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regularization in GF2

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This commit is contained in:
Pierre-Francois Loos 2023-08-01 17:38:35 +02:00
parent f3f97a1daf
commit e02624c646
10 changed files with 98 additions and 138 deletions
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2
src/GF/G0F2.f90
View File

@ -61,7 +61,7 @@ subroutine G0F2(dophBSE,doppBSE,TDA,dBSE,dTDA,singlet,triplet,linearize,eta,regu
if(regularize) then
call regularized_self_energy_GF2_diag(eta,nBas,nC,nO,nV,nR,eHF,eHF,ERI,SigC,Z)
call GF2_reg_self_energy_diag(eta,nBas,nC,nO,nV,nR,eHF,eHF,ERI,SigC,Z)
else

26
src/GF/regularized_self_energy_GF2.f90 → src/GF/GF2_reg_self_energy.f90
View File

@ -1,4 +1,4 @@
subroutine regularized_self_energy_GF2(eta,nBas,nC,nO,nV,nR,eHF,eGF2,ERI,SigC,Z)
subroutine GF2_reg_self_energy(eta,nBas,nC,nO,nV,nR,eHF,eGF2,ERI,SigC,Z)
! Compute GF2 self-energy and its renormalization factor
@ -24,8 +24,8 @@ subroutine regularized_self_energy_GF2(eta,nBas,nC,nO,nV,nR,eHF,eGF2,ERI,SigC,Z)
double precision :: eps
double precision :: num
double precision :: s
double precision :: kappa
double precision :: fk,dfk
! Output variables
@ -41,7 +41,7 @@ subroutine regularized_self_energy_GF2(eta,nBas,nC,nO,nV,nR,eHF,eGF2,ERI,SigC,Z)
! Parameters for regularized calculations !
!-----------------------------------------!
kappa = 1d0
s = 100d0
!----------------------------------------------------!
! Compute GF2 self-energy and renormalization factor !
@ -54,13 +54,11 @@ subroutine regularized_self_energy_GF2(eta,nBas,nC,nO,nV,nR,eHF,eGF2,ERI,SigC,Z)
do a=nO+1,nBas-nR
eps = eGF2(p) + eHF(a) - eHF(i) - eHF(j)
num = (2d0*ERI(p,a,i,j) - ERI(p,a,j,i))*ERI(q,a,i,j)
kappa = exp(-2d0*eps**2*s)
num = kappa*(2d0*ERI(p,a,i,j) - ERI(p,a,j,i))*ERI(q,a,i,j)
fk = (1d0 - exp(-2d0*eps**2/kappa**2))/eps
dfk = - fk/eps + 4d0*kappa**2*exp(-2d0*eps**2/kappa**2)
SigC(p,q) = SigC(p,q) + num*fk
if(p == q) Z(p) = Z(p) - num*dfk
SigC(p,q) = SigC(p,q) + num*eps/(eps**2 + eta**2)
if(p == q) Z(p) = Z(p) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2
end do
end do
@ -75,13 +73,11 @@ subroutine regularized_self_energy_GF2(eta,nBas,nC,nO,nV,nR,eHF,eGF2,ERI,SigC,Z)
do b=nO+1,nBas-nR
eps = eGF2(p) + eHF(i) - eHF(a) - eHF(b)
num = (2d0*ERI(p,i,a,b) - ERI(p,i,b,a))*ERI(q,i,a,b)
kappa = exp(-2d0*eps**2*s)
num = kappa*(2d0*ERI(p,i,a,b) - ERI(p,i,b,a))*ERI(q,i,a,b)
fk = (1d0 - exp(-2d0*eps**2/kappa**2))/eps
dfk = - fk/eps + 4d0*kappa**2*exp(-2d0*eps**2/kappa**2)
SigC(p,q) = SigC(p,q) + num*fk
if(p == q) Z(p) = Z(p) - num*dfk
SigC(p,q) = SigC(p,q) + num*eps/(eps**2 + eta**2)
if(p == q) Z(p) = Z(p) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2
end do
end do

