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fix bug in sort_ppRPA

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Pierre-Francois Loos 2023-11-29 16:23:49 +01:00
parent 19fd073ab9
commit 83c1e8de49
1 changed files with 14 additions and 14 deletions
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src/GT/RG0T0pp.f90
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@ -216,32 +216,32 @@ subroutine RG0T0pp(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,d
! iblock = 1 ! iblock = 1
iblock = 3 iblock = 3
! allocate(Bpp(nVVs,nOOs),Cpp(nVVs,nVVs),Dpp(nOOs,nOOs)) 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,1d0,ERI,Bpp) if(.not.TDA_T) call ppLR_B(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,1d0,ERI,Bpp)
! call ppLR_C(iblock,nBas,nC,nO,nV,nR,nVVs,1d0,eGT,ERI,Cpp) call ppLR_C(iblock,nBas,nC,nO,nV,nR,nVVs,1d0,eGT,ERI,Cpp)
! call ppLR_D(iblock,nBas,nC,nO,nV,nR,nOOs,1d0,eGT,ERI,Dpp) call ppLR_D(iblock,nBas,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 ppLR(TDA_T,nOOs,nVVs,Bpp,Cpp,Dpp,Om1s,X1s,Y1s,Om2s,X2s,Y2s,EcRPA(ispin))
! deallocate(Bpp,Cpp,Dpp) deallocate(Bpp,Cpp,Dpp)
ispin = 2 ispin = 2
! iblock = 2 ! iblock = 2
iblock = 4 iblock = 4
! allocate(Bpp(nVVt,nOOt),Cpp(nVVt,nVVt),Dpp(nOOt,nOOt)) 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,1d0,ERI,Bpp) if(.not.TDA_T) call ppLR_B(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,1d0,ERI,Bpp)
! call ppLR_C(iblock,nBas,nC,nO,nV,nR,nVVt,1d0,eGT,ERI,Cpp) call ppLR_C(iblock,nBas,nC,nO,nV,nR,nVVt,1d0,eGT,ERI,Cpp)
! call ppLR_D(iblock,nBas,nC,nO,nV,nR,nOOt,1d0,eGT,ERI,Dpp) call ppLR_D(iblock,nBas,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 ppLR(TDA_T,nOOt,nVVt,Bpp,Cpp,Dpp,Om1t,X1t,Y1t,Om2t,X2t,Y2t,EcRPA(ispin))
! deallocate(Bpp,Cpp,Dpp) deallocate(Bpp,Cpp,Dpp)
! EcRPA(1) = EcRPA(1) - EcRPA(2) EcRPA(1) = EcRPA(1) - EcRPA(2)
! EcRPA(2) = 3d0*EcRPA(2) EcRPA(2) = 3d0*EcRPA(2)
call print_RG0T0pp(nBas,nO,eHF,ENuc,ERHF,Sig,Z,eGT,EcGM,EcRPA) call print_RG0T0pp(nBas,nO,eHF,ENuc,ERHF,Sig,Z,eGT,EcGM,EcRPA)