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UG0T0

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This commit is contained in:
EnzoMonino 2022-02-08 11:57:15 +01:00
parent 15a04fd253
commit d922666173
6 changed files with 261 additions and 184 deletions
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2
mol/h2.xyz
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@ -1,4 +1,4 @@
2 2
H 0. 0. 0. H 0. 0. 0.
H 0. 0. 0.741 H 0. 0. 1.0

65
src/GT/UG0T0.f90
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@ -106,6 +106,7 @@ subroutine UG0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn, &
Omega2aa(nHaa),X2aa(nPaa,nHaa),Y2aa(nHaa,nHaa), & Omega2aa(nHaa),X2aa(nPaa,nHaa),Y2aa(nHaa,nHaa), &
rho1aa(nBas,nBas,nPaa),rho2aa(nBas,nBas,nHaa), & rho1aa(nBas,nBas,nPaa),rho2aa(nBas,nBas,nHaa), &
Omega1bb(nPbb),X1bb(nPbb,nPbb),Y1bb(nHbb,nPbb), & Omega1bb(nPbb),X1bb(nPbb,nPbb),Y1bb(nHbb,nPbb), &
Omega2bb(nPbb),X2bb(nPbb,nPbb),Y2bb(nHbb,nPbb), &
rho1bb(nBas,nBas,nPbb),rho2bb(nBas,nBas,nHbb), & rho1bb(nBas,nBas,nPbb),rho2bb(nBas,nBas,nHbb), &
SigX(nBas,nspin),SigT(nBas,nspin),Z(nBas,nspin)) SigX(nBas,nspin),SigT(nBas,nspin),Z(nBas,nspin))
@ -120,7 +121,7 @@ subroutine UG0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn, &
! Compute linear response ! Compute linear response
call unrestricted_linear_response_pp(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb, & call unrestricted_linear_response_pp(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb, &
nP_sc,nHaa,nHab,nHbb,nH_sc,1d0,eHF,ERI_aaaa, & nPab,nHaa,nHab,nHbb,nHab,1d0,eHF,ERI_aaaa, &
ERI_aabb,ERI_bbbb,Omega1ab,X1ab,Y1ab, & ERI_aabb,ERI_bbbb,Omega1ab,X1ab,Y1ab, &
Omega2ab,X2ab,Y2ab,EcRPA(ispin)) Omega2ab,X2ab,Y2ab,EcRPA(ispin))
@ -139,11 +140,10 @@ subroutine UG0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn, &
! Compute linear response ! Compute linear response
call unrestricted_linear_response_pp(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb, & call unrestricted_linear_response_pp(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb, &
nP_sf,nHaa,nHab,nHbb,nH_sc,1d0,eHF,ERI_aaaa, & nPaa,nHaa,nHab,nHbb,nHaa,1d0,eHF,ERI_aaaa, &
ERI_aabb,ERI_bbbb,Omega1aa,X1aa,Y1aa, & ERI_aabb,ERI_bbbb,Omega1aa,X1aa,Y1aa, &
Omega2aa,X2aa,Y2aa,EcRPA(ispin)) Omega2aa,X2aa,Y2aa,EcRPA(ispin))
! EcRPA(ispin) = 2d0*EcRPA(ispin) ! EcRPA(ispin) = 2d0*EcRPA(ispin)
! EcRPA(ispin) = 3d0*EcRPA(ispin) ! EcRPA(ispin) = 3d0*EcRPA(ispin)
@ -160,11 +160,10 @@ subroutine UG0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn, &
! Compute linear response ! Compute linear response