26
src/GF/regularized_self_energy_GF2_diag.f90 → src/GF/GF2_reg_self_energy_diag.f90
View File

@ -1,4 +1,4 @@
subroutine regularized_self_energy_GF2_diag(eta,nBas,nC,nO,nV,nR,eHF,eGF2,ERI,SigC,Z)
subroutine GF2_reg_self_energy_diag(eta,nBas,nC,nO,nV,nR,eHF,eGF2,ERI,SigC,Z)
! Compute diagonal part of the GF2 self-energy and its renormalization factor
@ -24,8 +24,8 @@ subroutine regularized_self_energy_GF2_diag(eta,nBas,nC,nO,nV,nR,eHF,eGF2,ERI,Si
double precision :: eps
double precision :: num
double precision :: s
double precision :: kappa
double precision :: fk,dfk
! Output variables
@ -41,7 +41,7 @@ subroutine regularized_self_energy_GF2_diag(eta,nBas,nC,nO,nV,nR,eHF,eGF2,ERI,Si
! Parameters for regularized calculations !
!-----------------------------------------!
kappa = 1d0
s = 100d0
!----------------------------------------------------!
! Compute GF2 self-energy and renormalization factor !
@ -53,13 +53,11 @@ subroutine regularized_self_energy_GF2_diag(eta,nBas,nC,nO,nV,nR,eHF,eGF2,ERI,Si
do a=nO+1,nBas-nR
eps = eGF2(p) + eHF(a) - eHF(i) - eHF(j)
num = (2d0*ERI(p,a,i,j) - ERI(p,a,j,i))*ERI(p,a,i,j)
kappa = exp(-2d0*eps**2*s)
num = kappa*(2d0*ERI(p,a,i,j) - ERI(p,a,j,i))*ERI(p,a,i,j)
fk = (1d0 - exp(-2d0*eps**2/kappa**2))/eps
dfk = - fk/eps + 4d0*kappa**2*exp(-2d0*eps**2/kappa**2)
SigC(p) = SigC(p) + num*fk
Z(p) = Z(p) - num*dfk
SigC(p) = SigC(p) + num*eps/(eps**2 + eta**2)
Z(p) = Z(p) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2
end do
end do
@ -72,13 +70,11 @@ subroutine regularized_self_energy_GF2_diag(eta,nBas,nC,nO,nV,nR,eHF,eGF2,ERI,Si
do b=nO+1,nBas-nR
eps = eGF2(p) + eHF(i) - eHF(a) - eHF(b)
num = (2d0*ERI(p,i,a,b) - ERI(p,i,b,a))*ERI(p,i,a,b)
kappa = exp(-2d0*eps**2*s)
num = kappa*(2d0*ERI(p,i,a,b) - ERI(p,i,b,a))*ERI(p,i,a,b)
fk = (1d0 - exp(-2d0*eps**2/kappa**2))/eps
dfk = - fk/eps + 4d0*kappa**2*exp(-2d0*eps**2/kappa**2)
SigC(p) = SigC(p) + num*fk
Z(p) = Z(p) - num*dfk
SigC(p) = SigC(p) + num*eps/(eps**2 + eta**2)
Z(p) = Z(p) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2
end do
end do

2
src/GF/UG0F2.f90
View File

@ -79,7 +79,7 @@ subroutine UG0F2(BSE,TDA,dBSE,dTDA,spin_conserved,spin_flip,linearize,eta,regula
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)
call UGF2_reg_self_energy_diag(nBas,nC,nO,nV,nR,eta,ERI_aaaa,ERI_aabb,ERI_bbbb,eHF,eHF,SigC,Z)
else

84
src/GF/unrestricted_regularized_self_energy_GF2.f90 → src/GF/UGF2_reg_self_energy.f90
View File

