mirror of
https://github.com/pfloos/quack
synced 2024-06-17 10:45:30 +02:00
T-matrix self-energy
This commit is contained in:
parent
6ca04d4b44
commit
a5047e9b1a
|
|
@ -1,7 +1,7 @@
|
|||
# RHF UHF MOM
|
||||
T F F
|
||||
# MP2 MP3 MP2-F12
|
||||
F F F
|
||||
T F F
|
||||
# CCD CCSD CCSD(T)
|
||||
F F F
|
||||
# CIS TDHF ppRPA ADC
|
||||
|
|
|
|||
|
|
@ -5,7 +5,7 @@
|
|||
# CC: maxSCF thresh DIIS n_diis
|
||||
64 0.00001 F 1
|
||||
# CIS/TDHF/BSE: singlet triplet
|
||||
T T
|
||||
T F
|
||||
# GF: maxSCF thresh DIIS n_diis renormalization
|
||||
64 0.00001 T 10 3
|
||||
# GW: maxSCF thresh DIIS n_diis COHSEX SOSEX BSE TDA G0W GW0 linearize eta
|
||||
|
|
|
|||
|
|
@ -408,7 +408,7 @@ program QuAcK
|
|||
if(doppRPA) then
|
||||
|
||||
call cpu_time(start_ppRPA)
|
||||
call ppRPA(singlet_manifold,triplet_manifold,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO_basis,eHF)
|
||||
call ppRPA(singlet_manifold,triplet_manifold,nBas,nC,nO,nV,nR,ENuc,ERHF,ERI_MO_basis,eHF)
|
||||
call cpu_time(end_ppRPA)
|
||||
|
||||
t_ppRPA = end_ppRPA - start_ppRPA
|
||||
|
|
|
|||
77
src/QuAcK/excitation_density_Tmatrix.f90
Normal file
77
src/QuAcK/excitation_density_Tmatrix.f90
Normal file
|
|
@ -0,0 +1,77 @@
|
|||
subroutine excitation_density_Tmatrix(nBas,nC,nO,nR,nOO,nVV,ERI,X1,Y1,X2,Y2,rho1,rho2)
|
||||
|
||||
! Compute excitation densities for T-matrix self-energy
|
||||
|
||||
implicit none
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: nBas,nC,nO,nR,nOO,nVV
|
||||
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(out) :: X1(nVV,nVV)
|
||||
double precision,intent(out) :: Y1(nOO,nVV)
|
||||
double precision,intent(out) :: X2(nVV,nOO)
|
||||
double precision,intent(out) :: Y2(nOO,nOO)
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: i,j,k,l
|
||||
integer :: a,b,c,d
|
||||
integer :: p
|
||||
integer :: ab,cd,ij,kl
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: rho1(nBas,nBas,nVV)
|
||||
double precision,intent(out) :: rho2(nBas,nBas,nOO)
|
||||
|
||||
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)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
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)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
enddo
|
||||
enddo
|
||||
|
||||
do a=nO+1,nBas-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,a,c,d) - ERI(p,a,d,c))*X2(cd,ij)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
kl = 0
|
||||
do k=nC+1,nO
|
||||
do l=k+1,nO
|
||||
kl = kl + 1
|
||||
rho1(p,a,ij) = rho1(p,a,ij) + (ERI(p,a,k,l) - ERI(p,a,l,k))*Y2(kl,ij)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
end subroutine excitation_density_Tmatrix
|
||||
88
src/QuAcK/linear_response_ph.f90
Normal file
88
src/QuAcK/linear_response_ph.f90
Normal file
|
|
@ -0,0 +1,88 @@
|
|||
subroutine linear_response_ph(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,e,ERI,rho,Ec_phRPA,Omega,XpY)
|
||||
|
||||
! Compute the p-h channel of the linear response
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
logical,intent(in) :: dRPA,TDA,BSE
|
||||
integer,intent(in) :: ispin,nBas,nC,nO,nV,nR,nS
|
||||
double precision,intent(in) :: e(nBas),ERI(nBas,nBas,nBas,nBas),rho(nBas,nBas,nS)
|
||||
|
||||
! Local variables
|
||||
|
||||
double precision,external :: trace_matrix
|
||||
double precision,allocatable :: A(:,:),B(:,:),M(:,:),w(:)
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: Ec_phRPA
|
||||
double precision,intent(out) :: Omega(nS),XpY(nS,nS)
|
||||
|
||||
|
||||
! Memory allocation
|
||||
|
||||
allocate(A(nS,nS),B(nS,nS),M(2*nS,2*nS),w(2*nS))
|
||||
|
||||
! Build A and B matrices
|
||||
|
||||
call linear_response_A_matrix(ispin,dRPA,nBas,nC,nO,nV,nR,nS,e,ERI,A)
|
||||
if(BSE) call Bethe_Salpeter_A_matrix(nBas,nC,nO,nV,nR,nS,ERI,Omega,rho,A)
|
||||
|
||||
! Tamm-Dancoff approximation
|
||||
|
||||
B(:,:) = 0d0
|
||||
if(.not. TDA) then
|
||||
|
||||
call linear_response_B_matrix(ispin,dRPA,nBas,nC,nO,nV,nR,nS,ERI,B)
|
||||
if(BSE) call Bethe_Salpeter_B_matrix(nBas,nC,nO,nV,nR,nS,ERI,Omega,rho,B)
|
||||
|
||||
endif
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Solve the p-h eigenproblem
|
||||
!------------------------------------------------------------------------
|
||||
!
