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fix bug RPAx

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Pierre-Francois Loos 2021-03-04 15:09:56 +01:00
parent 3d1da67d33
commit 013fff95b6
1 changed files with 1 additions and 1 deletions
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src/RPA/RPAx.f90
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@ -82,7 +82,7 @@ subroutine RPAx(TDA,doACFDT,exchange_kernel,singlet,triplet,eta,nBas,nC,nO,nV,nR
ispin = 2 ispin = 2
call linear_response(ispin,.false.,TDA,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eHF,ERI,rho,Omega(:,ispin), & call linear_response(ispin,.false.,TDA,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eHF,ERI,Omega(:,ispin),rho, &
EcRPAx(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin)) EcRPAx(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
call print_excitation('RPAx@HF ',ispin,nS,Omega(:,ispin)) call print_excitation('RPAx@HF ',ispin,nS,Omega(:,ispin))
call print_transition_vectors(.false.,nBas,nC,nO,nV,nR,nS,dipole_int,Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin)) call print_transition_vectors(.false.,nBas,nC,nO,nV,nR,nS,dipole_int,Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))