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Merge branch 'master' into work_env

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Abdallah Ammar 2024-11-05 07:57:26 +01:00
commit 933780a847
1 changed files with 4 additions and 4 deletions
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8
src/GW/RGW_self_energy.f90
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@ -93,7 +93,7 @@ subroutine RGW_self_energy(eta,nBas,nOrb,nC,nO,nV,nR,nS,e,Om,rho,EcGM,Sig,Z)
!$OMP PARALLEL & !$OMP PARALLEL &
!$OMP SHARED(Sig,Z,rho,eta,nS,nC,nO,nOrb,nR,e,Om) & !$OMP SHARED(Sig,Z,rho,eta,nS,nC,nO,nOrb,nR,e,Om) &
!$OMP PRIVATE(m,i,q,p,eps,num) & !$OMP PRIVATE(m,i,p,eps,num) &
!$OMP DEFAULT(NONE) !$OMP DEFAULT(NONE)
!$OMP DO !$OMP DO
do p=nC+1,nOrb-nR do p=nC+1,nOrb-nR
@ -101,7 +101,7 @@ subroutine RGW_self_energy(eta,nBas,nOrb,nC,nO,nV,nR,nS,e,Om,rho,EcGM,Sig,Z)
do i=nC+1,nO do i=nC+1,nO
eps = e(p) - e(i) + Om(m) eps = e(p) - e(i) + Om(m)
num = 2d0*rho(p,i,m)*rho(q,i,m) num = 2d0*rho(p,i,m)*rho(p,i,m)
Z(p) = Z(p) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2 Z(p) = Z(p) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2
end do end do
@ -114,7 +114,7 @@ subroutine RGW_self_energy(eta,nBas,nOrb,nC,nO,nV,nR,nS,e,Om,rho,EcGM,Sig,Z)
!$OMP PARALLEL & !$OMP PARALLEL &
!$OMP SHARED(Sig,Z,rho,eta,nS,nC,nO,nOrb,nR,e,Om) & !$OMP SHARED(Sig,Z,rho,eta,nS,nC,nO,nOrb,nR,e,Om) &
!$OMP PRIVATE(m,a,q,p,eps,num) & !$OMP PRIVATE(m,a,p,eps,num) &
!$OMP DEFAULT(NONE) !$OMP DEFAULT(NONE)
!$OMP DO !$OMP DO
do p=nC+1,nOrb-nR do p=nC+1,nOrb-nR
@ -122,7 +122,7 @@ subroutine RGW_self_energy(eta,nBas,nOrb,nC,nO,nV,nR,nS,e,Om,rho,EcGM,Sig,Z)
do a=nO+1,nOrb-nR do a=nO+1,nOrb-nR
eps = e(p) - e(a) - Om(m) eps = e(p) - e(a) - Om(m)
num = 2d0*rho(p,a,m)*rho(q,a,m) num = 2d0*rho(p,a,m)*rho(p,a,m)
Z(p) = Z(p) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2 Z(p) = Z(p) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2
end do end do