@ -1,4 +1,4 @@
subroutine unrestricted_regularized_self_energy_GF2(nBas,nC,nO,nV,nR,eta,ERI_aa,ERI_ab,ERI_bb,eHF,eGF2,SigC,Z)
subroutine UGF2_reg_self_energy(nBas,nC,nO,nV,nR,eta,ERI_aa,ERI_ab,ERI_bb,eHF,eGF2,SigC,Z)
! Perform unrestricted GF2 self-energy and its renormalization factor
@ -26,8 +26,8 @@ subroutine unrestricted_regularized_self_energy_GF2(nBas,nC,nO,nV,nR,eta,ERI_aa,
integer :: i,j,a,b
double precision :: eps,num
double precision :: s
double precision :: kappa
double precision :: fk,dfk
! Output variables
@ -45,7 +45,7 @@ subroutine unrestricted_regularized_self_energy_GF2(nBas,nC,nO,nV,nR,eta,ERI_aa,
! Parameters for regularized calculations !
!-----------------------------------------!
kappa = 1.1d0
s = 100d0
!----------------!
! Spin-up sector
@ -63,13 +63,11 @@ subroutine unrestricted_regularized_self_energy_GF2(nBas,nC,nO,nV,nR,eta,ERI_aa,
eps = eGF2(p,1) + eHF(i,1) - eHF(a,1) - eHF(b,1)
num = ERI_aa(i,q,a,b)*ERI_aa(a,b,i,p) &
- ERI_aa(i,q,a,b)*ERI_aa(a,b,p,i)
kappa = exp(-2d0*eps**2*s)
num = kappa*num
fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
dfk = - 1d0/eps + 2d0*kappa*exp(-kappa*abs(eps))/(1d0 - exp(-kappa*abs(eps)))
dfk = dfk*fk
SigC(p,q,1) = SigC(p,q,1) + num*fk
if(p == q) Z(p,1) = Z(p,1) - num*dfk
SigC(p,q,1) = SigC(p,q,1) + num*eps/(eps**2 + eta**2)
if(p == q) Z(p,1) = Z(p,1) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2
enddo
enddo
@ -83,13 +81,11 @@ subroutine unrestricted_regularized_self_energy_GF2(nBas,nC,nO,nV,nR,eta,ERI_aa,
eps = eGF2(p,1) + eHF(i,2) - eHF(a,2) - eHF(b,1)
num = ERI_ab(q,i,b,a)*ERI_ab(b,a,p,i)
kappa = exp(-2d0*eps**2*s)
num = kappa*num
fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
dfk = - 1d0/eps + 2d0*kappa*exp(-kappa*abs(eps))/(1d0 - exp(-kappa*abs(eps)))
dfk = dfk*fk
SigC(p,q,1) = SigC(p,q,1) + num*fk
if(p == q) Z(p,1) = Z(p,1) - num*dfk
SigC(p,q,1) = SigC(p,q,1) + num*eps/(eps**2 + eta**2)
if(p == q) Z(p,1) = Z(p,1) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2
enddo
enddo
@ -104,13 +100,11 @@ subroutine unrestricted_regularized_self_energy_GF2(nBas,nC,nO,nV,nR,eta,ERI_aa,
eps = eGF2(p,1) + eHF(a,1) - eHF(i,1) - eHF(j,1)
num = ERI_aa(a,q,i,j)*ERI_aa(i,j,a,p) &
- ERI_aa(a,q,i,j)*ERI_aa(i,j,p,a)
kappa = exp(-2d0*eps**2*s)
num = kappa*num
fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
dfk = - 1d0/eps + 2d0*kappa*exp(-kappa*abs(eps))/(1d0 - exp(-kappa*abs(eps)))
dfk = dfk*fk
SigC(p,q,1) = SigC(p,q,1) + num*fk
if(p == q) Z(p,1) = Z(p,1) - num*dfk
SigC(p,q,1) = SigC(p,q,1) + num*eps/(eps**2 + eta**2)
if(p == q) Z(p,1) = Z(p,1) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2
enddo
enddo
@ -124,13 +118,11 @@ subroutine unrestricted_regularized_self_energy_GF2(nBas,nC,nO,nV,nR,eta,ERI_aa,
eps = eGF2(p,1) + eHF(a,2) - eHF(i,2) - eHF(j,1)
num = ERI_ab(q,a,j,i)*ERI_ab(j,i,p,a)
kappa = exp(-2d0*eps**2*s)
num = kappa*num
fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
