mirror of
https://github.com/pfloos/quack
synced 2024-12-23 04:43:53 +01:00
fix bug in dSigmaC
This commit is contained in:
parent
1b839647e3
commit
7b06e8ea50
@ -9,11 +9,11 @@
|
||||
# CIS* CIS(D) CID CISD FCI
|
||||
F F F F F
|
||||
# phRPA* phRPAx* crRPA ppRPA
|
||||
F F T F
|
||||
F F F F
|
||||
# G0F2* evGF2* qsGF2* G0F3 evGF3
|
||||
F F F F F
|
||||
# G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW
|
||||
F F F F F F
|
||||
T T T F F F
|
||||
# G0T0pp evGTpp qsGTpp G0T0eh evGTeh qsGTeh
|
||||
F F F F F F
|
||||
# * unrestricted version available
|
||||
|
@ -1,4 +1,4 @@
|
||||
double precision function dSigmaC(x,w,eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho,regularize)
|
||||
double precision function dSigmaC(p,w,eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho,regularize)
|
||||
|
||||
! Compute the derivative of the correlation part of the self-energy
|
||||
|
||||
@ -7,7 +7,7 @@ double precision function dSigmaC(x,w,eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho,regula
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: x
|
||||
integer,intent(in) :: p
|
||||
double precision,intent(in) :: w
|
||||
double precision,intent(in) :: eta
|
||||
integer,intent(in) :: nBas
|
||||
@ -23,7 +23,7 @@ double precision function dSigmaC(x,w,eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho,regula
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: i,j,a,b,p,jb
|
||||
integer :: i,j,a,b,jb
|
||||
double precision :: eps
|
||||
double precision :: Dpijb,Dpajb
|
||||
|
||||
@ -57,7 +57,7 @@ double precision function dSigmaC(x,w,eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho,regula
|
||||
do b=nO+1,nBas-nR
|
||||
jb = jb + 1
|
||||
eps = w - e(i) + Omega(jb)
|
||||
dSigmaC = dSigmaC - 2d0*rho(x,i,jb)**2*(eps**2 - eta**2)/(eps**2 + eta**2)**2
|
||||
dSigmaC = dSigmaC - 2d0*rho(p,i,jb)**2*(eps**2 - eta**2)/(eps**2 + eta**2)**2
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
@ -69,7 +69,7 @@ double precision function dSigmaC(x,w,eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho,regula
|
||||
do b=nO+1,nBas-nR
|
||||
jb = jb + 1
|
||||
eps = w - e(a) - Omega(jb)
|
||||
dSigmaC = dSigmaC - 2d0*rho(x,a,jb)**2*(eps**2 - eta**2)/(eps**2 + eta**2)**2
|
||||
dSigmaC = dSigmaC - 2d0*rho(p,a,jb)**2*(eps**2 - eta**2)/(eps**2 + eta**2)**2
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
Loading…
Reference in New Issue
Block a user