call unrestricted_linear_response_pp(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb, & call unrestricted_linear_response_pp(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb, &
nP_sc,nHaa,nHab,nHbb,nH_sf,1d0,eHF,ERI_aaaa, & nPbb,nHaa,nHab,nHbb,nHbb,1d0,eHF,ERI_aaaa, &
ERI_aabb,ERI_bbbb,Omega1bb,X1bb,Y1bb, & ERI_aabb,ERI_bbbb,Omega1bb,X1bb,Y1bb, &
Omega2bb,X2bb,Y2bb,EcRPA(ispin)) Omega2bb,X2bb,Y2bb,EcRPA(ispin))
! EcRPA(ispin) = 2d0*EcRPA(ispin) ! EcRPA(ispin) = 2d0*EcRPA(ispin)
! EcRPA(ispin) = 3d0*EcRPA(ispin) ! EcRPA(ispin) = 3d0*EcRPA(ispin)
@ -180,44 +179,38 @@ subroutine UG0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn, &
Z(:,:) = 0d0 Z(:,:) = 0d0
!alpha-beta block !alpha-beta block
ispin = 1
iblock = 1 iblock = 1
call unrestricted_excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nHab,nPab, & call unrestricted_excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nHab,nPab, &
ERI_aaaa,ERI_aabb,ERI_bbbb,X1ab,Y1ab, & ERI_aaaa,ERI_aabb,ERI_bbbb,X1ab,Y1ab, &
rho1ab,X2ab,Y2ab,rho2ab) rho1ab,X2ab,Y2ab,rho2ab)
call unrestricted_self_energy_Tmatrix_diag(ispin,eta,nBas,nC,nO,nV,nR,nHab,nPab,eHF, &
Omega1ab,rho1ab,Omega2ab,rho2ab,EcGM,SigT)
call unrestricted_renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nHab,nPab,eHF, &
Omega1ab,rho1ab,Omega2ab,rho2ab,Z)
!alpha-alpha block !alpha-alpha block
ispin = 2
iblock = 2 iblock = 2
call unrestricted_excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nHaa,nPaa, & call unrestricted_excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nHaa,nPaa, &
ERI_aaaa,ERI_aabb,ERI_bbbb,X1aa,Y1aa, & ERI_aaaa,ERI_aabb,ERI_bbbb,X1aa,Y1aa, &
rho1aa,X2aa,Y2aa,rho2aa) rho1aa,X2aa,Y2aa,rho2aa)
call unrestricted_self_energy_Tmatrix_diag(ispin,eta,nBas,nC,nO,nV,nR,nHaa,nPaa,eHF, &
Omega1aa,rho1aa,Omega2aa,rho2aa,EcGM,SigT)
call unrestricted_renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nHaa,nPaa,eHF, &
Omega1aa,rho1aa,Omega2aa,rho2aa,Z)
!beta-beta block !beta-beta block
ispin = 2
iblock = 3 iblock = 3
call unrestricted_excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nHbb,nPbb, & call unrestricted_excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nHbb,nPbb, &
ERI_aaaa,ERI_aabb,ERI_bbbb,X1bb,Y1bb, & ERI_aaaa,ERI_aabb,ERI_bbbb,X1bb,Y1bb, &
rho1bb,X2bb,Y2bb,rho2bb) rho1bb,X2bb,Y2bb,rho2bb)
call unrestricted_self_energy_Tmatrix_diag(ispin,eta,nBas,nC,nO,nV,nR,nHbb,nPbb,eHF, & call unrestricted_self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nHaa,nHab,nHbb,nPaa,&
Omega1bb,rho1bb,Omega2bb,rho2bb,EcGM,SigT) nPab,nPbb,eHF,Omega1aa,Omega1ab,Omega1bb,&
