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remove warning in ufG0T0pp

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This commit is contained in:
Pierre-Francois Loos 2024-11-04 19:35:42 +01:00
parent 4692017d56
commit d1f9daa3e5
1 changed files with 14 additions and 21 deletions
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35
src/GT/ufRG0T0pp.f90
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@ -33,7 +33,6 @@ subroutine ufRG0T0pp(dotest,TDA_T,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
logical :: print_T = .false. logical :: print_T = .false.
logical :: dRPA logical :: dRPA
integer :: ispin integer :: ispin
integer :: iblock
integer :: nOOs,nOOt integer :: nOOs,nOOt
integer :: nVVs,nVVt integer :: nVVs,nVVt
double precision :: EcRPA(nspin) double precision :: EcRPA(nspin)
@ -74,18 +73,12 @@ subroutine ufRG0T0pp(dotest,TDA_T,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
! Dimensions of the ppRPA linear reponse matrices ! Dimensions of the ppRPA linear reponse matrices
! nOOs = nO*(nO + 1)/2 nOOs = nO*(nO + 1)/2
! nVVs = nV*(nV + 1)/2 nVVs = nV*(nV + 1)/2
nOOs = nO*nO
nVVs = nV*nV
nOOt = nO*(nO - 1)/2 nOOt = nO*(nO - 1)/2
nVVt = nV*(nV - 1)/2 nVVt = nV*(nV - 1)/2
! nOO = nO*nO
! nVV = nV*nV
! Dimension of the supermatrix ! Dimension of the supermatrix
n2h1p = (nOOs+nOOt)*nV n2h1p = (nOOs+nOOt)*nV
@ -117,16 +110,14 @@ subroutine ufRG0T0pp(dotest,TDA_T,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
! alpha-beta block ! alpha-beta block
ispin = 1 ispin = 1
! iblock = 1
iblock = 3
! Compute linear response ! Compute linear response
allocate(Bpp(nVVs,nOOs),Cpp(nVVs,nVVs),Dpp(nOOs,nOOs)) allocate(Bpp(nVVs,nOOs),Cpp(nVVs,nVVs),Dpp(nOOs,nOOs))
call ppLR_B(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,1d0,ERI,Bpp) call ppLR_B(ispin,nBas,nC,nO,nV,nR,nOOs,nVVs,1d0,ERI,Bpp)
call ppLR_C(iblock,nBas,nC,nO,nV,nR,nVVs,1d0,eHF,ERI,Cpp) call ppLR_C(ispin,nBas,nC,nO,nV,nR,nVVs,1d0,eHF,ERI,Cpp)
call ppLR_D(iblock,nBas,nC,nO,nV,nR,nOOs,1d0,eHF,ERI,Dpp) call ppLR_D(ispin,nBas,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(ispin)) call ppLR(TDA_T,nOOs,nVVs,Bpp,Cpp,Dpp,Om1s,X1s,Y1s,Om2s,X2s,Y2s,EcRPA(ispin))
@ -135,23 +126,21 @@ subroutine ufRG0T0pp(dotest,TDA_T,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
! Compute excitation densities ! Compute excitation densities
call RGTpp_excitation_density(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI,X1s,Y1s,rho1s,X2s,Y2s,rho2s) call RGTpp_excitation_density(ispin,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI,X1s,Y1s,rho1s,X2s,Y2s,rho2s)
deallocate(Bpp,Cpp,Dpp,X1s,Y1s,X2s,Y2s) deallocate(Bpp,Cpp,Dpp,X1s,Y1s,X2s,Y2s)
! alpha-alpha block ! alpha-alpha block
ispin = 2 ispin = 2
! iblock = 2
iblock = 4
! Compute linear response ! Compute linear response
allocate(Bpp(nVVt,nOOt),Cpp(nVVt,nVVt),Dpp(nOOt,nOOt)) allocate(Bpp(nVVt,nOOt),Cpp(nVVt,nVVt),Dpp(nOOt,nOOt))
call ppLR_B(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,1d0,ERI,Bpp) call ppLR_B(ispin,nBas,nC,nO,nV,nR,nOOt,nVVt,1d0,ERI,Bpp)
call ppLR_C(iblock,nBas,nC,nO,nV,nR,nVVt,1d0,eHF,ERI,Cpp) call ppLR_C(ispin,nBas,nC,nO,nV,nR,nVVt,1d0,eHF,ERI,Cpp)
call ppLR_D(iblock,nBas,nC,nO,nV,nR,nOOt,1d0,eHF,ERI,Dpp) call ppLR_D(ispin,nBas,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(ispin)) call ppLR(TDA_T,nOOt,nVVt,Bpp,Cpp,Dpp,Om1t,X1t,Y1t,Om2t,X2t,Y2t,EcRPA(ispin))
@ -160,10 +149,14 @@ subroutine ufRG0T0pp(dotest,TDA_T,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
! Compute excitation densities ! Compute excitation densities
call RGTpp_excitation_density(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI,X1t,Y1t,rho1t,X2t,Y2t,rho2t) call RGTpp_excitation_density(ispin,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI,X1t,Y1t,rho1t,X2t,Y2t,rho2t)
deallocate(Bpp,Cpp,Dpp,X1t,Y1t,X2t,Y2t) deallocate(Bpp,Cpp,Dpp,X1t,Y1t,X2t,Y2t)
else
allocate(rho1s(0,0,0),rho1t(0,0,0),rho2s(0,0,0),rho2t(0,0,0))
end if end if
! Memory allocation ! Memory allocation