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rename ppLR -> ppRLR
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@pfloos
pfloos committed Dec 19, 2024
1 parent a9ee0cf commit 10aa54e
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Showing 24 changed files with 169 additions and 175 deletions.
2 changes: 1 addition & 1 deletion src/GF/GGF2_ppBSE.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -72,7 +72,7 @@ subroutine GGF2_ppBSE(TDA,dBSE,dTDA,eta,nBas,nC,nO,nV,nR,ERI,dipole_int,eGF,EcBS
Cpp(:,:) = Cpp(:,:) + KC_sta(:,:)
Dpp(:,:) = Dpp(:,:) + KD_sta(:,:)

call ppLR(TDA,nOO,nVV,Bpp,Cpp,Dpp,Om1,X1,Y1,Om2,X2,Y2,EcBSE)
call ppGLR(TDA,nOO,nVV,Bpp,Cpp,Dpp,Om1,X1,Y1,Om2,X2,Y2,EcBSE)

call ppLR_transition_vectors(.true.,nBas,nC,nO,nV,nR,nOO,nVV,dipole_int,Om1,X1,Y1,Om2,X2,Y2)

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16 changes: 8 additions & 8 deletions src/GF/RGF2_ppBSE.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -78,15 +78,15 @@ subroutine RGF2_ppBSE(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,ERI,dip
call RGF2_ppBSE_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nVV,1d0,ERI,eGF,KC_sta)
call RGF2_ppBSE_static_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nOO,1d0,ERI,eGF,KD_sta)

if(.not.TDA) call ppLR_B(ispin,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,Bpp)
call ppLR_C(ispin,nBas,nC,nO,nV,nR,nVV,1d0,eGF,ERI,Cpp)
call ppLR_D(ispin,nBas,nC,nO,nV,nR,nOO,1d0,eGF,ERI,Dpp)
if(.not.TDA) call ppRLR_B(ispin,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,Bpp)
call ppRLR_C(ispin,nBas,nC,nO,nV,nR,nVV,1d0,eGF,ERI,Cpp)
call ppRLR_D(ispin,nBas,nC,nO,nV,nR,nOO,1d0,eGF,ERI,Dpp)

Bpp(:,:) = Bpp(:,:) + KB_sta(:,:)
Cpp(:,:) = Cpp(:,:) + KC_sta(:,:)
Dpp(:,:) = Dpp(:,:) + KD_sta(:,:)

call ppLR(TDA,nOO,nVV,Bpp,Cpp,Dpp,Om1,X1,Y1,Om2,X2,Y2,EcBSE(ispin))
call ppRLR(TDA,nOO,nVV,Bpp,Cpp,Dpp,Om1,X1,Y1,Om2,X2,Y2,EcBSE(ispin))

call ppLR_transition_vectors(.true.,nBas,nC,nO,nV,nR,nOO,nVV,dipole_int,Om1,X1,Y1,Om2,X2,Y2)

Expand Down Expand Up @@ -131,15 +131,15 @@ subroutine RGF2_ppBSE(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,ERI,dip
call RGF2_ppBSE_static_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nOO,1d0,ERI,eGF,KD_sta)


if(.not.TDA) call ppLR_B(ispin,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,Bpp)
call ppLR_C(ispin,nBas,nC,nO,nV,nR,nVV,1d0,eGF,ERI,Cpp)
call ppLR_D(ispin,nBas,nC,nO,nV,nR,nOO,1d0,eGF,ERI,Dpp)
if(.not.TDA) call ppRLR_B(ispin,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,Bpp)
call ppRLR_C(ispin,nBas,nC,nO,nV,nR,nVV,1d0,eGF,ERI,Cpp)
call ppRLR_D(ispin,nBas,nC,nO,nV,nR,nOO,1d0,eGF,ERI,Dpp)

Bpp(:,:) = Bpp(:,:) + KB_sta(:,:)
Cpp(:,:) = Cpp(:,:) + KC_sta(:,:)
Dpp(:,:) = Dpp(:,:) + KD_sta(:,:)

call ppLR(TDA,nOO,nVV,Bpp,Cpp,Dpp,Om1,X1,Y1,Om2,X2,Y2,EcBSE(ispin))
call ppRLR(TDA,nOO,nVV,Bpp,Cpp,Dpp,Om1,X1,Y1,Om2,X2,Y2,EcBSE(ispin))

call ppLR_transition_vectors(.false.,nBas,nC,nO,nV,nR,nOO,nVV,dipole_int,Om1,X1,Y1,Om2,X2,Y2)

