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ok with ehGT

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This commit is contained in:
Pierre-Francois Loos 2023-06-29 20:46:47 +02:00
parent 3bab883de1
commit a8a8218798
5 changed files with 5 additions and 5 deletions
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2
input/methods
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@ -13,7 +13,7 @@
# 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 F F F F F
# G0T0 evGT qsGT ehG0T0 # G0T0 evGT qsGT ehG0T0
F F F T F F F T
# * unrestricted version available # * unrestricted version available

2
input/options
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@ -15,4 +15,4 @@
# ACFDT: AC Kx XBS # ACFDT: AC Kx XBS
F T T F T T
# BSE: BSE dBSE dTDA evDyn ppBSE BSE2 # BSE: BSE dBSE dTDA evDyn ppBSE BSE2
T T T F F F F T T F F F

2
mol/h2.xyz
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@ -1,4 +1,4 @@
2 2
H 0. 0. 0. H 0. 0. 0.
H 0. 0. 1.2 H 0. 0. 1.4

2
src/GT/ehGT_renormalization_factor.f90
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@ -38,7 +38,7 @@ subroutine ehGT_renormalization_factor(eta,nBas,nC,nO,nV,nR,nS,e,Om,rhoL,rhoR,Z)
do i=nC+1,nO do i=nC+1,nO
do m=1,nS do m=1,nS
eps = e(p) - e(i) + Om(m) eps = e(p) - e(i) + Om(m)
Z(p) = Z(p) - rhoL(p,i,m)*rhoR(p,i,m)*(eps/(eps**2 + eta**2))**2 Z(p) = Z(p) - rhoL(i,p,m)*rhoR(i,p,m)*(eps/(eps**2 + eta**2))**2
end do end do
end do end do
end do end do

2
src/GT/ehGT_self_energy_diag.f90
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@ -43,7 +43,7 @@ subroutine ehGT_self_energy_diag(eta,nBas,nC,nO,nV,nR,nS,e,Om,rhoL,rhoR,EcGM,Sig
do i=nC+1,nO do i=nC+1,nO
do m=1,nS do m=1,nS
eps = e(p) - e(i) + Om(m) eps = e(p) - e(i) + Om(m)
SigC(p) = SigC(p) + rhoL(p,i,m)*rhoR(p,i,m)*eps/(eps**2 + eta**2) SigC(p) = SigC(p) + rhoL(i,p,m)*rhoR(i,p,m)*eps/(eps**2 + eta**2)
end do end do
end do end do
end do end do