10
1
mirror of https://github.com/pfloos/quack synced 2024-12-25 13:53:41 +01:00
QuAcK/src/GW/ufG0W0.f90

383 lines
10 KiB
Fortran
Raw Normal View History

2023-04-20 17:00:34 +02:00
subroutine ufG0W0(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF,TDA_W)
2021-10-18 21:11:01 +02:00
! Unfold G0W0 equations
implicit none
include 'parameters.h'
! Input variables
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) :: ENuc
double precision,intent(in) :: ERHF
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
double precision,intent(in) :: eHF(nBas)
2023-04-20 17:00:34 +02:00
logical,intent(in) :: TDA_W
2021-10-18 21:11:01 +02:00
! Local variables
integer :: p
integer :: s
integer :: i,j,k,l
integer :: a,b,c,d
2023-04-20 17:00:34 +02:00
integer :: jb,kc,ia,ja
integer :: klc,kcd,ija,ijb,iab,jab
2021-10-18 21:11:01 +02:00
2023-04-20 17:00:34 +02:00
integer :: ispin
double precision :: EcRPA
2021-10-18 21:11:01 +02:00
integer :: n2h1p,n2p1h,nH
double precision,external :: Kronecker_delta
double precision,allocatable :: H(:,:)
double precision,allocatable :: cGW(:,:)
double precision,allocatable :: eGW(:)
double precision,allocatable :: Z(:)
2023-04-20 17:00:34 +02:00
double precision,allocatable :: OmRPA(:)
double precision,allocatable :: XpY_RPA(:,:)
double precision,allocatable :: XmY_RPA(:,:)
double precision,allocatable :: rho_RPA(:,:,:)
2021-10-18 21:11:01 +02:00
2022-01-17 08:02:11 +01:00
logical :: verbose = .true.
2022-02-16 21:27:35 +01:00
double precision,parameter :: cutoff1 = 0.0d0
2022-01-17 08:02:11 +01:00
double precision,parameter :: cutoff2 = 0.01d0
2021-10-18 21:11:01 +02:00
! Output variables
! Hello world
write(*,*)
write(*,*)'**********************************************'
write(*,*)'| Unfolded G0W0 calculation |'
write(*,*)'**********************************************'
write(*,*)
2023-04-20 17:00:34 +02:00
! Dimension of the supermatrix
2021-10-18 21:11:01 +02:00
write(*,*) 'Tamm-Dancoff approximation for dynamic screening by default!'
write(*,*)
! Dimension of the supermatrix
2023-04-20 17:00:34 +02:00
n2h1p = nO*nO*nV
2021-10-18 21:11:01 +02:00
n2p1h = nV*nV*nO
nH = 1 + n2h1p + n2p1h
2023-04-20 17:00:34 +02:00
! Memory allocation
2021-10-18 21:11:01 +02:00
allocate(H(nH,nH),cGW(nH,nH),eGW(nH),Z(nH))
2023-04-20 17:00:34 +02:00
! Initialization
2021-10-18 21:11:01 +02:00
H(:,:) = 0d0
2023-04-20 17:00:34 +02:00
p=nO !Compute only the HOMO!
if (TDA_W) then
! TDA for W
write(*,*) 'Tamm-Dancoff approximation'
write(*,*) 'No need to compute RPA quantities first'
write(*,*)
!---------------------------!
! Compute GW supermatrix !
!---------------------------!
! !
! | F V2h1p V2p1h | !
! | | !
! H = | V2h1p C2h1p 0 | !
! | | !
! | V2p1h 0 C2p1h | !
! !
!---------------------------!
!-------------!
! Block C2h1p !
!-------------!
ija = 0
do i=nC+1,nO
do j=nC+1,nO
do a=nO+1,nBas-nR
ija = ija + 1
klc = 0
do k=nC+1,nO
do l=nC+1,nO
do c=nO+1,nBas-nR
klc = klc + 1
H(1+ija,1+klc) &
= ((eHF(i) + eHF(j) - eHF(a))*Kronecker_delta(j,l)*Kronecker_delta(a,c) &
- 2d0*ERI(j,c,a,l))*Kronecker_delta(i,k)
end do
end do
end do
2021-10-18 21:11:01 +02:00
2023-04-20 17:00:34 +02:00
end do
2021-10-18 21:11:01 +02:00
end do
2023-04-20 17:00:34 +02:00
end do
!-------------!