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32 changes: 16 additions & 16 deletions src/GT/RG0T0pp.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -115,11 +115,11 @@ subroutine RG0T0pp(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,d

allocate(Bpp(nVVs,nOOs),Cpp(nVVs,nVVs),Dpp(nOOs,nOOs))

if(.not.TDA_T) call ppLR_B(isp_T,nOrb,nC,nO,nV,nR,nOOs,nVVs,1d0,ERI,Bpp)
call ppLR_C(isp_T,nOrb,nC,nO,nV,nR,nVVs,1d0,eHF,ERI,Cpp)
call ppLR_D(isp_T,nOrb,nC,nO,nV,nR,nOOs,1d0,eHF,ERI,Dpp)
if(.not.TDA_T) call ppRLR_B(isp_T,nOrb,nC,nO,nV,nR,nOOs,nVVs,1d0,ERI,Bpp)
call ppRLR_C(isp_T,nOrb,nC,nO,nV,nR,nVVs,1d0,eHF,ERI,Cpp)
call ppRLR_D(isp_T,nOrb,nC,nO,nV,nR,nOOs,1d0,eHF,ERI,Dpp)

call ppLR(TDA_T,nOOs,nVVs,Bpp,Cpp,Dpp,Om1s,X1s,Y1s,Om2s,X2s,Y2s,EcRPA(isp_T))
call ppRLR(TDA_T,nOOs,nVVs,Bpp,Cpp,Dpp,Om1s,X1s,Y1s,Om2s,X2s,Y2s,EcRPA(isp_T))

deallocate(Bpp,Cpp,Dpp)

Expand All @@ -136,11 +136,11 @@ subroutine RG0T0pp(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,d

allocate(Bpp(nVVt,nOOt),Cpp(nVVt,nVVt),Dpp(nOOt,nOOt))

if(.not.TDA_T) call ppLR_B(isp_T,nOrb,nC,nO,nV,nR,nOOt,nVVt,1d0,ERI,Bpp)
call ppLR_C(isp_T,nOrb,nC,nO,nV,nR,nVVt,1d0,eHF,ERI,Cpp)
call ppLR_D(isp_T,nOrb,nC,nO,nV,nR,nOOt,1d0,eHF,ERI,Dpp)
if(.not.TDA_T) call ppRLR_B(isp_T,nOrb,nC,nO,nV,nR,nOOt,nVVt,1d0,ERI,Bpp)
call ppRLR_C(isp_T,nOrb,nC,nO,nV,nR,nVVt,1d0,eHF,ERI,Cpp)
call ppRLR_D(isp_T,nOrb,nC,nO,nV,nR,nOOt,1d0,eHF,ERI,Dpp)

call ppLR(TDA_T,nOOt,nVVt,Bpp,Cpp,Dpp,Om1t,X1t,Y1t,Om2t,X2t,Y2t,EcRPA(isp_T))
call ppRLR(TDA_T,nOOt,nVVt,Bpp,Cpp,Dpp,Om1t,X1t,Y1t,Om2t,X2t,Y2t,EcRPA(isp_T))

deallocate(Bpp,Cpp,Dpp)

Expand Down Expand Up @@ -207,11 +207,11 @@ subroutine RG0T0pp(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,d

allocate(Bpp(nVVs,nOOs),Cpp(nVVs,nVVs),Dpp(nOOs,nOOs))

if(.not.TDA_T) call ppLR_B(isp_T,nOrb,nC,nO,nV,nR,nOOs,nVVs,1d0,ERI,Bpp)
call ppLR_C(isp_T,nOrb,nC,nO,nV,nR,nVVs,1d0,eGT,ERI,Cpp)
call ppLR_D(isp_T,nOrb,nC,nO,nV,nR,nOOs,1d0,eGT,ERI,Dpp)
if(.not.TDA_T) call ppRLR_B(isp_T,nOrb,nC,nO,nV,nR,nOOs,nVVs,1d0,ERI,Bpp)
call ppRLR_C(isp_T,nOrb,nC,nO,nV,nR,nVVs,1d0,eGT,ERI,Cpp)
call ppRLR_D(isp_T,nOrb,nC,nO,nV,nR,nOOs,1d0,eGT,ERI,Dpp)

