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https://github.com/pfloos/quack
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clean print excitations
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4576ee06c3
commit
68e6f02ae2
@ -11,9 +11,9 @@
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# phRPA* phRPAx* crRPA ppRPA
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F F F F
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# G0F2* evGF2* qsGF2* G0F3 evGF3
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F F F F F
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T F F F F
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# G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW
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F F F F F F
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T F F F F F
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# G0T0pp evGTpp qsGTpp G0T0eh evGTeh qsGTeh
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F F F T F F
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F F F F F F
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# * unrestricted version available
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@ -9,9 +9,9 @@
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# GF: maxSCF thresh DIIS n_diis lin eta renorm reg
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256 0.00001 T 5 T 0.0 0 F
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# GW: maxSCF thresh DIIS n_diis lin eta TDA_W reg
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256 0.00001 T 5 F 0.0 F F
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256 0.00001 T 5 T 0.0 F F
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# GT: maxSCF thresh DIIS n_diis lin eta TDA_T reg
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256 0.00001 T 5 F 0.0 F F
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256 0.00001 T 5 T 0.0 F F
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# ACFDT: AC Kx XBS
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F F T
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# BSE: phBSE phBSE2 ppBSE dBSE dTDA
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@ -118,7 +118,7 @@ subroutine UCIS(spin_conserved,spin_flip,nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI_aabb,E
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call diagonalize_matrix(nS_sf,A_sf,Om_sf)
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A_sf(:,:) = transpose(A_sf)
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call print_excitation_energies('UCIS ',6,nS_sf,Om_sf)
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call print_excitation_energies('UCIS',6,nS_sf,Om_sf)
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call phULR_transition_vectors(ispin,nBas,nC,nO,nV,nR,nS,nS_ab,nS_ba,nS_sf,dipole_int_aa,dipole_int_bb, &
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cHF,S,Om_sf,A_sf,A_sf)
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@ -114,7 +114,7 @@ subroutine G0T0eh(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_T,TDA,dBSE,
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call phLR(TDA_T,nS,Aph,Bph,EcRPA,Om,XpY,XmY)
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if(print_T) call print_excitation_energies('RPA@HF ',ispin,nS,Om)
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if(print_T) call print_excitation_energies('phRPA@HF',ispin,nS,Om)
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!--------------------------!
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! Compute spectral weights !
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@ -109,8 +109,8 @@ subroutine G0T0pp(doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,dopp
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deallocate(Bpp,Cpp,Dpp)
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call print_excitation_energies('pp-RPA (N+2)',iblock,nVVs,Om1s(:))
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call print_excitation_energies('pp-RPA (N-2)',iblock,nOOs,Om2s(:))
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call print_excitation_energies('ppRPA@HF (N+2)',iblock,nVVs,Om1s(:))
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call print_excitation_energies('ppRPA@HF (N-2)',iblock,nOOs,Om2s(:))
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!----------------------------------------------
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! alpha-alpha block
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@ -104,7 +104,7 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dT
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call phLR(TDA_W,nS,Aph,Bph,EcRPA,Om,XpY,XmY)
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if(print_W) call print_excitation_energies('RPA@HF ',ispin,nS,Om)
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if(print_W) call print_excitation_energies('phRPA@HF',ispin,nS,Om)
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!--------------------------!
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! Compute spectral weights !
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@ -7,7 +7,7 @@ subroutine print_excitation_energies(method,ispin,nS,Om)
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! Input variables
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character(len=20),intent(in) :: method
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character(len=*),intent(in) :: method
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integer,intent(in) :: ispin
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integer,intent(in) :: nS
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double precision,intent(in) :: Om(nS)
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@ -27,19 +27,19 @@ subroutine print_excitation_energies(method,ispin,nS,Om)
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if(ispin == 7) spin_manifold = 'beta-beta'
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write(*,*)