rho1aa,rho1ab,rho1bb,Omega2aa,Omega2ab,&
Omega2bb,rho2aa,rho2ab,rho2bb,EcGM,SigT)
call unrestricted_renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nHbb,nPbb,eHF, & call unrestricted_renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nHaa,nHab,nHbb,&
Omega1bb,rho1bb,Omega2bb,rho2bb,Z) nPaa,nPab,nPbb,eHF,Omega1aa,Omega1ab,&
Omega1bb,rho1aa,rho1ab,rho1bb, &
Omega2aa,Omega2ab,Omega2bb,rho2aa, &
rho2ab,rho2bb,Z)
Z(:,:) = 1d0/(1d0 - Z(:,:)) Z(:,:) = 1d0/(1d0 - Z(:,:))
@ -241,7 +234,7 @@ subroutine UG0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn, &
! call matout(nBas,1,SigX) ! call matout(nBas,1,SigX)
! call matout(nBas,1,Vxc) ! call matout(nBas,1,Vxc)
call matout(nBas,1,eG0T0(:,1))
else else
eG0T0(:,:) = eHF(:,:) + SigX(:,:) + SigT(:,:) - Vxc(:,:) eG0T0(:,:) = eHF(:,:) + SigX(:,:) + SigT(:,:) - Vxc(:,:)
@ -259,20 +252,20 @@ subroutine UG0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn, &
ispin = 1 ispin = 1
iblock = 1 iblock = 1
call unrestricted_linear_response_pp(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb, & !call unrestricted_linear_response_pp(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb, &
nP_sc,nHaa,nHab,nHbb,nH_sc,1d0,eG0T0,ERI_aaaa, & ! nPab,nHaa,nHab,nHbb,nHab,1d0,eG0T0,ERI_aaaa, &
ERI_aabb,ERI_bbbb,Omega1ab,X1ab,Y1ab, & ! ERI_aabb,ERI_bbbb,Omega1ab,X1ab,Y1ab, &
Omega2ab,X2ab,Y2ab,EcRPA(ispin)) ! Omega2ab,X2ab,Y2ab,EcRPA(ispin))
!alpha-alpha block !alpha-alpha block
ispin = 2 ispin = 2
iblock = 2 iblock = 2
call unrestricted_linear_response_pp(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb, & !call unrestricted_linear_response_pp(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb, &
nP_sc,nHaa,nHab,nHbb,nH_sc,1d0,eG0T0,ERI_aaaa, & ! nPaa,nHaa,nHab,nHbb,nHaa,1d0,eG0T0,ERI_aaaa, &
ERI_aabb,ERI_bbbb,Omega1aa,X1aa,Y1aa, & ! ERI_aabb,ERI_bbbb,Omega1aa,X1aa,Y1aa, &
Omega2aa,X2aa,Y2aa,EcRPA(ispin)) ! Omega2aa,X2aa,Y2aa,EcRPA(ispin))
Ecaa = EcRPA(2) Ecaa = EcRPA(2)
@ -280,10 +273,10 @@ subroutine UG0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn, &
iblock = 3 iblock = 3
call unrestricted_linear_response_pp(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb, & !call unrestricted_linear_response_pp(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb, &
nP_sc,nHaa,nHab,nHbb,nH_sc,1d0,eG0T0,ERI_aaaa, & ! nPbb,nHaa,nHab,nHbb,nHbb,1d0,eG0T0,ERI_aaaa, &
ERI_aabb,ERI_bbbb,Omega1bb,X1bb,Y1bb, & ! ERI_aabb,ERI_bbbb,Omega1bb,X1bb,Y1bb, &
Omega2bb,X2bb,Y2bb,EcRPA(ispin)) ! Omega2bb,X2bb,Y2bb,EcRPA(ispin))
Ecbb = EcRPA(2) Ecbb = EcRPA(2)
EcRPA(2) = Ecaa + Ecbb EcRPA(2) = Ecaa + Ecbb

2