call ppLR(TDA_T,nOOs,nVVs,Bpp,Cpp,Dpp,Om1s,X1s,Y1s,Om2s,X2s,Y2s,EcRPA(isp_T))
call ppRLR(TDA_T,nOOs,nVVs,Bpp,Cpp,Dpp,Om1s,X1s,Y1s,Om2s,X2s,Y2s,EcRPA(isp_T))
! call ppLR_transition_vectors(.true.,nBas,nC,nO,nV,nR,nOOs,nVVs,dipole_int,Om1s,X1s,Y1s,Om2s,X2s,Y2s)

deallocate(Bpp,Cpp,Dpp)
Expand All @@ -220,11 +220,11 @@ subroutine RG0T0pp(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,d

allocate(Bpp(nVVt,nOOt),Cpp(nVVt,nVVt),Dpp(nOOt,nOOt))

if(.not.TDA_T) call ppLR_B(isp_T,nOrb,nC,nO,nV,nR,nOOt,nVVt,1d0,ERI,Bpp)
call ppLR_C(isp_T,nOrb,nC,nO,nV,nR,nVVt,1d0,eGT,ERI,Cpp)
call ppLR_D(isp_T,nOrb,nC,nO,nV,nR,nOOt,1d0,eGT,ERI,Dpp)
if(.not.TDA_T) call ppRLR_B(isp_T,nOrb,nC,nO,nV,nR,nOOt,nVVt,1d0,ERI,Bpp)
call ppRLR_C(isp_T,nOrb,nC,nO,nV,nR,nVVt,1d0,eGT,ERI,Cpp)
call ppRLR_D(isp_T,nOrb,nC,nO,nV,nR,nOOt,1d0,eGT,ERI,Dpp)

call ppLR(TDA_T,nOOt,nVVt,Bpp,Cpp,Dpp,Om1t,X1t,Y1t,Om2t,X2t,Y2t,EcRPA(isp_T))
call ppRLR(TDA_T,nOOt,nVVt,Bpp,Cpp,Dpp,Om1t,X1t,Y1t,Om2t,X2t,Y2t,EcRPA(isp_T))
! call ppLR_transition_vectors(.false.,nBas,nC,nO,nV,nR,nOOt,nVVt,dipole_int,Om1t,X1t,Y1t,Om2t,X2t,Y2t)

deallocate(Bpp,Cpp,Dpp)
Expand Down
32 changes: 16 additions & 16 deletions src/GT/RGTpp_phACFTD.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -140,11 +140,11 @@ subroutine RGTpp_phACFDT(exchange_kernel,doXBS,dRPA,TDA_T,TDA,BSE,singlet,triple

allocate(Bpp(nVVs,nOOs),Cpp(nVVs,nVVs),Dpp(nOOs,nOOs))

if(.not.TDA_T) call ppLR_B(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,lambda,ERI,Bpp)
call ppLR_C(iblock,nBas,nC,nO,nV,nR,nVVs,lambda,eT,ERI,Cpp)
call ppLR_D(iblock,nBas,nC,nO,nV,nR,nOOs,lambda,eT,ERI,Dpp)
if(.not.TDA_T) call ppRLR_B(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,lambda,ERI,Bpp)
call ppRLR_C(iblock,nBas,nC,nO,nV,nR,nVVs,lambda,eT,ERI,Cpp)
call ppRLR_D(iblock,nBas,nC,nO,nV,nR,nOOs,lambda,eT,ERI,Dpp)

call ppLR(TDA_T,nOOs,nVVs,Bpp,Cpp,Dpp,Om1s,X1s,Y1s,Om2s,X2s,Y2s,EcRPA(isp_T))
call ppRLR(TDA_T,nOOs,nVVs,Bpp,Cpp,Dpp,Om1s,X1s,Y1s,Om2s,X2s,Y2s,EcRPA(isp_T))

deallocate(Bpp,Cpp,Dpp)