dfk = - 1d0/eps + 2d0*kappa*exp(-kappa*abs(eps))/(1d0 - exp(-kappa*abs(eps)))
dfk = dfk*fk
SigC(p,q,1) = SigC(p,q,1) + num*fk
if(p == q) Z(p,1) = Z(p,1) - num*dfk
SigC(p,q,1) = SigC(p,q,1) + num*eps/(eps**2 + eta**2)
if(p == q) Z(p,1) = Z(p,1) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2
enddo
enddo
@ -155,10 +147,8 @@ subroutine unrestricted_regularized_self_energy_GF2(nBas,nC,nO,nV,nR,eta,ERI_aa,
eps = eGF2(p,2) + eHF(i,2) - eHF(a,2) - eHF(b,2)
num = ERI_bb(i,q,a,b)*ERI_bb(a,b,i,p) &
- ERI_bb(i,q,a,b)*ERI_bb(a,b,p,i)
fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
dfk = - 1d0/eps + 2d0*kappa*exp(-kappa*abs(eps))/(1d0 - exp(-kappa*abs(eps)))
dfk = dfk*fk
kappa = exp(-2d0*eps**2*s)
num = kappa*num
SigC(p,q,2) = SigC(p,q,2) + num*eps/(eps**2 + eta**2)
if(p == q) Z(p,2) = Z(p,2) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2
@ -175,13 +165,11 @@ subroutine unrestricted_regularized_self_energy_GF2(nBas,nC,nO,nV,nR,eta,ERI_aa,
eps = eGF2(p,2) + eHF(i,1) - eHF(a,1) - eHF(b,2)
num = ERI_ab(i,q,a,b)*ERI_ab(a,b,i,p)
kappa = exp(-2d0*eps**2*s)
num = kappa*num
fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
dfk = - 1d0/eps + 2d0*kappa*exp(-kappa*abs(eps))/(1d0 - exp(-kappa*abs(eps)))
dfk = dfk*fk
SigC(p,q,2) = SigC(p,q,2) + num*fk
if(p == q) Z(p,2) = Z(p,2) - num*dfk
SigC(p,q,2) = SigC(p,q,2) + num*eps/(eps**2 + eta**2)
if(p == q) Z(p,2) = Z(p,2) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2
enddo
enddo
@ -196,13 +184,11 @@ subroutine unrestricted_regularized_self_energy_GF2(nBas,nC,nO,nV,nR,eta,ERI_aa,
eps = eGF2(p,2) + eHF(a,2) - eHF(i,2) - eHF(j,2)
num = ERI_bb(a,q,i,j)*ERI_bb(i,j,a,p) &
- ERI_bb(a,q,i,j)*ERI_bb(i,j,p,a)
kappa = exp(-2d0*eps**2*s)
num = kappa*num
fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
dfk = - 1d0/eps + 2d0*kappa*exp(-kappa*abs(eps))/(1d0 - exp(-kappa*abs(eps)))
dfk = dfk*fk
SigC(p,q,2) = SigC(p,q,2) + num*fk
if(p == q) Z(p,2) = Z(p,2) - num*dfk
SigC(p,q,2) = SigC(p,q,2) + num*eps/(eps**2 + eta**2)
if(p == q) Z(p,2) = Z(p,2) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2
enddo
enddo
@ -216,13 +202,11 @@ subroutine unrestricted_regularized_self_energy_GF2(nBas,nC,nO,nV,nR,eta,ERI_aa,
eps = eGF2(p,2) + eHF(a,1) - eHF(i,1) - eHF(j,2)
num = ERI_ab(a,q,i,j)*ERI_ab(i,j,a,p)
kappa = exp(-2d0*eps**2*s)
num = kappa*num
fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
dfk = - 1d0/eps + 2d0*kappa*exp(-kappa*abs(eps))/(1d0 - exp(-kappa*abs(eps)))
dfk = dfk*fk
SigC(p,q,2) = SigC(p,q,2) + num*fk
if(p == q) Z(p,2) = Z(p,2) - num*dfk
SigC(p,q,2) = SigC(p,q,2) + num*eps/(eps**2 + eta**2)
if(p == q) Z(p,2) = Z(p,2) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2
enddo
enddo
@ -233,4 +217,4 @@ subroutine unrestricted_regularized_self_energy_GF2(nBas,nC,nO,nV,nR,eta,ERI_aa,
Z(:,:) = 1d0/(1d0 - Z(:,:))
end subroutine unrestricted_regularized_self_energy_GF2
end subroutine