src/GT/unrestricted_excitation_density_Tmatrix.f90
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@ -52,7 +52,7 @@ subroutine unrestricted_excitation_density_Tmatrix(ispin,nBas,nC,nO,nV,nR,nH,nP,
do ab=1,nP do ab=1,nP
cd = 0 cd = 0
do c=nO(1)+1,nBas-nR(1) do c=nO(1)+1,nBas-nR(1)
do d=nO(2),nBas-nR(1) do d=nO(2)+1,nBas-nR(1)
cd = cd + 1 cd = cd + 1
rho1(p,q,ab) = rho1(p,q,ab) & rho1(p,q,ab) = rho1(p,q,ab) &

124
src/GT/unrestricted_renormalization_factor_Tmatrix.f90
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@ -1,4 +1,8 @@
subroutine unrestricted_renormalization_factor_Tmatrix(ispin,eta,nBas,nC,nO,nV,nR,nH,nP,e,Omega1,rho1,Omega2,rho2,Z) subroutine unrestricted_renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nHaa,nHab,nHbb, &
nPaa,nPab,nPbb,e,Omega1aa,Omega1ab, &
Omega1bb,rho1aa,rho1ab,rho1bb, &
Omega2aa,Omega2ab,Omega2bb,rho2aa, &
rho2ab,rho2bb,Z)
! Compute renormalization factor of the T-matrix self-energy ! Compute renormalization factor of the T-matrix self-energy
@ -9,13 +13,15 @@ subroutine unrestricted_renormalization_factor_Tmatrix(ispin,eta,nBas,nC,nO,nV,n
double precision,intent(in) :: eta double precision,intent(in) :: eta
integer,intent(in) :: nBas,nC(nspin),nO(nspin),nV(nspin),nR(nspin) integer,intent(in) :: nBas,nC(nspin),nO(nspin),nV(nspin),nR(nspin)
integer,intent(in) :: nH,ispin integer,intent(in) :: nHaa,nHab,nHbb
integer,intent(in) :: nP integer,intent(in) :: nPaa,nPab,nPbb
double precision,intent(in) :: e(nBas,nspin) double precision,intent(in) :: e(nBas,nspin)
double precision,intent(in) :: Omega1(nP) double precision,intent(in) :: Omega1aa(nPaa),Omega1ab(nPab),Omega1bb(nPbb)
double precision,intent(in) :: rho1(nBas,nBas,nP,nspin) double precision,intent(in) :: rho1aa(nBas,nBas,nPaa),rho1ab(nBas,nBas,nPab)
double precision,intent(in) :: Omega2(nH) double precision,intent(in) :: rho1bb(nBas,nBas,nPbb)
double precision,intent(in) :: rho2(nBas,nBas,nH,nspin) double precision,intent(in) :: Omega2aa(nHaa),Omega2ab(nHab),Omega2bb(nHbb)
double precision,intent(in) :: rho2aa(nBas,nBas,nHaa),rho2ab(nBas,nBas,nHab)
double precision,intent(in) :: rho2bb(nBas,nBas,nHbb)
! Local variables ! Local variables
@ -26,56 +32,80 @@ subroutine unrestricted_renormalization_factor_Tmatrix(ispin,eta,nBas,nC,nO,nV,n
double precision,intent(out) :: Z(nBas,nspin) double precision,intent(out) :: Z(nBas,nspin)
! Occupied part of the T-matrix self-energy !spin up part
if(ispin==1) then
do p=nC(1)+1,nBas-nR(1)
do i=nC(1)+1,nO(1)
do cd=1,nP
eps = e(p,1) + e(i,1) - Omega1(cd)
Z(p,1) = Z(p,1) - rho1(p,i,cd,1)**2*(eps/(eps**2 + eta**2))**2
enddo
enddo
enddo