Expand All @@ -158,11 +158,11 @@ subroutine RGTpp_phACFDT(exchange_kernel,doXBS,dRPA,TDA_T,TDA,BSE,singlet,triple

allocate(Bpp(nVVt,nOOt),Cpp(nVVt,nVVt),Dpp(nOOt,nOOt))

if(.not.TDA_T) call ppLR_B(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,lambda,ERI,Bpp)
call ppLR_C(iblock,nBas,nC,nO,nV,nR,nVVt,lambda,eT,ERI,Cpp)
call ppLR_D(iblock,nBas,nC,nO,nV,nR,nOOt,lambda,eT,ERI,Dpp)
if(.not.TDA_T) call ppRLR_B(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,lambda,ERI,Bpp)
call ppRLR_C(iblock,nBas,nC,nO,nV,nR,nVVt,lambda,eT,ERI,Cpp)
call ppRLR_D(iblock,nBas,nC,nO,nV,nR,nOOt,lambda,eT,ERI,Dpp)

call ppLR(TDA_T,nOOt,nVVt,Bpp,Cpp,Dpp,Om1t,X1t,Y1t,Om2t,X2t,Y2t,EcRPA(isp_T))
call ppRLR(TDA_T,nOOt,nVVt,Bpp,Cpp,Dpp,Om1t,X1t,Y1t,Om2t,X2t,Y2t,EcRPA(isp_T))

deallocate(Bpp,Cpp,Dpp)

Expand Down Expand Up @@ -224,11 +224,11 @@ subroutine RGTpp_phACFDT(exchange_kernel,doXBS,dRPA,TDA_T,TDA,BSE,singlet,triple

allocate(Bpp(nVVs,nOOs),Cpp(nVVs,nVVs),Dpp(nOOs,nOOs))

if(.not.TDA_T) call ppLR_B(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,lambda,ERI,Bpp)
call ppLR_C(iblock,nBas,nC,nO,nV,nR,nVVs,lambda,eT,ERI,Cpp)
call ppLR_D(iblock,nBas,nC,nO,nV,nR,nOOs,lambda,eT,ERI,Dpp)
if(.not.TDA_T) call ppRLR_B(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,lambda,ERI,Bpp)
call ppRLR_C(iblock,nBas,nC,nO,nV,nR,nVVs,lambda,eT,ERI,Cpp)
call ppRLR_D(iblock,nBas,nC,nO,nV,nR,nOOs,lambda,eT,ERI,Dpp)

call ppLR(TDA_T,nOOs,nVVs,Bpp,Cpp,Dpp,Om1s,X1s,Y1s,Om2s,X2s,Y2s,EcRPA(isp_T))
call ppRLR(TDA_T,nOOs,nVVs,Bpp,Cpp,Dpp,Om1s,X1s,Y1s,Om2s,X2s,Y2s,EcRPA(isp_T))

deallocate(Bpp,Cpp,Dpp)

Expand All @@ -242,11 +242,11 @@ subroutine RGTpp_phACFDT(exchange_kernel,doXBS,dRPA,TDA_T,TDA,BSE,singlet,triple

allocate(Bpp(nVVt,nOOt),Cpp(nVVt,nVVt),Dpp(nOOt,nOOt))

if(.not.TDA_T) call ppLR_B(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,lambda,ERI,Bpp)
call ppLR_C(iblock,nBas,nC,nO,nV,nR,nVVt,lambda,eT,ERI,Cpp)
call ppLR_D(iblock,nBas,nC,nO,nV,nR,nOOt,lambda,eT,ERI,Dpp)
if(.not.TDA_T) call ppRLR_B(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,lambda,ERI,Bpp)
call ppRLR_C(iblock,nBas,nC,nO,nV,nR,nVVt,lambda,eT,ERI,Cpp)
call ppRLR_D(iblock,nBas,nC,nO,nV,nR,nOOt,lambda,eT,ERI,Dpp)

call ppLR(TDA_T,nOOt,nVVt,Bpp,Cpp,Dpp,Om1t,X1t,Y1t,Om2t,X2t,Y2t,EcRPA(isp_T))
call ppRLR(TDA_T,nOOt,nVVt,Bpp,Cpp,Dpp,Om1t,X1t,Y1t,Om2t,X2t,Y2t,EcRPA(isp_T))

deallocate(Bpp,Cpp,Dpp)

Expand Down
16 changes: 8 additions & 8 deletions src/GT/RGTpp_phBSE.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -97,11 +97,11 @@ subroutine RGTpp_phBSE(exchange_kernel,TDA_T,TDA,dBSE,dTDA,singlet,triplet,eta,n

allocate(Bpp(nVVs,nOOs),Cpp(nVVs,nVVs),Dpp(nOOs,nOOs))

