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mirror of https://github.com/pfloos/quack synced 2024-12-23 04:43:42 +01:00

remove soG0T0

This commit is contained in:
Pierre-Francois Loos 2020-04-13 11:35:32 +02:00
parent b96ea676fd
commit 26aa96f1e1
4 changed files with 0 additions and 329 deletions

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@ -1,82 +0,0 @@
subroutine excitation_density_Tmatrix_so(nBas,nC,nO,nV,nR,nOO,nVV,ERI,X1,Y1,rho1,X2,Y2,rho2)
! Compute excitation densities for T-matrix self-energy
implicit none
! Input variables
integer,intent(in) :: nBas,nC,nO,nV,nR,nOO,nVV
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
double precision,intent(in) :: X1(nVV,nVV)
double precision,intent(in) :: Y1(nOO,nVV)
double precision,intent(in) :: X2(nVV,nOO)
double precision,intent(in) :: Y2(nOO,nOO)
! Local variables
integer :: i,j,k,l
integer :: a,b,c,d
integer :: p
integer :: ab,cd,ij,kl
double precision,external :: Kronecker_delta
! Output variables
double precision,intent(out) :: rho1(nBas,nO,nVV)
double precision,intent(out) :: rho2(nBas,nV,nOO)
! Initialization
rho1(:,:,:) = 0d0
rho2(:,:,:) = 0d0
do p=nC+1,nBas-nR
do i=nC+1,nO
do ab=1,nVV
cd = 0
do c=nO+1,nBas-nR
do d=c+1,nBas-nR
cd = cd + 1
rho1(p,i,ab) = rho1(p,i,ab) + (ERI(p,i,c,d) - ERI(p,i,d,c))*X1(cd,ab)
end do
end do
kl = 0
do k=nC+1,nO
do l=k+1,nO
kl = kl + 1
rho1(p,i,ab) = rho1(p,i,ab) + (ERI(p,i,k,l) - ERI(p,i,l,k))*Y1(kl,ab)
end do
end do
end do
end do
do a=1,nV-nR
do ij=1,nOO
cd = 0
do c=nO+1,nBas-nR
do d=c+1,nBas-nR
cd = cd + 1
rho2(p,a,ij) = rho2(p,a,ij) + (ERI(p,nO+a,c,d) - ERI(p,nO+a,d,c))*X2(cd,ij)
end do
end do
kl = 0
do k=nC+1,nO
do l=k+1,nO
kl = kl + 1
rho2(p,a,ij) = rho2(p,a,ij) + (ERI(p,nO+a,k,l) - ERI(p,nO+a,l,k))*Y2(kl,ij)
end do
end do
end do
end do
end do
end subroutine excitation_density_Tmatrix_so

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subroutine renormalization_factor_Tmatrix_so(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,rho1,Omega2,rho2,Z)
! Compute renormalization factor of the T-matrix self-energy
implicit none
include 'parameters.h'
! Input variables
double precision,intent(in) :: eta
integer,intent(in) :: nBas,nC,nO,nV,nR
integer,intent(in) :: nOO
integer,intent(in) :: nVV
double precision,intent(in) :: e(nBas)
double precision,intent(in) :: Omega1(nVV)
double precision,intent(in) :: rho1(nBas,nO,nVV)
double precision,intent(in) :: Omega2(nOO)
double precision,intent(in) :: rho2(nBas,nV,nOO)
! Local variables
integer :: i,j,k,l,a,b,c,d,p,cd,kl
double precision :: eps
! Output variables
double precision,intent(out) :: Z(nBas)
! Initialize
Z(:) = 0d0
!----------------------------------------------
! T-matrix renormalization factor in the spinorbital basis
!----------------------------------------------
! Occupied part of the T-matrix self-energy
do p=nC+1,nBas-nR
do i=nC+1,nO
do cd=1,nVV
eps = e(p) + e(i) - Omega1(cd)
Z(p) = Z(p) + (rho1(p,i,cd)/eps)**2
enddo
enddo
enddo
! Virtual part of the T-matrix self-energy
do p=nC+1,nBas-nR
do a=1,nV-nR
do kl=1,nOO
eps = e(p) + e(nO+a) - Omega2(kl)
Z(p) = Z(p) + (rho2(p,a,kl)/eps)**2
enddo
enddo
enddo
! Compute renormalization factor from derivative of SigT
Z(:) = 1d0/(1d0 + Z(:))
end subroutine renormalization_factor_Tmatrix_so

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subroutine self_energy_Tmatrix_diag_so(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,rho1,Omega2,rho2,SigT)
! Compute diagonal of the correlation part of the T-matrix self-energy
implicit none
include 'parameters.h'
! Input variables
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) :: nOO
integer,intent(in) :: nVV
double precision,intent(in) :: e(nBas)
double precision,intent(in) :: Omega1(nVV)
double precision,intent(in) :: rho1(nBas,nO,nVV)
double precision,intent(in) :: Omega2(nOO)
double precision,intent(in) :: rho2(nBas,nV,nOO)
! Local variables
integer :: i,j,k,l,a,b,c,d,p,cd,kl
double precision :: eps
! Output variables
double precision,intent(out) :: SigT(nBas)
! Initialize
SigT(:) = 0d0
!----------------------------------------------
! T-matrix self-energy in the spinorbital basis
!----------------------------------------------
! Occupied part of the T-matrix self-energy
do p=nC+1,nBas-nR
do i=nC+1,nO
do cd=1,nVV
eps = e(p) + e(i) - Omega1(cd)
SigT(p) = SigT(p) + rho1(p,i,cd)**2/eps
enddo
enddo
enddo
! Virtual part of the T-matrix self-energy
do p=nC+1,nBas-nR
do a=1,nV-nR
do kl=1,nOO
eps = e(p) + e(nO+a) - Omega2(kl)
SigT(p) = SigT(p) + rho2(p,a,kl)**2/eps
enddo
enddo
enddo
end subroutine self_energy_Tmatrix_diag_so

