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fix bug in T matrix

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This commit is contained in:
Pierre-Francois Loos 2021-11-08 16:45:29 +01:00
parent 388db3ca6e
commit e13c9866fb
5 changed files with 11 additions and 11 deletions
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8
input/methods
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@ -1,5 +1,5 @@
# RHF UHF KS MOM # RHF UHF KS MOM
F F T F T F F F
# MP2* MP3 MP2-F12 # MP2* MP3 MP2-F12
F F F F F F
# CCD DCD CCSD CCSD(T) # CCD DCD CCSD CCSD(T)
@ -11,11 +11,11 @@
# RPA* RPAx* ppRPA # RPA* RPAx* ppRPA
F F F F F F
# G0F2* evGF2* qsGF2* G0F3 evGF3 # G0F2* evGF2* qsGF2* G0F3 evGF3
F F F F F T F F F F
# G0W0* evGW* qsGW* ufG0W0 ufGW # G0W0* evGW* qsGW* ufG0W0 ufGW
F F F F F T F F F F
# G0T0 evGT qsGT # G0T0 evGT qsGT
F F F T F F
# MCMP2 # MCMP2
F F
# * unrestricted version available # * unrestricted version available

4
src/MBPT/dynamic_Tmatrix_A.f90
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@ -60,7 +60,7 @@ subroutine dynamic_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,eGT,Omega1,O
end do end do
do kl=1,nOO do kl=1,nOO
chi = chi + rho2(i,j,kl)*rho2(a,b,kl)*Omega2(kl)/(Omega2(kl)**2 + eta**2) chi = chi - rho2(i,j,kl)*rho2(a,b,kl)*Omega2(kl)/(Omega2(kl)**2 + eta**2)
end do end do
A_dyn(ia,jb) = A_dyn(ia,jb) - 2d0*lambda*chi A_dyn(ia,jb) = A_dyn(ia,jb) - 2d0*lambda*chi
@ -77,7 +77,7 @@ subroutine dynamic_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,eGT,Omega1,O
chi = chi + rho2(i,j,kl)*rho2(a,b,kl)*eps/(eps**2 + eta**2) chi = chi + rho2(i,j,kl)*rho2(a,b,kl)*eps/(eps**2 + eta**2)
end do end do
A_dyn(ia,jb) = A_dyn(ia,jb) - 2d0*lambda*chi A_dyn(ia,jb) = A_dyn(ia,jb) + 2d0*lambda*chi
end do end do
end do end do

2
src/MBPT/dynamic_Tmatrix_ZA.f90
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@ -63,7 +63,7 @@ subroutine dynamic_Tmatrix_ZA(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,eGT,Omega1,
chi = chi + rho2(i,j,kl)*rho2(a,b,kl)*(eps**2 - eta**2)/(eps**2 + eta**2)**2 chi = chi + rho2(i,j,kl)*rho2(a,b,kl)*(eps**2 - eta**2)/(eps**2 + eta**2)**2
end do end do
ZA_dyn(ia,jb) = ZA_dyn(ia,jb) + 2d0*lambda*chi ZA_dyn(ia,jb) = ZA_dyn(ia,jb) - 2d0*lambda*chi
end do end do
end do end do

4
src/MBPT/static_Tmatrix_TA.f90
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@ -52,8 +52,8 @@ subroutine static_Tmatrix_TA(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,ERI,Omega1,r
do kl=1,nOO do kl=1,nOO
eps = Omega2(kl)**2 + eta**2 eps = Omega2(kl)**2 + eta**2
! chi = chi + lambda*rho2(i,j,kl)*rho2(a,b,kl)*Omega2(kl)/eps ! chi = chi - lambda*rho2(i,j,kl)*rho2(a,b,kl)*Omega2(kl)/eps
chi = chi + rho2(i,j,kl)*rho2(a,b,kl)*Omega2(kl)/eps chi = chi - rho2(i,j,kl)*rho2(a,b,kl)*Omega2(kl)/eps
enddo enddo
TA(ia,jb) = TA(ia,jb) + 2d0*lambda*chi TA(ia,jb) = TA(ia,jb) + 2d0*lambda*chi

4
src/MBPT/static_Tmatrix_TB.f90
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@ -52,8 +52,8 @@ subroutine static_Tmatrix_TB(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,ERI,Omega1,r
do kl=1,nOO do kl=1,nOO
eps = Omega2(kl)**2 + eta**2 eps = Omega2(kl)**2 + eta**2
! chi = chi + lambda*rho2(i,b,kl)*rho2(a,j,kl)*Omega2(kl)/eps ! chi = chi - lambda*rho2(i,b,kl)*rho2(a,j,kl)*Omega2(kl)/eps
chi = chi + rho2(i,b,kl)*rho2(a,j,kl)*Omega2(kl)/eps chi = chi - rho2(i,b,kl)*rho2(a,j,kl)*Omega2(kl)/eps
enddo enddo
TB(ia,jb) = TB(ia,jb) + 2d0*lambda*chi TB(ia,jb) = TB(ia,jb) + 2d0*lambda*chi