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fix bug GM@GT

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This commit is contained in:
Pierre-Francois Loos 2022-01-07 09:37:11 +01:00
parent 16066f96d8
commit 0cdf014817
4 changed files with 12 additions and 12 deletions
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4
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 pCCD DCD CCSD CCSD(T) # CCD pCCD DCD CCSD CCSD(T)
@ -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* 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 F F F
# MCMP2 # MCMP2

16
src/GT/Bethe_Salpeter_Tmatrix.f90
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@ -91,10 +91,10 @@ subroutine Bethe_Salpeter_Tmatrix(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,
call static_Tmatrix_A(ispin,eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,1d0,ERI,Omega1s,rho1s,Omega2s,rho2s,TA) call static_Tmatrix_A(ispin,eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,1d0,ERI,Omega1s,rho1s,Omega2s,rho2s,TA)
if(.not.TDA) call static_Tmatrix_B(ispin,eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,1d0,ERI,Omega1s,rho1s,Omega2s,rho2s,TB) if(.not.TDA) call static_Tmatrix_B(ispin,eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,1d0,ERI,Omega1s,rho1s,Omega2s,rho2s,TB)
! print*,'aa block of TA' print*,'aa block of TA'
! call matout(nS,nS,TA) call matout(nS,nS,TA)
! print*,'aa block of TB' print*,'aa block of TB'
! call matout(nS,nS,TB) call matout(nS,nS,TB)
!---------------------------------------------- !----------------------------------------------
! Compute T-matrix for alpha-alpha block ! Compute T-matrix for alpha-alpha block
@ -111,10 +111,10 @@ subroutine Bethe_Salpeter_Tmatrix(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,
call static_Tmatrix_A(ispin,eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,1d0,ERI,Omega1t,rho1t,Omega2t,rho2t,TA) call static_Tmatrix_A(ispin,eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,1d0,ERI,Omega1t,rho1t,Omega2t,rho2t,TA)
if(.not.TDA) call static_Tmatrix_B(ispin,eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,1d0,ERI,Omega1t,rho1t,Omega2t,rho2t,TB) if(.not.TDA) call static_Tmatrix_B(ispin,eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,1d0,ERI,Omega1t,rho1t,Omega2t,rho2t,TB)
! print*,'aa+ab block of TA' print*,'aa+ab block of TA'
! call matout(nS,nS,TA) call matout(nS,nS,TA)
! print*,'aa+ab block of TB' print*,'aa+ab block of TB'
! call matout(nS,nS,TB) call matout(nS,nS,TB)
!------------------- !-------------------
! Singlet manifold ! Singlet manifold

2
src/GT/self_energy_Tmatrix.f90
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@ -68,7 +68,7 @@ subroutine self_energy_Tmatrix(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,rho1,Omega2
do i=nC+1,nO do i=nC+1,nO
do j=nC+1,nO do j=nC+1,nO
do cd=1,nVV do cd=1,nVV
eps = e(i) + e(j) - Omega2(cd) eps = e(i) + e(j) - Omega1(cd)
EcGM = EcGM - rho1(i,j,cd)*rho1(i,j,cd)*eps/(eps**2 + eta**2) EcGM = EcGM - rho1(i,j,cd)*rho1(i,j,cd)*eps/(eps**2 + eta**2)
enddo enddo
enddo enddo

2
src/GT/self_energy_Tmatrix_diag.f90
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@ -64,7 +64,7 @@ subroutine self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,rho1,O
do i=nC+1,nO do i=nC+1,nO
do j=nC+1,nO do j=nC+1,nO
do cd=1,nVV do cd=1,nVV
eps = e(i) + e(j) - Omega2(cd) eps = e(i) + e(j) - Omega1(cd)
EcGM = EcGM - rho1(i,j,cd)*rho1(i,j,cd)*eps/(eps**2 + eta**2) EcGM = EcGM - rho1(i,j,cd)*rho1(i,j,cd)*eps/(eps**2 + eta**2)
enddo enddo
enddo enddo