if(.not.TDA_T) call ppLR_B(ispin,nOrb,nC,nO,nV,nR,nOOs,nVVs,1d0,ERI,Bpp)
call ppLR_C(ispin,nOrb,nC,nO,nV,nR,nVVs,1d0,eT,ERI,Cpp)
call ppLR_D(ispin,nOrb,nC,nO,nV,nR,nOOs,1d0,eT,ERI,Dpp)
if(.not.TDA_T) call ppRLR_B(ispin,nOrb,nC,nO,nV,nR,nOOs,nVVs,1d0,ERI,Bpp)
call ppRLR_C(ispin,nOrb,nC,nO,nV,nR,nVVs,1d0,eT,ERI,Cpp)
call ppRLR_D(ispin,nOrb,nC,nO,nV,nR,nOOs,1d0,eT,ERI,Dpp)

call ppLR(TDA_T,nOOs,nVVs,Bpp,Cpp,Dpp,Om1s,X1s,Y1s,Om2s,X2s,Y2s,EcRPA(ispin))
call ppRLR(TDA_T,nOOs,nVVs,Bpp,Cpp,Dpp,Om1s,X1s,Y1s,Om2s,X2s,Y2s,EcRPA(ispin))

deallocate(Bpp,Cpp,Dpp)

Expand All @@ -116,11 +116,11 @@ subroutine RGTpp_phBSE(exchange_kernel,TDA_T,TDA,dBSE,dTDA,singlet,triplet,eta,n

allocate(Bpp(nVVt,nOOt),Cpp(nVVt,nVVt),Dpp(nOOt,nOOt))

if(.not.TDA_T) call ppLR_B(ispin,nOrb,nC,nO,nV,nR,nOOt,nVVt,1d0,ERI,Bpp)
call ppLR_C(ispin,nOrb,nC,nO,nV,nR,nVVt,1d0,eT,ERI,Cpp)
call ppLR_D(ispin,nOrb,nC,nO,nV,nR,nOOt,1d0,eT,ERI,Dpp)
if(.not.TDA_T) call ppRLR_B(ispin,nOrb,nC,nO,nV,nR,nOOt,nVVt,1d0,ERI,Bpp)
call ppRLR_C(ispin,nOrb,nC,nO,nV,nR,nVVt,1d0,eT,ERI,Cpp)
call ppRLR_D(ispin,nOrb,nC,nO,nV,nR,nOOt,1d0,eT,ERI,Dpp)

call ppLR(TDA_T,nOOt,nVVt,Bpp,Cpp,Dpp,Om1t,X1t,Y1t,Om2t,X2t,Y2t,EcRPA(ispin))
call ppRLR(TDA_T,nOOt,nVVt,Bpp,Cpp,Dpp,Om1t,X1t,Y1t,Om2t,X2t,Y2t,EcRPA(ispin))

deallocate(Bpp,Cpp,Dpp)

Expand Down
32 changes: 16 additions & 16 deletions src/GT/RGTpp_ppBSE.f90
View file
Original file line number Diff line number Diff line change
Expand Up @@ -65,14 +65,14 @@ subroutine RGTpp_ppBSE(TDA_T,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,

allocate(Bpp(nVVs,nOOs),Cpp(nVVs,nVVs),Dpp(nOOs,nOOs))

if(.not.TDA_T) call ppLR_B(isp_T,nBas,nC,nO,nV,nR,nOOs,nVVs,1d0,ERI,Bpp)
call ppLR_C(isp_T,nBas,nC,nO,nV,nR,nVVs,1d0,eT,ERI,Cpp)
call ppLR_D(isp_T,nBas,nC,nO,nV,nR,nOOs,1d0,eT,ERI,Dpp)
if(.not.TDA_T) call ppRLR_B(isp_T,nBas,nC,nO,nV,nR,nOOs,nVVs,1d0,ERI,Bpp)
call ppRLR_C(isp_T,nBas,nC,nO,nV,nR,nVVs,1d0,eT,ERI,Cpp)
call ppRLR_D(isp_T,nBas,nC,nO,nV,nR,nOOs,1d0,eT,ERI,Dpp)

allocate(Om1s(nVVs),X1s(nVVs,nVVs),Y1s(nOOs,nVVs))
allocate(Om2s(nOOs),X2s(nVVs,nOOs),Y2s(nOOs,nOOs))

call ppLR(TDA_T,nOOs,nVVs,Bpp,Cpp,Dpp,Om1s,X1s,Y1s,Om2s,X2s,Y2s,EcRPA(isp_T))
call ppRLR(TDA_T,nOOs,nVVs,Bpp,Cpp,Dpp,Om1s,X1s,Y1s,Om2s,X2s,Y2s,EcRPA(isp_T))
! call ppLR_transition_vectors(.true.,nBas,nC,nO,nV,nR,nOOs,nVVs,dipole_int,Om1s,X1s,Y1s,Om2s,X2s,Y2s)