|
||||
! | +A +B | | X Y | | w 0 | | X Y |
|
||||
! | | | | = | | | |
|
||||
! | -B -A | | Y X | | 0 -w | | Y X |
|
||||
!
|
||||
|
||||
! Diagonal blocks
|
||||
|
||||
M(1:nS,1:nS) = +A(1:nS,1:nS)
|
||||
M(nS+1:2*nS,nS+1:2*nS) = -A(1:nS,1:nS)
|
||||
|
||||
|
||||
! Off-diagonal blocks
|
||||
|
||||
M(1:nS,nS+1:2*nS) = -B(1:nS,1:nS)
|
||||
M(nS+1:2*nS,1:nS) = +B(1:nS,1:nS)
|
||||
|
||||
! Diagonalize the p-h matrix
|
||||
|
||||
call diagonalize_matrix(2*nS,M(:,:),w(:))
|
||||
|
||||
Omega(1:nS) = w(nS+1:2*nS)
|
||||
|
||||
! Build X+Y
|
||||
|
||||
XpY(1:nS,1:nS) = M(nS+1:2*nS,1:nS) + M(nS+1:2*nS,nS+1:2*nS)
|
||||
|
||||
call DA(nS,1d0/sqrt(Omega),XpY)
|
||||
|
||||
! print*,'X+Y'
|
||||
! call matout(nS,nS,XpY)
|
||||
|
||||
! print*,'RPA excitations'
|
||||
call matout(2*nS,1,w(:))
|
||||
|
||||
! Compute the RPA correlation energy
|
||||
|
||||
Ec_phRPA = 0.5d0*(sum(Omega) - trace_matrix(nS,A))
|
||||
|
||||
print*,'Ec_phRPA = ',Ec_phRPA
|
||||
|
||||
end subroutine linear_response_ph
|
||||
|
|
@ -1,4 +1,5 @@
|
|||
subroutine linear_response_pp(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,e,ERI,rho,Ec_ppRPA)
|
||||
subroutine linear_response_pp(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI, &
|
||||
Omega1,X1,Y1,Omega2,X2,Y2,Ec_ppRPA)
|
||||
|
||||
! Compute the p-p channel of the linear response: see Scueria et al. JCP 139, 104113 (2013)
|
||||
|
||||
|
|
@ -10,42 +11,35 @@ subroutine linear_response_pp(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,e,ERI,rho,E
|
|||
logical,intent(in) :: dRPA
|
||||
logical,intent(in) :: TDA
|
||||
logical,intent(in) :: BSE
|
||||
integer,intent(in) :: ispin,nBas,nC,nO,nV,nR,nS
|
||||
integer,intent(in) :: ispin,nBas,nC,nO,nV,nR
|
||||
integer,intent(in) :: nOO
|
||||
integer,intent(in) :: nVV
|
||||
double precision,intent(in) :: e(nBas)
|
||||
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: rho(nBas,nBas,nS)
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: nOO
|
||||
integer :: nVV
|
||||
double precision :: trace_matrix
|
||||
double precision,allocatable :: B(:,:)
|
||||
double precision,allocatable :: C(:,:)
|
||||
double precision,allocatable :: D(:,:)
|
||||
double precision,allocatable :: M(:,:)
|
||||
double precision,allocatable :: Z(:,:)
|
||||
double precision,allocatable :: w(:)
|
||||
double precision,allocatable :: w1(:)
|
||||
double precision,allocatable :: w2(:)
|
||||
double precision,allocatable :: X1(:,:)
|
||||