! Virtual part of the T-matrix self-energy
do p=nC(1)+1,nBas-nR(1)
do a=nO(1)+1,nBas-nR(1)
do kl=1,nH
eps = e(p,1) + e(a,1) - Omega2(kl)
Z(p,1) = Z(p,1) - rho2(p,a,kl,1)**2*(eps/(eps**2 + eta**2))**2
enddo
enddo
enddo
end if
! Occupied part of the T-matrix self-energy ! Occupied part of the T-matrix self-energy
if(ispin==2) then do p=nC(1)+1,nBas-nR(1)
do i=nC(1)+1,nO(1)
do p=nC(2)+1,nBas-nR(2) do cd=1,nPaa
do i=nC(2)+1,nO(2) eps = e(p,1) + e(i,1) - Omega1aa(cd)
do cd=1,nP Z(p,1) = Z(p,1) - rho1aa(p,i,cd)**2*(eps/(eps**2 + eta**2))**2
eps = e(p,2) + e(i,2) - Omega1(cd)
Z(p,2) = Z(p,2) - rho1(p,i,cd,2)**2*(eps/(eps**2 + eta**2))**2
enddo
enddo enddo
enddo enddo
do i=nC(1)+1,nO(1)
do cd=1,nPab
eps = e(p,1) + e(i,1) - Omega1ab(cd)
Z(p,1) = Z(p,1) - rho1ab(p,i,cd)**2*(eps/(eps**2 + eta**2))**2
end do
end do
enddo
! Virtual part of the T-matrix self-energy ! Virtual part of the T-matrix self-energy
do p=nC(2)+1,nBas-nR(2) do p=nC(1)+1,nBas-nR(1)
do a=nO(2)+1,nBas-nR(2) do a=nO(1)+1,nBas-nR(1)
do kl=1,nH do kl=1,nHaa
eps = e(p,2) + e(a,2) - Omega2(kl) eps = e(p,1) + e(a,1) - Omega2aa(kl)
Z(p,2) = Z(p,2) - rho2(p,a,kl,2)**2*(eps/(eps**2 + eta**2))**2 Z(p,1) = Z(p,1) - rho2aa(p,a,kl)**2*(eps/(eps**2 + eta**2))**2
enddo
enddo enddo
enddo enddo
end if do a=nO(2)+1,nBas-nR(2)
do kl=1,nHab
eps = e(p,1) + e(a,1) - Omega2ab(kl)
Z(p,1) = Z(p,1) - rho2ab(p,a,kl)**2*(eps/(eps**2 + eta**2))**2
enddo
enddo
enddo
!spin down part
! Occupied part of the T-matrix self-energy
do p=nC(2)+1,nBas-nR(2)
do i=nC(2)+1,nO(2)
do cd=1,nPbb
eps = e(p,2) + e(i,2) - Omega1bb(cd)
Z(p,2) = Z(p,2) - rho1bb(p,i,cd)**2*(eps/(eps**2 + eta**2))**2
enddo
enddo
do i=nC(1)+1,nO(1)
do cd=1,nPab
eps = e(p,2) + e(i,2) - Omega1ab(cd)
Z(p,2) = Z(p,2) - rho1ab(p,i,cd)**2*(eps/(eps**2 + eta**2))**2
enddo
enddo
enddo
! Virtual part of the T-matrix self-energy
do p=nC(2)+1,nBas-nR(2)
do a=nO(2)+1,nBas-nR(2)
do kl=1,nHbb
eps = e(p,2) + e(a,2) - Omega2bb(kl)
Z(p,2) = Z(p,2) - rho2bb(p,a,kl)**2*(eps/(eps**2 + eta**2))**2
enddo
enddo
do a=nO(1)+1,nBas-nR(1)
do kl=1,nHab
eps = e(p,2) + e(a,2) - Omega2ab(kl)
Z(p,2) = Z(p,2) - rho2ab(p,a,kl)**2*(eps/(eps**2 + eta**2))**2
enddo
enddo
enddo
end subroutine unrestricted_renormalization_factor_Tmatrix end subroutine unrestricted_renormalization_factor_Tmatrix

230
src/GT/unrestricted_self_energy_Tmatrix_diag.f90
View File

@ -1,4 +1,7 @@
subroutine unrestricted_self_energy_Tmatrix_diag(ispin,eta,nBas,nC,nO,nV,nR,nH,nP,e,Omega1,rho1,Omega2,rho2,EcGM,SigT) subroutine unrestricted_self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nHaa,nHab,nHbb,nPaa,&