allocate(rho1s(nBas,nBas,nVVs),rho2s(nBas,nBas,nOOs))
Expand All @@ -87,14 +87,14 @@ subroutine RGTpp_ppBSE(TDA_T,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,

allocate(Bpp(nVVt,nOOt),Cpp(nVVt,nVVt),Dpp(nOOt,nOOt))

if(.not.TDA_T) call ppLR_B(isp_T,nBas,nC,nO,nV,nR,nOOt,nVVt,1d0,ERI,Bpp)
call ppLR_C(isp_T,nBas,nC,nO,nV,nR,nVVt,1d0,eT,ERI,Cpp)
call ppLR_D(isp_T,nBas,nC,nO,nV,nR,nOOt,1d0,eT,ERI,Dpp)
if(.not.TDA_T) call ppRLR_B(isp_T,nBas,nC,nO,nV,nR,nOOt,nVVt,1d0,ERI,Bpp)
call ppRLR_C(isp_T,nBas,nC,nO,nV,nR,nVVt,1d0,eT,ERI,Cpp)
call ppRLR_D(isp_T,nBas,nC,nO,nV,nR,nOOt,1d0,eT,ERI,Dpp)

allocate(Om1t(nVVt),X1t(nVVt,nVVt),Y1t(nOOt,nVVt))
allocate(Om2t(nOOt),X2t(nVVt,nOOt),Y2t(nOOt,nOOt))

call ppLR(TDA_T,nOOt,nVVt,Bpp,Cpp,Dpp,Om1t,X1t,Y1t,Om2t,X2t,Y2t,EcRPA(isp_T))
call ppRLR(TDA_T,nOOt,nVVt,Bpp,Cpp,Dpp,Om1t,X1t,Y1t,Om2t,X2t,Y2t,EcRPA(isp_T))
! call ppLR_transition_vectors(.false.,nBas,nC,nO,nV,nR,nOOt,nVVt,dipole_int,Om1t,X1t,Y1t,Om2t,X2t,Y2t)

allocate(rho1t(nBas,nBas,nVVt),rho2t(nBas,nBas,nOOt))
Expand Down Expand Up @@ -146,9 +146,9 @@ subroutine RGTpp_ppBSE(TDA_T,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,
allocate(Bpp(nVVs,nOOs),Cpp(nVVs,nVVs),Dpp(nOOs,nOOs))
allocate(KB_sta(nVVs,nOOs),KC_sta(nVVs,nVVs),KD_sta(nOOs,nOOs))

if(.not.TDA) call ppLR_B(ispin,nBas,nC,nO,nV,nR,nOOs,nVVs,1d0,ERI,Bpp)
call ppLR_C(ispin,nBas,nC,nO,nV,nR,nVVs,1d0,eGT,ERI,Cpp)
call ppLR_D(ispin,nBas,nC,nO,nV,nR,nOOs,1d0,eGT,ERI,Dpp)
if(.not.TDA) call ppRLR_B(ispin,nBas,nC,nO,nV,nR,nOOs,nVVs,1d0,ERI,Bpp)
call ppRLR_C(ispin,nBas,nC,nO,nV,nR,nVVs,1d0,eGT,ERI,Cpp)
call ppRLR_D(ispin,nBas,nC,nO,nV,nR,nOOs,1d0,eGT,ERI,Dpp)

if(.not.TDA) call RGTpp_ppBSE_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nOOs,nVVs,1d0,eGT,Taaaa,Tabab,Tbaab,KB_sta)
call RGTpp_ppBSE_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nOOs,nVVs,1d0,eGT,Taaaa,Tabab,Tbaab,KC_sta)
Expand All @@ -158,7 +158,7 @@ subroutine RGTpp_ppBSE(TDA_T,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,
Cpp(:,:) = Cpp(:,:) + KC_sta(:,:)
Dpp(:,:) = Dpp(:,:) + KD_sta(:,:)

call ppLR(TDA,nOOs,nVVs,Bpp,Cpp,Dpp,Om1s,X1s,Y1s,Om2s,X2s,Y2s,EcBSE(ispin))
call ppRLR(TDA,nOOs,nVVs,Bpp,Cpp,Dpp,Om1s,X1s,Y1s,Om2s,X2s,Y2s,EcBSE(ispin))

call ppLR_transition_vectors(.true.,nBas,nC,nO,nV,nR,nOOs,nVVs,dipole_int,Om1s,X1s,Y1s,Om2s,X2s,Y2s)