double precision,allocatable :: Y1(:,:)
|
||||
double precision,allocatable :: X2(:,:)
|
||||
double precision,allocatable :: Y2(:,:)
|
||||
double precision,allocatable :: Omega(:)
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: Omega1(nVV)
|
||||
double precision,intent(out) :: X1(nVV,nVV)
|
||||
double precision,intent(out) :: Y1(nOO,nVV)
|
||||
double precision,intent(out) :: Omega2(nOO)
|
||||
double precision,intent(out) :: X2(nVV,nOO)
|
||||
double precision,intent(out) :: Y2(nOO,nOO)
|
||||
double precision,intent(out) :: Ec_ppRPA
|
||||
|
||||
! Useful quantities
|
||||
|
||||
nOO = nO*(nO-1)/2
|
||||
nVV = nV*(nV-1)/2
|
||||
|
||||
! Memory allocation
|
||||
|
||||
allocate(B(nVV,nOO),C(nVV,nVV),D(nOO,nOO),M(nOO+nVV,nOO+nVV),Z(nOO+nVV,nOO+nVV),w(nOO+nVV), &
|
||||
w1(nVV),w2(nOO),X1(nVV,nVV),Y1(nVV,nOO),X2(nOO,nVV),Y2(nOO,nOO))
|
||||
allocate(B(nVV,nOO),C(nVV,nVV),D(nOO,nOO),M(nOO+nVV,nOO+nVV),Z(nOO+nVV,nOO+nVV),Omega(nOO+nVV))
|
||||
|
||||
! Build B, C and D matrices for the pp channel
|
||||
|
||||
|
|
@ -78,32 +72,31 @@ subroutine linear_response_pp(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,e,ERI,rho,E
|
|||
! Diagonalize the p-h matrix
|
||||
|
||||
Z(:,:) = M(:,:)
|
||||
call diagonalize_matrix(nOO+nVV,Z(:,:),w(:))
|
||||
call diagonalize_matrix(nOO+nVV,Z(:,:),Omega(:))
|
||||
|
||||
write(*,*) 'pp-RPA excitation energies'
|
||||
call matout(nOO+nVV,1,w(:))
|
||||
write(*,*)
|
||||
! write(*,*) 'pp-RPA excitation energies'
|
||||
! call matout(nOO+nVV,1,Omega(:))
|
||||
! write(*,*)
|
||||
|
||||
! Split the various quantities in p-p and h-h parts
|
||||
|
||||
w1(:) = w(nOO+1:nOO+nVV)
|
||||
w2(:) = w(1:nOO)
|
||||
Omega1(:) = Omega(nOO+1:nOO+nVV)
|
||||
Omega2(:) = Omega(1:nOO)
|
||||
|
||||
X1(:,:) = Z(nOO+1:nOO+nVV, 1:nVV )
|
||||
Y1(:,:) = Z(nOO+1:nOO+nVV,nVV+1:nOO+nVV)
|
||||
X2(:,:) = Z( 1:nOO , 1:nVV )
|
||||
Y2(:,:) = Z( 1:nOO ,nVV+1:nOO+nVV)
|
||||
X1(:,:) = Z(nOO+1:nOO+nVV,nOO+1:nOO+nVV)
|
||||
Y1(:,:) = Z( 1:nOO ,nOO+1:nOO+nVV)
|
||||
X2(:,:) = Z(nOO+1:nOO+nVV, 1:nOO )
|
||||
Y2(:,:) = Z( 1:nOO ,nOO+1:nOO+nVV)
|
||||
|
||||
if(minval(w1(:)) < 0d0) call print_warning('You may have instabilities in pp-RPA!!')
|
||||
if(maxval(w2(:)) > 0d0) call print_warning('You may have instabilities in pp-RPA!!')
|
||||
if(minval(Omega1(:)) < 0d0) call print_warning('You may have instabilities in pp-RPA!!')
|
||||
if(maxval(Omega2(:)) > 0d0) call print_warning('You may have instabilities in pp-RPA!!')