nPab,nPbb,e,Omega1aa,Omega1ab,Omega1bb,&
rho1aa,rho1ab,rho1bb,Omega2aa,Omega2ab,&
Omega2bb,rho2aa,rho2ab,rho2bb,EcGM,SigT)
! Compute diagonal of the correlation part of the T-matrix self-energy ! Compute diagonal of the correlation part of the T-matrix self-energy
@ -13,13 +16,15 @@ subroutine unrestricted_self_energy_Tmatrix_diag(ispin,eta,nBas,nC,nO,nV,nR,nH,n
integer,intent(in) :: nO(nspin) integer,intent(in) :: nO(nspin)
integer,intent(in) :: nV(nspin) integer,intent(in) :: nV(nspin)
integer,intent(in) :: nR(nspin) integer,intent(in) :: nR(nspin)
integer,intent(in) :: nH,ispin integer,intent(in) :: nHaa,nHab,nHbb
integer,intent(in) :: nP integer,intent(in) :: nPaa,nPab,nPbb
double precision,intent(in) :: e(nBas,nspin) double precision,intent(in) :: e(nBas,nspin)
double precision,intent(in) :: Omega1(nP) double precision,intent(in) :: Omega1aa(nPaa),Omega1ab(nPab),Omega1bb(nPbb)
double precision,intent(in) :: rho1(nBas,nBas,nP,nspin) double precision,intent(in) :: rho1aa(nBas,nBas,nPaa),rho1ab(nBas,nBas,nPab)
double precision,intent(in) :: Omega2(nH) double precision,intent(in) :: rho1bb(nBas,nBas,nPbb)
double precision,intent(in) :: rho2(nBas,nBas,nH,nspin) double precision,intent(in) :: Omega2aa(nHaa),Omega2ab(nHab),Omega2bb(nHbb)
double precision,intent(in) :: rho2aa(nBas,nBas,nHaa),rho2ab(nBas,nBas,nHab)
double precision,intent(in) :: rho2bb(nBas,nBas,nHbb)
! Local variables ! Local variables
@ -35,113 +40,162 @@ subroutine unrestricted_self_energy_Tmatrix_diag(ispin,eta,nBas,nC,nO,nV,nR,nH,n
! Occupied part of the T-matrix self-energy ! Occupied part of the T-matrix self-energy
!---------------------------------------------- !----------------------------------------------
if(ispin==1) then !spin up part
do p=nC(1)+1,nBas-nR(1) do p=nC(1)+1,nBas-nR(1)
do i=nC(1)+1,nO(1) do i=nC(1)+1,nO(1)
do cd=1,nP do cd=1,nPaa
eps = e(p,1) + e(i,1) - Omega1(cd) eps = e(p,1) + e(i,1) - Omega1aa(cd)
SigT(p,1) = SigT(p,1) + rho1(p,i,cd,1)**2*eps/(eps**2 + eta**2) SigT(p,1) = SigT(p,1) + rho1aa(p,i,cd)**2*eps/(eps**2 + eta**2)
enddo
enddo enddo
enddo enddo
end if do i=nC(2)+1,nO(2)
do cd=1,nPab
eps = e(p,1) + e(i,1) - Omega1ab(cd)
SigT(p,1) = SigT(p,1) + rho1ab(p,i,cd)**2*eps/(eps**2 + eta**2)
end do
end do
enddo
!beta part !spin down part
if(ispin==2) then do p=nC(2)+1,nBas-nR(2)
do i=nC(2)+1,nO(2)
do p=nC(2)+1,nBas-nR(2) do cd=1,nPbb
do i=nC(2)+1,nO(2) eps = e(p,2) + e(i,2) - Omega1bb(cd)
do cd=1,nP SigT(p,2) = SigT(p,2) + rho1bb(p,i,cd)**2*eps/(eps**2 + eta**2)
eps = e(p,2) + e(i,2) - Omega1(cd)
SigT(p,2) = SigT(p,2) + rho1(p,i,cd,2)**2*eps/(eps**2 + eta**2)
enddo