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,'(1X,A20,A20,A20,A9)') trim(method),' calculation: ',trim(spin_manifold),' manifold'
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)'-------------------------------------------------------------'
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write(*,'(1X,A15,A15,A15,A9)') trim(method),' calculation: ',trim(spin_manifold),' manifold'
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write(*,*)'-------------------------------------------------------------'
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write(*,'(1X,A1,1X,A5,1X,A1,1X,A23,1X,A1,1X,A23,1X,A1,1X)') &
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'|','State','|',' Excitation energy (au) ','|',' Excitation energy (eV) ','|'
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)'-------------------------------------------------------------'
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do ia=1,min(maxS,nS)
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write(*,'(1X,A1,1X,I5,1X,A1,1X,F23.6,1X,A1,1X,F23.6,1X,A1,1X)') &
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'|',ia,'|',Om(ia),'|',Om(ia)*HaToeV,'|'
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enddo
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)'-------------------------------------------------------------'
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write(*,*)
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end subroutine
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@ -90,7 +90,7 @@ subroutine phRPA(TDA,doACFDT,exchange_kernel,singlet,triplet,nBas,nC,nO,nV,nR,nS
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if(.not.TDA) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI,Bph)
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call phLR(TDA,nS,Aph,Bph,EcTr(ispin),Om,XpY,XmY)
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call print_excitation_energies('phRPA@HF ',ispin,nS,Om)
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call print_excitation_energies('phRPA@HF',ispin,nS,Om)
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call phLR_transition_vectors(.false.,nBas,nC,nO,nV,nR,nS,dipole_int,Om,XpY,XmY)
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endif
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@ -76,7 +76,7 @@ subroutine phRPAx(TDA,doACFDT,exchange_kernel,singlet,triplet,nBas,nC,nO,nV,nR,n
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if(.not.TDA) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI,Bph)
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call phLR(TDA,nS,Aph,Bph,EcTr(ispin),Om,XpY,XmY)
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call print_excitation_energies('phRPAx@HF ',ispin,nS,Om)
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call print_excitation_energies('phRPAx@HF',ispin,nS,Om)
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call phLR_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,dipole_int,Om,XpY,XmY)
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endif
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@ -91,7 +91,7 @@ subroutine phRPAx(TDA,doACFDT,exchange_kernel,singlet,triplet,nBas,nC,nO,nV,nR,n
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if(.not.TDA) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI,Bph)
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call phLR(TDA,nS,Aph,Bph,EcTr(ispin),Om,XpY,XmY)
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call print_excitation_energies('phRPAx@HF ',ispin,nS,Om)
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call print_excitation_energies('phRPAx@HF',ispin,nS,Om)
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call phLR_transition_vectors(.false.,nBas,nC,nO,nV,nR,nS,dipole_int,Om,XpY,XmY)
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endif
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@ -84,7 +84,7 @@ subroutine phURPA(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,nBas,nC,n
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call phULR(ispin,.true.,TDA,.false.,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0,e, &
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ERI_aaaa,ERI_aabb,ERI_bbbb,Om_sc,rho_sc,EcRPA(ispin),Om_sc,XpY_sc,XmY_sc)
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call print_excitation_energies('phURPA@HF',5,nS_sc,Om_sc)
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call print_excitation_energies('phRPA@UHF',5,nS_sc,Om_sc)
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call phULR_transition_vectors(ispin,nBas,nC,nO,nV,nR,nS,nS_aa,nS_bb,nS_sc,dipole_int_aa,dipole_int_bb, &
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c,S,Om_sc,XpY_sc,XmY_sc)
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@ -108,7 +108,7 @@ subroutine phURPA(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,nBas,nC,n
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call phULR(ispin,.true.,TDA,.false.,nBas,nC,nO,nV,nR,nS_ab,nS_ba,nS_sf,nS_sf,1d0,e, &
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ERI_aaaa,ERI_aabb,ERI_bbbb,Om_sf,rho_sf,EcRPA(ispin),Om_sf,XpY_sf,XmY_sf)
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call print_excitation_energies('phURPA@HF',6,nS_sf,Om_sf)
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call print_excitation_energies('phRPA@UHF',6,nS_sf,Om_sf)
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call phULR_transition_vectors(ispin,nBas,nC,nO,nV,nR,nS,nS_ab,nS_ba,nS_sf,dipole_int_aa,dipole_int_bb, &
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c,S,Om_sf,XpY_sf,XmY_sf)
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@ -85,7 +85,7 @@ subroutine phURPAx(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,nBas,nC,
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call phULR(ispin,.false.,TDA,.false.,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0,e, &
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ERI_aaaa,ERI_aabb,ERI_bbbb,Omega_sc,rho_sc,EcRPA(ispin),Omega_sc,XpY_sc,XmY_sc)
