|
|
|
|
|
|
|
end if
|
|
|
|
|
|
|
|
|
|
end subroutine UG0F2
|
