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debugging AC@BSE

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This commit is contained in:
Pierre-Francois Loos 2024-09-09 20:49:35 +02:00
parent 0cbd4fb10f
commit e2617c1113
10 changed files with 21 additions and 19 deletions
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4
mol/H2.xyz
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@ -1,4 +1,4 @@
2 2
H 0.00000000 -0.37500000 0.00000000 H 0.00000000 0.0 0.0
H 0.00000000 0.37500000 0.00000000 H 0.00000000 0.0 0.74031892

2
mol/LiF.xyz
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@ -1,4 +1,4 @@
2 2
Li 0.0000 0.0000 0.0000 Li 0.0000 0.0000 0.0000
F 0.0000 0.0000 1.58753 F 0.0000 0.0000 1.5732438

2
mol/LiH.xyz
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@ -1,4 +1,4 @@
2 2
Li 0.0000 0.0000 0.0000 Li 0.0000 0.0000 0.0000
H 0.0000 0.0000 1.5921 H 0.0000 0.0000 1.5965276

8
src/GW/RG0W0.f90
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@ -102,8 +102,7 @@ subroutine RG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA
! Compute screening ! ! Compute screening !
!-------------------! !-------------------!
call phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,eHF,ERI,Aph) call phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,eHF,ERI,Aph)
if(.not.TDA_W) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI,Bph) if(.not.TDA_W) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI,Bph)
call phLR(TDA_W,nS,Aph,Bph,EcRPA,Om,XpY,XmY) call phLR(TDA_W,nS,Aph,Bph,EcRPA,Om,XpY,XmY)
@ -160,8 +159,7 @@ subroutine RG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA
! Compute the RPA correlation energy ! Compute the RPA correlation energy
call phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI,Aph) call phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI,Aph)
if(.not.TDA_W) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI,Bph) if(.not.TDA_W) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI,Bph)
call phLR(TDA_W,nS,Aph,Bph,EcRPA,Om,XpY,XmY) call phLR(TDA_W,nS,Aph,Bph,EcRPA,Om,XpY,XmY)
@ -210,7 +208,7 @@ subroutine RG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA
end if end if
call RGW_phACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,dophBSE,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,eHF,eGW,EcBSE) call RGW_phACFDT(exchange_kernel,doXBS,TDA_W,TDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,eHF,eGW,EcBSE)
write(*,*) write(*,*)
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'

14
src/GW/RGW_phACFDT.f90
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@ -1,4 +1,4 @@
subroutine RGW_phACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,eW,e,EcAC) subroutine RGW_phACFDT(exchange_kernel,doXBS,TDA_W,TDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,eW,eGW,EcAC)
! Compute the correlation energy via the adiabatic connection fluctuation dissipation theorem ! Compute the correlation energy via the adiabatic connection fluctuation dissipation theorem
@ -10,10 +10,8 @@ subroutine RGW_phACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,singlet,triplet,
logical,intent(in) :: doXBS logical,intent(in) :: doXBS
logical,intent(in) :: exchange_kernel logical,intent(in) :: exchange_kernel
logical,intent(in) :: dRPA
logical,intent(in) :: TDA_W logical,intent(in) :: TDA_W
logical,intent(in) :: TDA logical,intent(in) :: TDA
logical,intent(in) :: BSE
logical,intent(in) :: singlet logical,intent(in) :: singlet
logical,intent(in) :: triplet logical,intent(in) :: triplet
@ -25,11 +23,12 @@ subroutine RGW_phACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,singlet,triplet,
integer,intent(in) :: nR integer,intent(in) :: nR
integer,intent(in) :: nS integer,intent(in) :: nS
double precision,intent(in) :: eW(nBas) double precision,intent(in) :: eW(nBas)
double precision,intent(in) :: e(nBas) double precision,intent(in) :: eGW(nBas)
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas) double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
! Local variables ! Local variables
logical :: dRPA = .false.
logical :: dRPA_W = .true. logical :: dRPA_W = .true.
integer :: ispin integer :: ispin
integer :: isp_W integer :: isp_W
@ -77,7 +76,6 @@ subroutine RGW_phACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,singlet,triplet,
! Compute (singlet) RPA screening ! Compute (singlet) RPA screening
isp_W = 1 isp_W = 1
EcRPA = 0d0
call phLR_A(isp_W,dRPA_W,nBas,nC,nO,nV,nR,nS,1d0,eW,ERI,Aph) call phLR_A(isp_W,dRPA_W,nBas,nC,nO,nV,nR,nS,1d0,eW,ERI,Aph)
if(.not.TDA_W) call phLR_B(isp_W,dRPA_W,nBas,nC,nO,nV,nR,nS,1d0,ERI,Bph) if(.not.TDA_W) call phLR_B(isp_W,dRPA_W,nBas,nC,nO,nV,nR,nS,1d0,ERI,Bph)
@ -120,6 +118,9 @@ subroutine RGW_phACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,singlet,triplet,
end if end if
call phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,eGW,ERI,Aph)
if(.not.TDA) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,ERI,Bph)
Aph(:,:) = Aph(:,:) + KA(:,:) Aph(:,:) = Aph(:,:) + KA(:,:)
if(.not.TDA) Bph(:,:) = Bph(:,:) + KB(:,:) if(.not.TDA) Bph(:,:) = Bph(:,:) + KB(:,:)
@ -174,6 +175,9 @@ subroutine RGW_phACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,singlet,triplet,
end if end if
call phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,eGW,ERI,Aph)
if(.not.TDA) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,ERI,Bph)
Aph(:,:) = Aph(:,:) + KA(:,:) Aph(:,:) = Aph(:,:) + KA(:,:)
if(.not.TDA) Bph(:,:) = Bph(:,:) + KB(:,:) if(.not.TDA) Bph(:,:) = Bph(:,:) + KB(:,:)