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call print_excitation_energies('phURPAx@HF',5,nS_sc,Omega_sc)
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call print_excitation_energies('phRPAx@UHF',5,nS_sc,Omega_sc)
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call phULR_transition_vectors(ispin,nBas,nC,nO,nV,nR,nS,nS_aa,nS_bb,nS_sc,dipole_int_aa,dipole_int_bb, &
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c,S,Omega_sc,XpY_sc,XmY_sc)
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@ -109,7 +109,7 @@ subroutine phURPAx(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,nBas,nC,
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call phULR(ispin,.false.,TDA,.false.,nBas,nC,nO,nV,nR,nS_ab,nS_ba,nS_sf,nS_sf,1d0,e, &
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ERI_aaaa,ERI_aabb,ERI_bbbb,Omega_sf,rho_sf,EcRPA(ispin),Omega_sf,XpY_sf,XmY_sf)
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call print_excitation_energies('phURPAx@HF',6,nS_sf,Omega_sf)
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call print_excitation_energies('phRPAx@UHF',6,nS_sf,Omega_sf)
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call phULR_transition_vectors(ispin,nBas,nC,nO,nV,nR,nS,nS_ab,nS_ba,nS_sf,dipole_int_aa,dipole_int_bb, &
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c,S,Omega_sf,XpY_sf,XmY_sf)
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@ -78,8 +78,8 @@ subroutine ppRPA(TDA,doACFDT,singlet,triplet,nBas,nC,nO,nV,nR,ENuc,EHF,ERI,dipol
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! call print_transition_vectors_pp(.true.,nBas,nC,nO,nV,nR,nOO,nVV,dipole_int,Om1,X1,Y1,Om2,X2,Y2)
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call print_excitation_energies('ppRPA (N+2) ',ispin,nVV,Om1)
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call print_excitation_energies('ppRPA (N-2) ',ispin,nOO,Om2)
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call print_excitation_energies('ppRPA@HF (N+2)',ispin,nVV,Om1)
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call print_excitation_energies('ppRPA@HF (N-2)',ispin,nOO,Om2)
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deallocate(Om1,X1,Y1,Om2,X2,Y2,Bpp,Cpp,Dpp)
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@ -110,8 +110,8 @@ subroutine ppRPA(TDA,doACFDT,singlet,triplet,nBas,nC,nO,nV,nR,ENuc,EHF,ERI,dipol
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! call print_transition_vectors_pp(.false.,nBas,nC,nO,nV,nR,nOO,nVV,dipole_int,Om1,X1,Y1,Om2,X2,Y2)
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call print_excitation_energies('ppRPA (N+2) ',ispin,nVV,Om1)
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call print_excitation_energies('ppRPA (N-2) ',ispin,nOO,Om2)
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call print_excitation_energies('ppRPA@HF (N+2)',ispin,nVV,Om1)
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call print_excitation_energies('ppRPA@HF (N-2)',ispin,nOO,Om2)
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deallocate(Om1,X1,Y1,Om2,X2,Y2,Bpp,Cpp,Dpp)
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@ -72,8 +72,8 @@ subroutine ppURPA(TDA,doACFDT,spin_conserved,spin_flip,nBas,nC,nO,nV,nR,ENuc,EUH
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ERI_aabb,ERI_bbbb,Om1sc,X1sc,Y1sc, &
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Om2sc,X2sc,Y2sc,Ec_ppURPA(ispin))
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call print_excitation_energies('ppRPA@HF (N+2)',iblock,nP_sc,Om1sc)
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call print_excitation_energies('ppRPA@HF (N-2)',iblock,nH_sc,Om2sc)
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call print_excitation_energies('ppRPA@UHF (N+2)',iblock,nP_sc,Om1sc)
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call print_excitation_energies('ppRPA@UHF (N-2)',iblock,nH_sc,Om2sc)
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!alpha-alpha block
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@ -98,8 +98,8 @@ subroutine ppURPA(TDA,doACFDT,spin_conserved,spin_flip,nBas,nC,nO,nV,nR,ENuc,EUH
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ERI_aabb,ERI_bbbb,Om1sf,X1sf,Y1sf, &
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Om2sf,X2sf,Y2sf,Ec_ppURPA(ispin))
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call print_excitation_energies('ppRPA@HF (N+2)',iblock,nP_sf,Om1sf)
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call print_excitation_energies('ppRPA@HF (N-2)',iblock,nH_sf,Om2sf)
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call print_excitation_energies('ppRPA@UHF (N+2)',iblock,nP_sf,Om1sf)
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call print_excitation_energies('ppRPA@UHF (N-2)',iblock,nH_sf,Om2sf)
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deallocate(Om1sf,X1sf,Y1sf,Om2sf,X2sf,Y2sf)
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@ -118,8 +118,8 @@ subroutine ppURPA(TDA,doACFDT,spin_conserved,spin_flip,nBas,nC,nO,nV,nR,ENuc,EUH
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ERI_aabb,ERI_bbbb,Om1sf,X1sf,Y1sf,&
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Om2sf,X2sf,Y2sf,Ec_ppURPA(ispin))
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call print_excitation_energies('ppRPA@HF (N+2)',iblock,nP_sf,Om1sf)
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call print_excitation_energies('ppRPA@HF (N-2)',iblock,nH_sf,Om2sf)
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call print_excitation_energies('ppRPA@UHF (N+2)',iblock,nP_sf,Om1sf)
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call print_excitation_energies('ppRPA@UHF (N-2)',iblock,nH_sf,Om2sf)
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write(*,*)
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write(*,*)'-------------------------------------------------------------------------------'
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