Expand All @@ -184,9 +184,9 @@ subroutine RGTpp_ppBSE(TDA_T,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,
allocate(Bpp(nVVt,nOOt),Cpp(nVVt,nVVt),Dpp(nOOt,nOOt))
allocate(KB_sta(nVVt,nOOt),KC_sta(nVVt,nVVt),KD_sta(nOOt,nOOt))

if(.not.TDA) call ppLR_B(ispin,nBas,nC,nO,nV,nR,nOOt,nVVt,1d0,ERI,Bpp)
call ppLR_C(ispin,nBas,nC,nO,nV,nR,nVVt,1d0,eGT,ERI,Cpp)
call ppLR_D(ispin,nBas,nC,nO,nV,nR,nOOt,1d0,eGT,ERI,Dpp)
if(.not.TDA) call ppRLR_B(ispin,nBas,nC,nO,nV,nR,nOOt,nVVt,1d0,ERI,Bpp)
call ppRLR_C(ispin,nBas,nC,nO,nV,nR,nVVt,1d0,eGT,ERI,Cpp)
call ppRLR_D(ispin,nBas,nC,nO,nV,nR,nOOt,1d0,eGT,ERI,Dpp)

if(.not.TDA) call RGTpp_ppBSE_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nOOt,nVVt,1d0,eGT,Taaaa,Tabab,Tbaab,KB_sta)
call RGTpp_ppBSE_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nOOt,nVVt,1d0,eGT,Taaaa,Tabab,Tbaab,KC_sta)
Expand All @@ -196,7 +196,7 @@ subroutine RGTpp_ppBSE(TDA_T,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,
Cpp(:,:) = Cpp(:,:) + KC_sta(:,:)
Dpp(:,:) = Dpp(:,:) + KD_sta(:,:)

call ppLR(TDA,nOOt,nVVt,Bpp,Cpp,Dpp,Om1t,X1t,Y1t,Om2t,X2t,Y2t,EcBSE(ispin))
call ppRLR(TDA,nOOt,nVVt,Bpp,Cpp,Dpp,Om1t,X1t,Y1t,Om2t,X2t,Y2t,EcBSE(ispin))

call ppLR_transition_vectors(.false.,nBas,nC,nO,nV,nR,nOOt,nVVt,dipole_int,Om1t,X1t,Y1t,Om2t,X2t,Y2t)

Expand Down
16 changes: 8 additions & 8 deletions src/GT/evRGTpp.f90
View file
Original file line number Diff line number Diff line change
Expand Up @@ -135,11 +135,11 @@ subroutine evRGTpp(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,B

allocate(Bpp(nVVs,nOOs),Cpp(nVVs,nVVs),Dpp(nOOs,nOOs))

if(.not.TDA_T) call ppLR_B(ispin,nOrb,nC,nO,nV,nR,nOOs,nVVs,1d0,ERI,Bpp)
call ppLR_C(ispin,nOrb,nC,nO,nV,nR,nVVs,1d0,eGT,ERI,Cpp)
call ppLR_D(ispin,nOrb,nC,nO,nV,nR,nOOs,1d0,eGT,ERI,Dpp)
if(.not.TDA_T) call ppRLR_B(ispin,nOrb,nC,nO,nV,nR,nOOs,nVVs,1d0,ERI,Bpp)
call ppRLR_C(ispin,nOrb,nC,nO,nV,nR,nVVs,1d0,eGT,ERI,Cpp)
call ppRLR_D(ispin,nOrb,nC,nO,nV,nR,nOOs,1d0,eGT,ERI,Dpp)

call ppLR(TDA_T,nOOs,nVVs,Bpp,Cpp,Dpp,Om1s,X1s,Y1s,Om2s,X2s,Y2s,EcRPA(ispin))
call ppRLR(TDA_T,nOOs,nVVs,Bpp,Cpp,Dpp,Om1s,X1s,Y1s,Om2s,X2s,Y2s,EcRPA(ispin))

deallocate(Bpp,Cpp,Dpp)

