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fix bug in dSigmaC

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This commit is contained in:
Pierre-Francois Loos 2023-07-18 15:07:07 +02:00
parent 1b839647e3
commit 7b06e8ea50
2 changed files with 7 additions and 7 deletions
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4
input/methods
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@ -9,11 +9,11 @@
# CIS* CIS(D) CID CISD FCI # CIS* CIS(D) CID CISD FCI
F F F F F F F F F F
# phRPA* phRPAx* crRPA ppRPA # phRPA* phRPAx* crRPA ppRPA
F F T F F F F F
# G0F2* evGF2* qsGF2* G0F3 evGF3 # G0F2* evGF2* qsGF2* G0F3 evGF3
F F F F F F F F F F
# G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW # 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 # G0T0pp evGTpp qsGTpp G0T0eh evGTeh qsGTeh
F F F F F F F F F F F F
# * unrestricted version available # * unrestricted version available

10
src/GW/dSigmaC.f90
View File

@ -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 ! 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 ! Input variables
integer,intent(in) :: x integer,intent(in) :: p
double precision,intent(in) :: w double precision,intent(in) :: w
double precision,intent(in) :: eta double precision,intent(in) :: eta
integer,intent(in) :: nBas 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 ! Local variables
integer :: i,j,a,b,p,jb integer :: i,j,a,b,jb
double precision :: eps double precision :: eps
double precision :: Dpijb,Dpajb 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 do b=nO+1,nBas-nR
jb = jb + 1 jb = jb + 1
eps = w - e(i) + Omega(jb) 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 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 do b=nO+1,nBas-nR
jb = jb + 1 jb = jb + 1
eps = w - e(a) - Omega(jb) 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 enddo
enddo enddo