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subroutine soG0T0(eta,nBas,nC,nO,nV,nR,ENuc,ERHF,ERI,eHF)
! Perform G0W0 calculation with a T-matrix self-energy (G0T0) in the spinorbital basis
implicit none
include 'parameters.h'
! Input variables
double precision,intent(in) :: eta
integer,intent(in) :: nBas,nC,nO,nV,nR
double precision,intent(in) :: ENuc
double precision,intent(in) :: ERHF
double precision,intent(in) :: eHF(nBas)
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
! Local variables
integer :: ispin
integer :: nOO
integer :: nVV
double precision :: EcRPA
integer :: nBas2,nC2,nO2,nV2,nR2
double precision,allocatable :: Omega1(:)
double precision,allocatable :: X1(:,:)
double precision,allocatable :: Y1(:,:)
double precision,allocatable :: rho1(:,:,:)
double precision,allocatable :: Omega2(:)
double precision,allocatable :: X2(:,:)
double precision,allocatable :: Y2(:,:)
double precision,allocatable :: rho2(:,:,:)
double precision,allocatable :: SigT(:)
double precision,allocatable :: Z(:)
double precision,allocatable :: eG0T0(:)
double precision,allocatable :: seHF(:)
double precision,allocatable :: sERI(:,:,:,:)
! Hello world
write(*,*)
write(*,*)'************************************************'
write(*,*)'| One-shot soG0T0 calculation |'
write(*,*)'************************************************'
write(*,*)
! Define occupied and virtual spaces
nBas2 = 2*nBas
nO2 = 2*nO
nV2 = 2*nV
nC2 = 2*nC
nR2 = 2*nR
! Spatial to spin orbitals
allocate(seHF(nBas2),sERI(nBas2,nBas2,nBas2,nBas2))
call spatial_to_spin_MO_energy(nBas,eHF,nBas2,seHF)
call spatial_to_spin_ERI(nBas,ERI,nBas2,sERI)
! Dimensions of the rr-RPA linear reponse matrices
nOO = nO2*(nO2 - 1)/2
nVV = nV2*(nV2 - 1)/2
! Memory allocation
allocate(Omega1(nVV),X1(nVV,nVV),Y1(nOO,nVV), &
Omega2(nOO),X2(nVV,nOO),Y2(nOO,nOO), &
rho1(nBas2,nO2,nVV),rho2(nBas2,nV2,nOO), &
eG0T0(nBas2),SigT(nBas2),Z(nBas2))
!----------------------------------------------
! Spinorbital basis
!----------------------------------------------
ispin = 4
! Compute linear response
call linear_response_pp(ispin,.true.,.false.,nBas2,nC2,nO2,nV2,nR2,nOO,nVV,seHF(:),sERI(:,:,:,:), &
Omega1(:),X1(:,:),Y1(:,:),Omega2(:),X2(:,:),Y2(:,:), &
EcRPA)
call print_excitation('pp-RPA (N+2)',ispin,nVV,Omega1(:))
call print_excitation('pp-RPA (N-2)',ispin,nOO,Omega2(:))
! Compute excitation densities for the T-matrix
call excitation_density_Tmatrix_so(nBas2,nC2,nO2,nV2,nR2,nOO,nVV,sERI(:,:,:,:), &
X1(:,:),Y1(:,:),rho1(:,:,:),X2(:,:),Y2(:,:),rho2(:,:,:))
!----------------------------------------------
! Compute T-matrix version of the self-energy
!----------------------------------------------
call self_energy_Tmatrix_diag_so(eta,nBas2,nC2,nO2,nV2,nR2,nOO,nVV,seHF(:), &
Omega1(:),rho1(:,:,:),Omega2(:),rho2(:,:,:), &
SigT(:))
! Compute renormalization factor for T-matrix self-energy
call renormalization_factor_Tmatrix_so(eta,nBas2,nC2,nO2,nV2,nR2,nOO,nVV,seHF(:), &
Omega1(:),rho1(:,:,:),Omega2(:),rho2(:,:,:), &
Z(:))
!----------------------------------------------
! Solve the quasi-particle equation
!----------------------------------------------
eG0T0(:) = seHF(:) + SigT(:)
! eG0T0(:) = seHF(:) + Z(:)*SigT(:)
!----------------------------------------------
! Dump results
!----------------------------------------------
call print_G0T0(nBas2,nO2,seHF(:),ENuc,ERHF,SigT(:),Z(:),eG0T0(:),EcRPA)
end subroutine soG0T0