88
src/GF/unrestricted_regularized_self_energy_GF2_diag.f90 → src/GF/UGF2_reg_self_energy_diag.f90
View File

@ -1,4 +1,4 @@
subroutine unrestricted_regularized_self_energy_GF2_diag(nBas,nC,nO,nV,nR,eta,ERI_aa,ERI_ab,ERI_bb,eHF,eGF2,SigC,Z)
subroutine UGF2_reg_self_energy_diag(nBas,nC,nO,nV,nR,eta,ERI_aa,ERI_ab,ERI_bb,eHF,eGF2,SigC,Z)
! Perform unrestricted GF2 self-energy and its renormalization factor
@ -26,8 +26,8 @@ subroutine unrestricted_regularized_self_energy_GF2_diag(nBas,nC,nO,nV,nR,eta,ER
integer :: i,j,a,b
double precision :: eps,num
double precision :: s
double precision :: kappa
double precision :: fk,dfk
! Output variables
@ -44,7 +44,7 @@ subroutine unrestricted_regularized_self_energy_GF2_diag(nBas,nC,nO,nV,nR,eta,ER
! Parameters for regularized calculations !
!-----------------------------------------!
kappa = 1.1d0
s = 100d0
!----------------!
! Spin-up sector
@ -61,13 +61,11 @@ subroutine unrestricted_regularized_self_energy_GF2_diag(nBas,nC,nO,nV,nR,eta,ER
eps = eGF2(p,1) + eHF(i,1) - eHF(a,1) - eHF(b,1)
num = ERI_aa(i,p,a,b)*ERI_aa(a,b,i,p) &
- ERI_aa(i,p,a,b)*ERI_aa(a,b,p,i)
kappa = exp(-2d0*eps**2*s)
num = kappa*num
fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
dfk = - 1d0/eps + 2d0*kappa*exp(-kappa*abs(eps))/(1d0 - exp(-kappa*abs(eps)))
dfk = dfk*fk
SigC(p,1) = SigC(p,1) + num*fk
Z(p,1) = Z(p,1) - num*dfk
SigC(p,1) = SigC(p,1) + num*eps/(eps**2 + eta**2)
Z(p,1) = Z(p,1) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2
enddo
enddo
@ -81,13 +79,11 @@ subroutine unrestricted_regularized_self_energy_GF2_diag(nBas,nC,nO,nV,nR,eta,ER
eps = eGF2(p,1) + eHF(i,2) - eHF(a,2) - eHF(b,1)
num = ERI_ab(p,i,b,a)*ERI_ab(b,a,p,i)
kappa = exp(-2d0*eps**2*s)
num = kappa*num
fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
dfk = - 1d0/eps + 2d0*kappa*exp(-kappa*abs(eps))/(1d0 - exp(-kappa*abs(eps)))
dfk = dfk*fk
SigC(p,1) = SigC(p,1) + num*fk
Z(p,1) = Z(p,1) - num*dfk
SigC(p,1) = SigC(p,1) + num*eps/(eps**2 + eta**2)
Z(p,1) = Z(p,1) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2
enddo
enddo
@ -102,13 +98,11 @@ subroutine unrestricted_regularized_self_energy_GF2_diag(nBas,nC,nO,nV,nR,eta,ER
eps = eGF2(p,1) + eHF(a,1) - eHF(i,1) - eHF(j,1)
num = ERI_aa(a,p,i,j)*ERI_aa(i,j,a,p) &
- ERI_aa(a,p,i,j)*ERI_aa(i,j,p,a)
kappa = exp(-2d0*eps**2*s)
num = kappa*num
fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
dfk = - 1d0/eps + 2d0*kappa*exp(-kappa*abs(eps))/(1d0 - exp(-kappa*abs(eps)))
dfk = dfk*fk
SigC(p,1) = SigC(p,1) + num*fk
Z(p,1) = Z(p,1) - num*dfk
SigC(p,1) = SigC(p,1) + num*eps/(eps**2 + eta**2)
Z(p,1) = Z(p,1) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2
enddo
enddo
@ -122,13 +116,11 @@ subroutine unrestricted_regularized_self_energy_GF2_diag(nBas,nC,nO,nV,nR,eta,ER
eps = eGF2(p,1) + eHF(a,2) - eHF(i,2) - eHF(j,1)
num = ERI_ab(p,a,j,i)*ERI_ab(j,i,p,a)
kappa = exp(-2d0*eps**2*s)
num = kappa*num
fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
dfk = - 1d0/eps + 2d0*kappa*exp(-kappa*abs(eps))/(1d0 - exp(-kappa*abs(eps)))
dfk = dfk*fk
SigC(p,1) = SigC(p,1) + num*fk
Z(p,1) = Z(p,1) - num*dfk
SigC(p,1) = SigC(p,1) + num*eps/(eps**2 + eta**2)
Z(p,1) = Z(p,1) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2
enddo
enddo
@ -151,13 +143,11 @@ subroutine unrestricted_regularized_self_energy_GF2_diag(nBas,nC,nO,nV,nR,eta,ER
eps = eGF2(p,2) + eHF(i,2) - eHF(a,2) - eHF(b,2)
num = ERI_bb(i,p,a,b)*ERI_bb(a,b,i,p) &
- ERI_bb(i,p,a,b)*ERI_bb(a,b,p,i)
kappa = exp(-2d0*eps**2*s)
num = kappa*num
fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
dfk = - 1d0/eps + 2d0*kappa*exp(-kappa*abs(eps))/(1d0 - exp(-kappa*abs(eps)))
dfk = dfk*fk
SigC(p,2) = SigC(p,2) + num*fk
Z(p,2) = Z(p,2) - num*dfk
SigC(p,2) = SigC(p,2) + num*eps/(eps**2 + eta**2)
Z(p,2) = Z(p,2) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2
enddo
enddo
@ -171,13 +161,11 @@ subroutine unrestricted_regularized_self_energy_GF2_diag(nBas,nC,nO,nV,nR,eta,ER
eps = eGF2(p,2) + eHF(i,1) - eHF(a,1) - eHF(b,2)
num = ERI_ab(i,p,a,b)*ERI_ab(a,b,i,p)
kappa = exp(-2d0*eps**2*s)
num = kappa*num
fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
dfk = - 1d0/eps + 2d0*kappa*exp(-kappa*abs(eps))/(1d0 - exp(-kappa*abs(eps)))
dfk = dfk*fk
SigC(p,2) = SigC(p,2) + num*fk
Z(p,2) = Z(p,2) - num*dfk
SigC(p,2) = SigC(p,2) + num*eps/(eps**2 + eta**2)
Z(p,2) = Z(p,2) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2
enddo
enddo
@ -192,13 +180,11 @@ subroutine unrestricted_regularized_self_energy_GF2_diag(nBas,nC,nO,nV,nR,eta,ER
eps = eGF2(p,2) + eHF(a,2) - eHF(i,2) - eHF(j,2)
num = ERI_bb(a,p,i,j)*ERI_bb(i,j,a,p) &
- ERI_bb(a,p,i,j)*ERI_bb(i,j,p,a)
kappa = exp(-2d0*eps**2*s)
num = kappa*num
fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
dfk = - 1d0/eps + 2d0*kappa*exp(-kappa*abs(eps))/(1d0 - exp(-kappa*abs(eps)))
dfk = dfk*fk
SigC(p,2) = SigC(p,2) + num*fk
Z(p,2) = Z(p,2) - num*dfk
SigC(p,2) = SigC(p,2) + num*eps/(eps**2 + eta**2)
Z(p,2) = Z(p,2) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2
enddo
enddo
@ -212,13 +198,11 @@ subroutine unrestricted_regularized_self_energy_GF2_diag(nBas,nC,nO,nV,nR,eta,ER
eps = eGF2(p,2) + eHF(a,1) - eHF(i,1) - eHF(j,2)
num = ERI_ab(a,p,i,j)*ERI_ab(i,j,a,p)
kappa = exp(-2d0*eps**2*s)
num = kappa*num
fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
dfk = - 1d0/eps + 2d0*kappa*exp(-kappa*abs(eps))/(1d0 - exp(-kappa*abs(eps)))
dfk = dfk*fk
SigC(p,2) = SigC(p,2) + num*fk
Z(p,2) = Z(p,2) - num*dfk
SigC(p,2) = SigC(p,2) + num*eps/(eps**2 + eta**2)
Z(p,2) = Z(p,2) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2
enddo
enddo
@ -228,4 +212,4 @@ subroutine unrestricted_regularized_self_energy_GF2_diag(nBas,nC,nO,nV,nR,eta,ER
Z(:,:) = 1d0/(1d0 - Z(:,:))
end subroutine unrestricted_regularized_self_energy_GF2_diag
end subroutine