|
||||
|
||||
! Compute the RPA correlation energy
|
||||
|
||||
Ec_ppRPA = 0.5d0*( sum(w1(:)) - sum(w2(:)) - trace_matrix(nVV,C(:,:)) - trace_matrix(nOO,D(:,:)) )
|
||||
Ec_ppRPA = 0.5d0*( sum(Omega1(:)) - sum(Omega2(:)) - trace_matrix(nVV,C(:,:)) - trace_matrix(nOO,D(:,:)) )
|
||||
|
||||
print*,'Ec(pp-RPA) = ',Ec_ppRPA
|
||||
print*,'Ec(pp-RPA) = ',0.5d0*( sum(abs(w(:))) - trace_matrix(nVV*nOO,M(:,:)))
|
||||
print*,'Ec(pp-RPA) = ',+sum(w1(:)) - trace_matrix(nVV,C(:,:))
|
||||
print*,'Ec(pp-RPA) = ',-sum(w2(:)) - trace_matrix(nOO,D(:,:))
|
||||
print*,'Ec(pp-RPA) = ',+sum(Omega1(:)) - trace_matrix(nVV,C(:,:))
|
||||
print*,'Ec(pp-RPA) = ',-sum(Omega2(:)) - trace_matrix(nOO,D(:,:))
|
||||
|
||||
end subroutine linear_response_pp
|
||||
|
|
|
|||
|
|
@ -1,4 +1,4 @@
|
|||
subroutine ppRPA(singlet_manifold,triplet_manifold,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,e)
|
||||
subroutine ppRPA(singlet_manifold,triplet_manifold,nBas,nC,nO,nV,nR,ENuc,ERHF,ERI,e)
|
||||
|
||||
! Perform pp-RPA calculation
|
||||
|
||||
|
|
@ -14,7 +14,6 @@ subroutine ppRPA(singlet_manifold,triplet_manifold,nBas,nC,nO,nV,nR,nS,ENuc,ERHF
|
|||
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) :: e(nBas)
|
||||
|
|
@ -26,10 +25,15 @@ subroutine ppRPA(singlet_manifold,triplet_manifold,nBas,nC,nO,nV,nR,nS,ENuc,ERHF
|
|||
logical :: TDA
|
||||
logical :: BSE
|
||||
integer :: ispin
|
||||
double precision,allocatable :: Omega(:,:)
|
||||
double precision,allocatable :: XpY(:,:,:)
|
||||
integer :: nOO
|
||||
integer :: nVV
|
||||
double precision,allocatable :: Omega1(:,:)
|
||||
double precision,allocatable :: X1(:,:,:)
|
||||
double precision,allocatable :: Y1(:,:,:)
|
||||
double precision,allocatable :: Omega2(:,:)
|
||||
double precision,allocatable :: X2(:,:,:)
|
||||
double precision,allocatable :: Y2(:,:,:)
|
||||
|
||||
double precision :: rho
|
||||
double precision :: Ec_ppRPA(nspin)
|
||||
|
||||
! Hello world
|
||||
|
|
@ -40,6 +44,11 @@ subroutine ppRPA(singlet_manifold,triplet_manifold,nBas,nC,nO,nV,nR,nS,ENuc,ERHF
|
|||
write(*,*)'****************************************'
|
||||
write(*,*)
|
||||
|
||||
! Useful quantities
|
||||
|
||||
nOO = nO*(nO-1)/2
|
||||
nVV = nV*(nV-1)/2
|
||||
|
||||
! Initialization
|
||||
|
||||
Ec_ppRPA(:) = 0d0
|
||||
|
|
@ -58,7 +67,8 @@ subroutine ppRPA(singlet_manifold,triplet_manifold,nBas,nC,nO,nV,nR,nS,ENuc,ERHF
|
|||
|
||||
! Memory allocation
|
||||
|
||||
allocate(Omega(nS,nspin),XpY(nS,nS,nspin))
|
||||
allocate(Omega1(nVV,nspin),X1(nVV,nVV,nspin),Y1(nOO,nVV,nspin), &
|
||||
Omega2(nOO,nspin),X2(nVV,nOO,nspin),Y2(nOO,nOO,nspin))
|
||||
|
||||
! Singlet manifold
|
||||
|
||||
|
|
@ -66,9 +76,12 @@ subroutine ppRPA(singlet_manifold,triplet_manifold,nBas,nC,nO,nV,nR,nS,ENuc,ERHF
|
|||
|
||||
ispin = 1
|
||||
|
||||
call linear_response_pp(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,e,ERI,rho, &
|
||||
Ec_ppRPA)
|
||||
! call print_excitation('pp-RPA ',ispin,nS,Omega(:,ispin))
|
||||
call linear_response_pp(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI, &