! Block C2p1h !
!-------------!
iab = 0
do i=nC+1,nO
do a=nO+1,nBas-nR
do b=nO+1,nBas-nR
iab = iab + 1
kcd = 0
do k=nC+1,nO
do c=nO+1,nBas-nR
do d=nO+1,nBas-nR
kcd = kcd + 1
H(1+n2h1p+iab,1+n2h1p+kcd) &
= ((eHF(a) + eHF(b) - eHF(i))*Kronecker_delta(i,k)*Kronecker_delta(a,c) &
+ 2d0*ERI(a,k,i,c))*Kronecker_delta(b,d)
end do
end do
end do
end do
2021-10-18 21:11:01 +02:00
end do
2023-04-20 17:00:34 +02:00
end do
!---------!
! Block F !
!---------!
H(1,1) = eHF(p)
!-------------!
! Block V2h1p !
!-------------!
klc = 0
do k=nC+1,nO
do l=nC+1,nO
do c=nO+1,nBas-nR
klc = klc + 1
H(1 ,1+klc) = sqrt(2d0)*ERI(p,c,k,l)
H(1+klc,1 ) = sqrt(2d0)*ERI(p,c,k,l)
2021-10-18 21:11:01 +02:00
2023-04-20 17:00:34 +02:00
end do
end do
end do
2021-10-18 21:11:01 +02:00
2023-04-20 17:00:34 +02:00
!-------------!
! Block V2p1h !
!-------------!
kcd = 0
do k=nC+1,nO
2021-10-18 21:11:01 +02:00
do c=nO+1,nBas-nR
2023-04-20 17:00:34 +02:00
do d=nO+1,nBas-nR
kcd = kcd + 1
H(1 ,1+n2h1p+kcd) = sqrt(2d0)*ERI(p,k,d,c)
H(1+n2h1p+kcd,1 ) = sqrt(2d0)*ERI(p,k,d,c)
end do
2021-10-18 21:11:01 +02:00
end do
2023-04-20 17:00:34 +02:00
end do
else
! No TDA for W
write(*,*) 'NO Tamm-Dancoff approximation'
write(*,*) 'A prior RPA calculation will be done'
write(*,*)
!---------------------------!
! Compute GW supermatrix !
!---------------------------!
! !
! | F W2h1p W2p1h | !
! | | !
! H = | W2h1p D2h1p 0 | !
! | | !
! | W2p1h 0 D2p1h | !
! !
!---------------------------!
! Memory allocation !
allocate(OmRPA(nS),XpY_RPA(nS,nS),XmY_RPA(nS,nS),rho_RPA(nBas,nBas,nS))
! Spin manifold
ispin = 1
!-------------------!
! Compute screening !
!-------------------!
call linear_response(ispin,.true.,TDA_W,0d0,nBas,nC,nO,nV,nR,nS,1d0, &
eHF,ERI,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
!--------------------------!
! Compute spectral weights !
!--------------------------!
2023-07-04 10:51:03 +02:00
call GW_excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_RPA,rho_RPA)
2023-04-20 17:00:34 +02:00
!---------!
! Block F !
!---------!
H(1,1) = eHF(p)
!-------------!
! Block D2h1p !
!-------------!
ija = 0
do i=nC+1,nO
do ja=1,nS
ija = ija + 1
H(1+ija,1+ija) = eHF(i) - OmRPA(ja)
2021-10-18 21:11:01 +02:00
end do
2023-04-20 17:00:34 +02:00
end do
!-------------!
! Block W2h1p !
!-------------!
ija = 0
do i=nC+1,nO
do ja=1,nS
ija = ija + 1
H(1 ,1+ija) = sqrt(2d0)*rho_RPA(p,i,ja)
H(1+ija,1 ) = sqrt(2d0)*rho_RPA(p,i,ja)
end do
end do
!-------------!
! Block D2h1p !
