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COHSEX

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This commit is contained in:
arjanberger10 2019-07-15 14:19:45 +02:00
parent de7e7aebf3
commit 60636580b9
2 changed files with 12 additions and 14 deletions
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13
src/QuAcK/self_energy_correlation.f90
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@ -13,7 +13,7 @@ subroutine self_energy_correlation(COHSEX,SOSEX,nBas,nC,nO,nV,nR,nS,e,Omega,rho,
! Local variables ! Local variables
integer :: i,j,a,b,x,y,jb integer :: i,j,a,b,p,x,y,jb
double precision :: eps,eta double precision :: eps,eta
! Output variables ! Output variables
@ -34,7 +34,7 @@ subroutine self_energy_correlation(COHSEX,SOSEX,nBas,nC,nO,nV,nR,nS,e,Omega,rho,
if(COHSEX) then if(COHSEX) then
! COHSEX: occupied part of the correlation self-energy ! COHSEX: SEX of the COHSEX correlation self-energy
do x=nC+1,nBas-nR do x=nC+1,nBas-nR
do y=nC+1,nBas-nR do y=nC+1,nBas-nR
@ -43,24 +43,23 @@ subroutine self_energy_correlation(COHSEX,SOSEX,nBas,nC,nO,nV,nR,nS,e,Omega,rho,
do j=nC+1,nO do j=nC+1,nO
do b=nO+1,nBas-nR do b=nO+1,nBas-nR
jb = jb + 1 jb = jb + 1
! SigC(x,y) = SigC(x,y) + 4d0*rho(x,i,jb)*rho(y,i,jb)/Omega(jb) SigC(x,y) = SigC(x,y) + 4d0*rho(x,i,jb)*rho(y,i,jb)/Omega(jb)
SigC(x,y) = SigC(x,y) + 2d0*rho(x,i,jb)*rho(y,i,jb)/Omega(jb)
enddo enddo
enddo enddo
enddo enddo
enddo enddo
enddo enddo
! COHSEX: virtual part of the correlation self-energy ! COHSEX: COH part of the COHSEX correlation self-energy
do x=nC+1,nBas-nR do x=nC+1,nBas-nR
do y=nC+1,nBas-nR do y=nC+1,nBas-nR
do a=nO+1,nBas-nR do p=nC+1,nBas-nR
jb = 0 jb = 0
do j=nC+1,nO do j=nC+1,nO
do b=nO+1,nBas-nR do b=nO+1,nBas-nR
jb = jb + 1 jb = jb + 1
SigC(x,y) = SigC(x,y) - 2d0*rho(x,a,jb)*rho(y,a,jb)/Omega(jb) SigC(x,y) = SigC(x,y) - 2d0*rho(x,p,jb)*rho(y,p,jb)/Omega(jb)
enddo enddo
enddo enddo
enddo enddo

13
src/QuAcK/self_energy_correlation_diag.f90
View File

@ -13,7 +13,7 @@ subroutine self_energy_correlation_diag(COHSEX,SOSEX,nBas,nC,nO,nV,nR,nS,e,Omega
! Local variables ! Local variables
integer :: i,j,a,b,x,jb integer :: i,j,a,b,p,x,jb
double precision :: eps,eta double precision :: eps,eta
double precision,external :: SigC_dcgw double precision,external :: SigC_dcgw
@ -35,7 +35,7 @@ subroutine self_energy_correlation_diag(COHSEX,SOSEX,nBas,nC,nO,nV,nR,nS,e,Omega
if(COHSEX) then if(COHSEX) then
! COHSEX: occupied part of the correlation self-energy ! COHSEX: SEX part of the COHSEX correlation self-energy
do x=nC+1,nBas-nR do x=nC+1,nBas-nR
do i=nC+1,nO do i=nC+1,nO
@ -43,22 +43,21 @@ subroutine self_energy_correlation_diag(COHSEX,SOSEX,nBas,nC,nO,nV,nR,nS,e,Omega
do j=nC+1,nO do j=nC+1,nO
do b=nO+1,nBas-nR do b=nO+1,nBas-nR
jb = jb + 1 jb = jb + 1
! SigC(x) = SigC(x) + 4d0*rho(x,i,jb)**2/Omega(jb) SigC(x) = SigC(x) + 4d0*rho(x,i,jb)**2/Omega(jb)
SigC(x) = SigC(x) + 2d0*rho(x,i,jb)**2/Omega(jb)
enddo enddo
enddo enddo
enddo enddo
enddo enddo
! COHSEX: virtual part of the correlation self-energy ! COHSEX: COH part of the COHSEX correlation self-energy
do x=nC+1,nBas-nR do x=nC+1,nBas-nR
do a=nO+1,nBas-nR do p=nC+1,nBas-nR
jb = 0 jb = 0
do j=nC+1,nO do j=nC+1,nO
do b=nO+1,nBas-nR do b=nO+1,nBas-nR
jb = jb + 1 jb = jb + 1
SigC(x) = SigC(x) - 2d0*rho(x,a,jb)**2/Omega(jb) SigC(x) = SigC(x) - 2d0*rho(x,p,jb)**2/Omega(jb)
enddo enddo
enddo enddo
enddo enddo