|
||||
Omega1(:,ispin),X1(:,:,ispin),Y1(:,:,ispin), &
|
||||
Omega2(:,ispin),X2(:,:,ispin),Y2(:,:,ispin), &
|
||||
Ec_ppRPA(ispin))
|
||||
call print_excitation('pp-RPA (N+2)',ispin,nVV,Omega1(:,ispin))
|
||||
call print_excitation('pp-RPA (N-2)',ispin,nOO,Omega2(:,ispin))
|
||||
|
||||
endif
|
||||
|
||||
|
|
@ -78,9 +91,12 @@ subroutine ppRPA(singlet_manifold,triplet_manifold,nBas,nC,nO,nV,nR,nS,ENuc,ERHF
|
|||
|
||||
ispin = 2
|
||||
|
||||
call linear_response_pp(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,e,ERI,rho, &
|
||||
Ec_ppRPA)
|
||||
! call print_excitation('pp-RPA ',ispin,nS,Omega(:,ispin))
|
||||
call linear_response_pp(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI, &
|
||||
Omega1(:,ispin),X1(:,:,ispin),Y1(:,:,ispin), &
|
||||
Omega2(:,ispin),X2(:,:,ispin),Y2(:,:,ispin), &
|
||||
Ec_ppRPA(ispin))
|
||||
call print_excitation('pp-RPA (N+2)',ispin,nVV,Omega1(:,ispin))
|
||||
call print_excitation('pp-RPA (N-2)',ispin,nOO,Omega2(:,ispin))
|
||||
|
||||
endif
|
||||
|
||||
|
|
|
|||
|
|
@ -7,7 +7,7 @@ subroutine print_excitation(method,ispin,nS,Omega)
|
|||
|
||||
! Input variables
|
||||
|
||||
character*5,intent(in) :: method
|
||||
character*12,intent(in) :: method
|
||||
integer,intent(in) :: ispin,nS
|
||||
double precision,intent(in) :: Omega(nS)
|
||||
|
||||
|
|
@ -22,7 +22,7 @@ subroutine print_excitation(method,ispin,nS,Omega)
|
|||
|
||||
write(*,*)
|
||||
write(*,*)'-------------------------------------------------------------'
|
||||
write(*,'(1X,A1,1X,A4,A14,A7,A9,A25)')'|',method,' calculation: ',spin_manifold,' manifold',' |'
|
||||
write(*,'(1X,A1,1X,A14,A14,A7,A9,A15)')'|',method,' calculation: ',spin_manifold,' manifold',' |'
|
||||
write(*,*)'-------------------------------------------------------------'
|
||||
write(*,'(1X,A1,1X,A5,1X,A1,1X,A23,1X,A1,1X,A23,1X,A1,1X)') &
|
||||
'|','State','|',' Excitation energy (au) ','|',' Excitation energy (eV) ','|'
|
||||
|
|
|
|||
65
src/QuAcK/renormalization_factor_Tmatrix.f90
Normal file
65
src/QuAcK/renormalization_factor_Tmatrix.f90
Normal file
|
|
@ -0,0 +1,65 @@
|
|||
subroutine renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,Omega2,rho1,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,nOO,nVV
|
||||
double precision,intent(in) :: e(nBas)
|
||||
double precision,intent(in) :: Omega1(nVV)
|
||||
double precision,intent(in) :: rho1(nBas,nBas,nVV)
|
||||
double precision,intent(in) :: Omega2(nOO)
|
||||
double precision,intent(in) :: rho2(nBas,nBas,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
|
||||
|
||||
! Occupied part of the T-matrix self-energy
|
||||
|
||||
do p=nC+1,nBas-nR
|
||||
do i=nC+1,nO
|
||||
cd = 0
|
||||
do c=nO+1,nBas-nR
|
||||
do d=c+1,nBas-nR
|
||||
cd = cd + 1
|
||||
eps = e(p) + e(i) - Omega1(cd)
|
||||
Z(p) = Z(p) - 2d0*rho1(p,i,cd)**2*eps/(eps**2 + eta**2)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
! Virtual part of the T-matrix self-energy
|
||||
|
||||
do p=nC+1,nBas-nR
|
||||
do a=nO+1,nBas-nR
|
||||
kl = 0
|
||||