!-------------!
iab = 0
do b=nO+1,nBas-nR
ia = 0
do i=nC+1,nO
do a=nO+1,nBas-nR
ia = ia + 1
iab = iab + 1
H(1+n2h1p+iab,1+n2h1p+iab) = eHF(b) + OmRPA(ia)
end do
end do
end do
!-------------!
! Block W2p1h !
!-------------!
iab = 0
do b=nO+1,nBas-nR
ia = 0
do i=nC+1,nO
do a=nO+1,nBas-nR
ia = ia + 1
iab = iab + 1
H(1 ,1+n2h1p+iab) = sqrt(2d0)*rho_RPA(p,b,ia)
H(1+n2h1p+iab,1 ) = sqrt(2d0)*rho_RPA(p,b,ia)
end do
end do
end do
end if
2021-10-18 21:11:01 +02:00
!-------------------------!
! Diagonalize supermatrix !
!-------------------------!
cGW(:,:) = H(:,:)
call diagonalize_matrix(nH,cGW,eGW)
!-----------------!
! Compute weights !
!-----------------!
do s=1,nH
2022-01-17 08:02:11 +01:00
Z(s) = cGW(1,s)**2
2021-10-18 21:11:01 +02:00
end do
!--------------!
! Dump results !
!--------------!
write(*,*)'-------------------------------------------'
write(*,'(A35,I3)')' G0W0 energies (eV) for orbital ',p
write(*,*)'-------------------------------------------'
write(*,'(1X,A1,1X,A3,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X)') &
'|','#','|','e_QP (eV)','|','Z','|'
write(*,*)'-------------------------------------------'
do s=1,nH
write(*,'(1X,A1,1X,I3,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X)') &
'|',s,'|',eGW(s)*HaToeV,'|',Z(s),'|'
enddo
write(*,*)'-------------------------------------------'
write(*,*)
2022-01-17 08:02:11 +01:00
if(verbose) then
do s=1,nH
if(Z(s) > cutoff1) then
write(*,*)'*************************************************************'
write(*,'(1X,A20,I3,A6,I3)')'Vector for orbital ',p,' and #',s
write(*,'(1X,A7,F10.6,A13,F10.6,1X)')' e_QP = ',eGW(s)*HaToeV,' eV and Z = ',Z(s)
write(*,*)'*************************************************************'
write(*,'(1X,A20,1X,A20,1X,A15,1X)') &
' Configuration ',' Coefficient ',' Weight '
write(*,*)'*************************************************************'
if(p <= nO) &
write(*,'(1X,A7,I3,A16,1X,F15.6,1X,F15.6)') &
' (',p,') ',cGW(1,s),cGW(1,s)**2
if(p > nO) &
write(*,'(1X,A16,I3,A7,1X,F15.6,1X,F15.6)') &
' (',p,') ',cGW(1,s),cGW(1,s)**2
klc = 0
do k=nC+1,nO
do l=nC+1,nO
do c=nO+1,nBas-nR
klc = klc + 1
2022-02-18 16:29:17 +01:00
2023-04-12 22:29:10 +02:00
if(abs(cGW(1+klc,s)) > cutoff2) &
2022-01-17 08:02:11 +01:00
write(*,'(1X,A3,I3,A1,I3,A6,I3,A7,1X,F15.6,1X,F15.6)') &
' (',k,',',l,') -> (',c,') ',cGW(1+klc,s),cGW(1+klc,s)**2
end do
end do
end do
kcd = 0
do k=nC+1,nO
do c=nO+1,nBas-nR
do d=nO+1,nBas-nR
kcd = kcd + 1
2023-04-20 17:00:34 +02:00
if(abs(cGW(1+n2h1p+kcd,s)) > cutoff2) &
2022-01-17 08:02:11 +01:00
write(*,'(1X,A7,I3,A6,I3,A1,I3,A3,1X,F15.6,1X,F15.6)') &
' (',k,') -> (',c,',',d,') ',cGW(1+n2h1p+kcd,s),cGW(1+n2h1p+kcd,s)**2
2023-04-20 17:00:34 +02:00
2022-01-17 08:02:11 +01:00
end do
end do
end do
write(*,*)'*************************************************************'
write(*,*)
end if
end do
end if
2021-10-18 21:11:01 +02:00
end subroutine ufG0W0