enddo enddo
enddo enddo
end if do i=nC(2)+1,nO(2)
do cd=1,nPab
eps = e(p,2) + e(i,2) - Omega1ab(cd)
SigT(p,2) = SigT(p,2) + rho1ab(p,i,cd)**2*eps/(eps**2 + eta**2)
end do
end do
enddo
!---------------------------------------------- !----------------------------------------------
! Virtual part of the T-matrix self-energy ! Virtual part of the T-matrix self-energy
!---------------------------------------------- !----------------------------------------------
!alpha part ! spin up part
if(ispin==1) then do p=nC(1)+1,nBas-nR(1)
do a=nO(1)+1,nBas-nR(1)
do p=nC(1)+1,nBas-nR(1) do kl=1,nHaa
do a=nO(1)+1,nBas-nR(1) eps = e(p,1) + e(a,1) - Omega2aa(kl)
do kl=1,nH SigT(p,1) = SigT(p,1) + rho2aa(p,a,kl)**2*eps/(eps**2 + eta**2)
eps = e(p,1) + e(a,1) - Omega2(kl)
SigT(p,1) = SigT(p,1) + rho2(p,a,kl,1)**2*eps/(eps**2 + eta**2)
enddo
enddo enddo
enddo end do
end if
!alpha part
if(ispin==2) then
do p=nC(2)+1,nBas-nR(2)
do a=nO(2)+1,nBas-nR(2)
do kl=1,nH
eps = e(p,2) + e(a,2) - Omega2(kl)
SigT(p,2) = SigT(p,2) + rho2(p,a,kl,2)**2*eps/(eps**2 + eta**2)
enddo
enddo
enddo
end if
!----------------------------------------------
! Galitskii-Migdal correlation energy
!----------------------------------------------
if(ispin==1) then
do i=nC(1)+1,nO(1)
do j=nC(1)+1,nO(1)
do cd=1,nP
eps = e(i,1) + e(j,1) - Omega1(cd)
EcGM(1) = EcGM(1) + rho1(i,j,cd,1)*rho1(i,j,cd,1)*eps/(eps**2 + eta**2)
enddo
enddo
enddo
do a=nO(1)+1,nBas-nR(1) do a=nO(1)+1,nBas-nR(1)
do b=nO(1)+1,nBas-nR(1) do kl=1,nHab
do kl=1,nH eps = e(p,1) + e(a,1) - Omega2ab(kl)
eps = e(a,1) + e(b,1) - Omega2(kl) SigT(p,1) = SigT(p,1) + rho2ab(p,a,kl)**2*eps/(eps**2 + eta**2)
EcGM(1) = EcGM(1) - rho2(a,b,kl,1)*rho2(a,b,kl,1)*eps/(eps**2 + eta**2) end do
enddo end do
enddo enddo
enddo
end if !spin down part
if(ispin==2) then do p=nC(2)+1,nBas-nR(2)
do a=nO(2)+1,nBas-nR(2)
do i=nC(2)+1,nO(2) do kl=1,nHbb
do j=nC(2)+1,nO(2) eps = e(p,2) + e(a,2) - Omega2bb(kl)
do cd=1,nP SigT(p,2) = SigT(p,2) + rho2bb(p,a,kl)**2*eps/(eps**2 + eta**2)
eps = e(i,2) + e(j,2) - Omega1(cd)
EcGM(2) = EcGM(2) + rho1(i,j,cd,2)*rho1(i,j,cd,2)*eps/(eps**2 + eta**2)
enddo
enddo enddo
enddo enddo
do a=nO(2)+1,nBas-nR(2) do a=nO(2)+1,nBas-nR(2)
do b=nO(2)+1,nBas-nR(2) do kl=1,nHab
do kl=1,nH eps = e(p,2) + e(a,2) - Omega2ab(kl)
eps = e(a,2) + e(b,2) - Omega2(kl) SigT(p,2) = SigT(p,2) + rho2ab(p,a,kl)**2*eps/(eps**2 + eta**2)
EcGM(2) = EcGM(2) - rho2(a,b,kl,2)*rho2(a,b,kl,2)*eps/(eps**2 + eta**2) end do
enddo end do
enddo
!----------------------------------------------
! Galitskii-Migdal correlation energy
!----------------------------------------------