Expand All @@ -153,11 +153,11 @@ subroutine evRGTpp(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,B

allocate(Bpp(nVVt,nOOt),Cpp(nVVt,nVVt),Dpp(nOOt,nOOt))

if(.not.TDA_T) call ppLR_B(ispin,nOrb,nC,nO,nV,nR,nOOt,nVVt,1d0,ERI,Bpp)
call ppLR_C(ispin,nOrb,nC,nO,nV,nR,nVVt,1d0,eGT,ERI,Cpp)
call ppLR_D(ispin,nOrb,nC,nO,nV,nR,nOOt,1d0,eGT,ERI,Dpp)
if(.not.TDA_T) call ppRLR_B(ispin,nOrb,nC,nO,nV,nR,nOOt,nVVt,1d0,ERI,Bpp)
call ppRLR_C(ispin,nOrb,nC,nO,nV,nR,nVVt,1d0,eGT,ERI,Cpp)
call ppRLR_D(ispin,nOrb,nC,nO,nV,nR,nOOt,1d0,eGT,ERI,Dpp)

call ppLR(TDA_T,nOOt,nVVt,Bpp,Cpp,Dpp,Om1t,X1t,Y1t,Om2t,X2t,Y2t,EcRPA(ispin))
call ppRLR(TDA_T,nOOt,nVVt,Bpp,Cpp,Dpp,Om1t,X1t,Y1t,Om2t,X2t,Y2t,EcRPA(ispin))

deallocate(Bpp,Cpp,Dpp)

Expand Down
16 changes: 8 additions & 8 deletions src/GT/qsRGTpp.f90
View file
Original file line number Diff line number Diff line change
Expand Up @@ -198,23 +198,23 @@ subroutine qsRGTpp(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,d

allocate(Bpp(nVVs,nOOs),Cpp(nVVs,nVVs),Dpp(nOOs,nOOs))

if(.not.TDA_T) call ppLR_B(ispin,nOrb,nC,nO,nV,nR,nOOs,nVVs,1d0,ERI_MO,Bpp)
call ppLR_C(ispin,nOrb,nC,nO,nV,nR,nVVs,1d0,eGT,ERI_MO,Cpp)
call ppLR_D(ispin,nOrb,nC,nO,nV,nR,nOOs,1d0,eGT,ERI_MO,Dpp)
if(.not.TDA_T) call ppRLR_B(ispin,nOrb,nC,nO,nV,nR,nOOs,nVVs,1d0,ERI_MO,Bpp)
call ppRLR_C(ispin,nOrb,nC,nO,nV,nR,nVVs,1d0,eGT,ERI_MO,Cpp)
call ppRLR_D(ispin,nOrb,nC,nO,nV,nR,nOOs,1d0,eGT,ERI_MO,Dpp)

call ppLR(TDA_T,nOOs,nVVs,Bpp,Cpp,Dpp,Om1s,X1s,Y1s,Om2s,X2s,Y2s,EcRPA(ispin))
call ppRLR(TDA_T,nOOs,nVVs,Bpp,Cpp,Dpp,Om1s,X1s,Y1s,Om2s,X2s,Y2s,EcRPA(ispin))

deallocate(Bpp,Cpp,Dpp)

ispin = 2

allocate(Bpp(nVVt,nOOt),Cpp(nVVt,nVVt),Dpp(nOOt,nOOt))

if(.not.TDA_T) call ppLR_B(ispin,nOrb,nC,nO,nV,nR,nOOt,nVVt,1d0,ERI_MO,Bpp)
call ppLR_C(ispin,nOrb,nC,nO,nV,nR,nVVt,1d0,eGT,ERI_MO,Cpp)
call ppLR_D(ispin,nOrb,nC,nO,nV,nR,nOOt,1d0,eGT,ERI_MO,Dpp)
if(.not.TDA_T) call ppRLR_B(ispin,nOrb,nC,nO,nV,nR,nOOt,nVVt,1d0,ERI_MO,Bpp)
call ppRLR_C(ispin,nOrb,nC,nO,nV,nR,nVVt,1d0,eGT,ERI_MO,Cpp)
call ppRLR_D(ispin,nOrb,nC,nO,nV,nR,nOOt,1d0,eGT,ERI_MO,Dpp)

call ppLR(TDA_T,nOOt,nVVt,Bpp,Cpp,Dpp,Om1t,X1t,Y1t,Om2t,X2t,Y2t,EcRPA(ispin))
call ppRLR(TDA_T,nOOt,nVVt,Bpp,Cpp,Dpp,Om1t,X1t,Y1t,Om2t,X2t,Y2t,EcRPA(ispin))

deallocate(Bpp,Cpp,Dpp)

Expand Down
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