do k=nC+1,nO
|
||||
do l=k+1,nO
|
||||
kl = kl + 1
|
||||
eps = e(p) + e(a) - Omega2(kl)
|
||||
Z(p) = Z(p) - 2d0*rho2(p,a,kl)**2*(eps/(eps**2 + eta**2))**2
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
! Compute renormalization factor from derivative of SigT
|
||||
|
||||
Z(:) = 1d0/(1d0 - Z(:))
|
||||
|
||||
end subroutine renormalization_factor_Tmatrix
|
||||
71
src/QuAcK/self_energy_Tmatrix.f90
Normal file
71
src/QuAcK/self_energy_Tmatrix.f90
Normal file
|
|
@ -0,0 +1,71 @@
|
|||
subroutine self_energy_Tmatrix(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,Omega2,rho1,rho2,SigT)
|
||||
|
||||
! Compute 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,nBas,nVV)
|
||||
double precision,intent(in) :: Omega2(nOO)
|
||||
double precision,intent(in) :: rho2(nBas,nBas,nOO)
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: i,j,k,l,a,b,c,d,p,q,cd,kl
|
||||
double precision :: eps
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: SigT(nBas,nBas)
|
||||
|
||||
! Initialize
|
||||
|
||||
SigT = 0d0
|
||||
|
||||
! Occupied part of the T-matrix self-energy
|
||||
|
||||
do p=nC+1,nBas-nR
|
||||
do q=nC+1,nBas-nR
|
||||
do i=nC+1,nO
|
||||
cd = 0
|
||||
do c=nO+1,nBas-nR
|
||||
do d=c+1,nBas-nR
|
||||
cd = cd + 1
|
||||
eps = e(p) + e(i) - Omega1(cd)
|
||||
SigT(p,q) = SigT(p,q) + 2d0*rho1(p,i,cd)*rho1(q,i,cd)*eps/(eps**2 + eta**2)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
! Virtual part of the T-matrix self-energy
|
||||
|
||||
do p=nC+1,nBas-nR
|
||||
do q=nC+1,nBas-nR
|
||||
do a=nO+1,nBas-nR
|
||||
kl = 0
|
||||
do k=nC+1,nO
|
||||
do l=k+1,nO
|
||||
kl = kl + 1
|
||||
eps = e(p) + e(a) - Omega2(kl)
|
||||
SigT(p,q) = SigT(p,q) + 2d0*rho2(p,a,kl)*rho2(q,a,kl)*eps/(eps**2 + eta**2)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
end subroutine self_energy_Tmatrix
|
||||
67
src/QuAcK/self_energy_Tmatrix_diag.f90
Normal file
67
src/QuAcK/self_energy_Tmatrix_diag.f90
Normal file
|
|
@ -0,0 +1,67 @@
|
|||
subroutine self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,Omega2,rho1,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,nBas,nVV)
|
||||
double precision,intent(in) :: Omega2(nOO)
|
||||
double precision,intent(in) :: rho2(nBas,nBas,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
|
||||
|
||||
! Occupied part of the T-matrix self-energy
|
||||
|
||||
do p=nC+1,nBas-nR
|
||||
do i=nC+1,nO
|
||||
cd = 0
|
||||
do c=nO+1,nBas-nR
|
||||
do d=c+1,nBas-nR
|
||||
cd = cd + 1
|
||||
eps = e(p) + e(i) - Omega1(cd)
|
||||
SigT(p) = SigT(p) + 2d0*rho1(p,i,cd)**2*eps/(eps**2 + eta**2)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
! Virtual part of the T-matrix self-energy
|
||||
|
||||
do p=nC+1,nBas-nR
|
||||
do a=nO+1,nBas-nR
|
||||
kl = 0
|
||||
do k=nC+1,nO
|
||||
do l=k+1,nO
|
||||
kl = kl + 1
|
||||
eps = e(p) + e(a) - Omega2(kl)
|
||||
SigT(p) = SigT(p) + 2d0*rho2(p,a,kl)**2*eps/(eps**2 + eta**2)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
end subroutine self_energy_Tmatrix_diag
|
||||
Loading…
Reference in New Issue
Block a user