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comment old print in pprpa

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Antoine Marie 2024-07-03 16:48:39 +02:00
parent e6799bdc32
commit e671874b5a
1 changed files with 4 additions and 4 deletions
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8
src/RPA/ppRRPA.f90
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@ -78,8 +78,8 @@ subroutine ppRRPA(dotest,TDA,doACFDT,singlet,triplet,nBas,nC,nO,nV,nR,ENuc,ERHF,
call ppLR_transition_vectors(.true.,nBas,nC,nO,nV,nR,nOO,nVV,dipole_int,Om1,X1,Y1,Om2,X2,Y2) call ppLR_transition_vectors(.true.,nBas,nC,nO,nV,nR,nOO,nVV,dipole_int,Om1,X1,Y1,Om2,X2,Y2)
call print_excitation_energies('ppRPA@RHF','2p (singlet)',nVV,Om1) ! call print_excitation_energies('ppRPA@RHF','2p (singlet)',nVV,Om1)
call print_excitation_energies('ppRPA@RHF','2h (singlet)',nOO,Om2) ! call print_excitation_energies('ppRPA@RHF','2h (singlet)',nOO,Om2)
deallocate(Om1,X1,Y1,Om2,X2,Y2,Bpp,Cpp,Dpp) deallocate(Om1,X1,Y1,Om2,X2,Y2,Bpp,Cpp,Dpp)
@ -110,8 +110,8 @@ subroutine ppRRPA(dotest,TDA,doACFDT,singlet,triplet,nBas,nC,nO,nV,nR,ENuc,ERHF,
call ppLR_transition_vectors(.false.,nBas,nC,nO,nV,nR,nOO,nVV,dipole_int,Om1,X1,Y1,Om2,X2,Y2) call ppLR_transition_vectors(.false.,nBas,nC,nO,nV,nR,nOO,nVV,dipole_int,Om1,X1,Y1,Om2,X2,Y2)
call print_excitation_energies('ppRPA@RHF','2p (triplet)',nVV,Om1) ! call print_excitation_energies('ppRPA@RHF','2p (triplet)',nVV,Om1)
call print_excitation_energies('ppRPA@RHF','2h (triplet)',nOO,Om2) ! call print_excitation_energies('ppRPA@RHF','2h (triplet)',nOO,Om2)
deallocate(Om1,X1,Y1,Om2,X2,Y2,Bpp,Cpp,Dpp) deallocate(Om1,X1,Y1,Om2,X2,Y2,Bpp,Cpp,Dpp)