1
src/GW/RGW_phBSE_static_kernel_A.f90
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@ -46,6 +46,7 @@ subroutine RGW_phBSE_static_kernel_A(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,Om,rho,K
chi = chi + rho(i,j,kc)*rho(a,b,kc)*Om(kc)/eps chi = chi + rho(i,j,kc)*rho(a,b,kc)*Om(kc)/eps
end do end do
! KA(ia,jb) = 4d0*chi
KA(ia,jb) = 4d0*lambda*chi KA(ia,jb) = 4d0*lambda*chi
end do end do

1
src/GW/RGW_phBSE_static_kernel_B.f90
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@ -46,6 +46,7 @@ subroutine RGW_phBSE_static_kernel_B(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,Om,rho,K
chi = chi + rho(i,b,kc)*rho(a,j,kc)*Om(kc)/eps chi = chi + rho(i,b,kc)*rho(a,j,kc)*Om(kc)/eps
end do end do
! KB(ia,jb) = 4d0*chi
KB(ia,jb) = 4d0*lambda*chi KB(ia,jb) = 4d0*lambda*chi
end do end do

3
src/GW/SRG_qsRGW.f90
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@ -385,8 +385,7 @@ subroutine SRG_qsRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS
end if end if
call RGW_phACFDT(exchange_kernel, doXBS, .true., TDA_W, TDA, BSE, singlet, triplet, & call RGW_phACFDT(exchange_kernel,doXBS,TDA_W,TDA,singlet,triplet,eta,nOrb,nC,nO,nV,nR,nS,ERI_MO,eGW,eGW,EcBSE)
eta, nOrb, nC, nO, nV, nR, nS, ERI_MO, eGW, eGW, EcBSE)
write(*,*) write(*,*)
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'

2
src/GW/evRGW.f90
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@ -255,7 +255,7 @@ subroutine evRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dop
end if end if
call RGW_phACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,dophBSE,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,eGW,eGW,EcBSE) call RGW_phACFDT(exchange_kernel,doXBS,TDA_W,TDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,eGW,eGW,EcBSE)
write(*,*) write(*,*)
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'

3
src/GW/qsRGW.f90
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@ -351,8 +351,7 @@ subroutine qsRGW(dotest, maxSCF, thresh, max_diis, doACFDT, exchange_kernel, doX
end if end if
call RGW_phACFDT(exchange_kernel, doXBS, .true., TDA_W, TDA, dophBSE, singlet, triplet, & call RGW_phACFDT(exchange_kernel,doXBS,TDA_W,TDA,singlet,triplet,eta,nOrb,nC,nO,nV,nR,nS,ERI_MO,eGW,eGW,EcBSE)
eta, nOrb, nC, nO, nV, nR, nS, ERI_MO, eGW, eGW, EcBSE)
write(*,*) write(*,*)
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'