2
src/GF/evGF2.f90
View File

@ -82,7 +82,7 @@ subroutine evGF2(dophBSE,doppBSE,TDA,dBSE,dTDA,maxSCF,thresh,max_diis,singlet,tr
if(regularize) then
call regularized_self_energy_GF2_diag(eta,nBas,nC,nO,nV,nR,eHF,eGF,ERI,SigC,Z)
call GF2_reg_self_energy_diag(eta,nBas,nC,nO,nV,nR,eHF,eGF,ERI,SigC,Z)
else

2
src/GF/evUGF2.f90
View File

@ -113,7 +113,7 @@ subroutine evUGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,spin_conserved,spin_f
if(regularize) then
call unrestricted_regularized_self_energy_GF2_diag(nBas,nC,nO,nV,nR,eta,ERI_aaaa,ERI_aabb,ERI_bbbb,eHF,eGF2,SigC,Z)
call UGF2_reg_self_energy_diag(nBas,nC,nO,nV,nR,eta,ERI_aaaa,ERI_aabb,ERI_bbbb,eHF,eGF2,SigC,Z)
else

2
src/GF/qsGF2.f90
View File

@ -147,7 +147,7 @@ subroutine qsGF2(maxSCF,thresh,max_diis,dophBSE,doppBSE,TDA,dBSE,dTDA,singlet,tr
if(regularize) then
call regularized_self_energy_GF2(eta,nBas,nC,nO,nV,nR,eHF,eGF,ERI_MO,SigC,Z)
call GF2_reg_self_energy(eta,nBas,nC,nO,nV,nR,eHF,eGF,ERI_MO,SigC,Z)
else

2
src/GF/qsUGF2.f90
View File

@ -180,7 +180,7 @@ subroutine qsUGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,spin_conserved,spin_f
if(regularize) then
call unrestricted_regularized_self_energy_GF2(nBas,nC,nO,nV,nR,eta,ERI_aaaa,ERI_aabb,ERI_bbbb,eHF,eGF2,SigC,Z)
call UGF2_reg_self_energy(nBas,nC,nO,nV,nR,eta,ERI_aaaa,ERI_aabb,ERI_bbbb,eHF,eGF2,SigC,Z)
else