!spin up part
do i=nC(1)+1,nO(1)
do j=nC(1)+1,nO(1)
do cd=1,nPaa
eps = e(i,1) + e(j,1) - Omega1aa(cd)
EcGM(1) = EcGM(1) + rho1aa(i,j,cd)*rho1aa(i,j,cd)*eps/(eps**2 + eta**2)
enddo enddo
enddo enddo
enddo
end if do i=nC(1)+1,nO(1)
do j=nC(2)+1,nO(2)
do cd=1,nPab
eps = e(i,1) + e(j,1) - Omega1ab(cd)
EcGM(1) = EcGM(1) + rho1ab(i,j,cd)*rho1ab(i,j,cd)*eps/(eps**2 + eta**2)
end do
end do
end do
do a=nO(1)+1,nBas-nR(1)
do b=nO(1)+1,nBas-nR(1)
do kl=1,nHaa
eps = e(a,1) + e(b,1) - Omega2aa(kl)
EcGM(1) = EcGM(1) - rho2aa(a,b,kl)*rho2aa(a,b,kl)*eps/(eps**2 + eta**2)
enddo
enddo
enddo
do a=nO(1)+1,nBas-nR(1)
do b=nO(1)+1,nBas-nR(1)
do kl=1,nHab
eps = e(a,1) + e(b,1) - Omega2ab(kl)
EcGM(1) = EcGM(1) - rho2ab(a,b,kl)*rho2ab(a,b,kl)*eps/(eps**2 + eta**2)
enddo
enddo
enddo
! spin down part
do i=nC(2)+1,nO(2)
do j=nC(2)+1,nO(2)
do cd=1,nPbb
eps = e(i,2) + e(j,2) - Omega1bb(cd)
EcGM(2) = EcGM(2) + rho1bb(i,j,cd)*rho1bb(i,j,cd)*eps/(eps**2 + eta**2)
enddo
enddo
enddo
do i=nC(1)+1,nO(1)
do j=nC(2)+1,nO(2)
do cd=1,nPab
eps = e(i,2) + e(j,2) - Omega1ab(cd)
EcGM(2) = EcGM(2) + rho1ab(i,j,cd)*rho1ab(i,j,cd)*eps/(eps**2 + eta**2)
end do
end do
end do
do a=nO(1)+1,nBas-nR(1)
do b=nO(2)+1,nBas-nR(2)
do kl=1,nHab
eps = e(a,2) + e(b,2) - Omega2ab(kl)
EcGM(2) = EcGM(2) - rho2ab(a,b,kl)*rho2ab(a,b,kl)*eps/(eps**2 + eta**2)
enddo
enddo
enddo
do a=nO(2)+1,nBas-nR(2)
do b=nO(2)+1,nBas-nR(2)
do kl=1,nHbb
eps = e(a,2) + e(b,2) - Omega2bb(kl)
EcGM(2) = EcGM(2) - rho2bb(a,b,kl)*rho2bb(a,b,kl)*eps/(eps**2 + eta**2)
enddo
enddo
enddo
end subroutine unrestricted_self_energy_Tmatrix_diag end subroutine unrestricted_self_energy_Tmatrix_diag

4
src/LR/unrestricted_linear_response_pp.f90
View File

@ -65,8 +65,8 @@ subroutine unrestricted_linear_response_pp(ispin,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,
call unrestricted_linear_response_C_pp(ispin,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb,nPt,& call unrestricted_linear_response_C_pp(ispin,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb,nPt,&
lambda,e,ERI_aaaa,ERI_aabb,ERI_bbbb,C) lambda,e,ERI_aaaa,ERI_aabb,ERI_bbbb,C)
call unrestricted_linear_response_B_pp(ispin,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb,nPt,nHaa,& call unrestricted_linear_response_B_pp(ispin,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb,nPt,&
nHab,nHbb,nHt,lambda,ERI_aaaa,ERI_aabb,& nHaa,nHab,nHbb,nHt,lambda,ERI_aaaa,ERI_aabb,&
ERI_bbbb,B) ERI_bbbb,B)
call unrestricted_linear_response_D_pp(ispin,nBas,nC,nO,nV,nR,nHaa,nHab,nHbb,nHt,& call unrestricted_linear_response_D_pp(ispin,nBas,nC,nO,nV,nR,nHaa,nHab,nHbb,nHt,&