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clean print excitations

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This commit is contained in:
Pierre-Francois Loos 2023-07-28 14:35:14 +02:00
parent 4576ee06c3
commit 68e6f02ae2
13 changed files with 33 additions and 33 deletions
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6
input/methods
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@ -11,9 +11,9 @@
# phRPA* phRPAx* crRPA ppRPA # phRPA* phRPAx* crRPA ppRPA
F F F F F F F F
# G0F2* evGF2* qsGF2* G0F3 evGF3 # G0F2* evGF2* qsGF2* G0F3 evGF3
F F F F F T F F F F
# G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW # G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW
F F F F F F T F F F F F
# G0T0pp evGTpp qsGTpp G0T0eh evGTeh qsGTeh # G0T0pp evGTpp qsGTpp G0T0eh evGTeh qsGTeh
F F F T F F F F F F F F
# * unrestricted version available # * unrestricted version available

4
input/options
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@ -9,9 +9,9 @@
# GF: maxSCF thresh DIIS n_diis lin eta renorm reg # GF: maxSCF thresh DIIS n_diis lin eta renorm reg
256 0.00001 T 5 T 0.0 0 F 256 0.00001 T 5 T 0.0 0 F
# GW: maxSCF thresh DIIS n_diis lin eta TDA_W reg # GW: maxSCF thresh DIIS n_diis lin eta TDA_W reg
256 0.00001 T 5 F 0.0 F F 256 0.00001 T 5 T 0.0 F F
# GT: maxSCF thresh DIIS n_diis lin eta TDA_T reg # GT: maxSCF thresh DIIS n_diis lin eta TDA_T reg
256 0.00001 T 5 F 0.0 F F 256 0.00001 T 5 T 0.0 F F
# ACFDT: AC Kx XBS # ACFDT: AC Kx XBS
F F T F F T
# BSE: phBSE phBSE2 ppBSE dBSE dTDA # BSE: phBSE phBSE2 ppBSE dBSE dTDA

2
src/CI/UCIS.f90
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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
call diagonalize_matrix(nS_sf,A_sf,Om_sf) call diagonalize_matrix(nS_sf,A_sf,Om_sf)
A_sf(:,:) = transpose(A_sf) A_sf(:,:) = transpose(A_sf)
call print_excitation_energies('UCIS ',6,nS_sf,Om_sf) call print_excitation_energies('UCIS',6,nS_sf,Om_sf)
call phULR_transition_vectors(ispin,nBas,nC,nO,nV,nR,nS,nS_ab,nS_ba,nS_sf,dipole_int_aa,dipole_int_bb, & call phULR_transition_vectors(ispin,nBas,nC,nO,nV,nR,nS,nS_ab,nS_ba,nS_sf,dipole_int_aa,dipole_int_bb, &
cHF,S,Om_sf,A_sf,A_sf) cHF,S,Om_sf,A_sf,A_sf)

2
src/GT/G0T0eh.f90
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@ -114,7 +114,7 @@ subroutine G0T0eh(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_T,TDA,dBSE,
call phLR(TDA_T,nS,Aph,Bph,EcRPA,Om,XpY,XmY) call phLR(TDA_T,nS,Aph,Bph,EcRPA,Om,XpY,XmY)
if(print_T) call print_excitation_energies('RPA@HF ',ispin,nS,Om) if(print_T) call print_excitation_energies('phRPA@HF',ispin,nS,Om)
!--------------------------! !--------------------------!
! Compute spectral weights ! ! Compute spectral weights !

4
src/GT/G0T0pp.f90
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@ -109,8 +109,8 @@ subroutine G0T0pp(doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,dopp
deallocate(Bpp,Cpp,Dpp) deallocate(Bpp,Cpp,Dpp)
call print_excitation_energies('pp-RPA (N+2)',iblock,nVVs,Om1s(:)) call print_excitation_energies('ppRPA@HF (N+2)',iblock,nVVs,Om1s(:))
call print_excitation_energies('pp-RPA (N-2)',iblock,nOOs,Om2s(:)) call print_excitation_energies('ppRPA@HF (N-2)',iblock,nOOs,Om2s(:))
!---------------------------------------------- !----------------------------------------------
! alpha-alpha block ! alpha-alpha block

2
src/GW/G0W0.f90
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@ -104,7 +104,7 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dT
call phLR(TDA_W,nS,Aph,Bph,EcRPA,Om,XpY,XmY) call phLR(TDA_W,nS,Aph,Bph,EcRPA,Om,XpY,XmY)
if(print_W) call print_excitation_energies('RPA@HF ',ispin,nS,Om) if(print_W) call print_excitation_energies('phRPA@HF',ispin,nS,Om)
!--------------------------! !--------------------------!
! Compute spectral weights ! ! Compute spectral weights !

12
src/LR/print_excitation_energies.f90
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@ -7,7 +7,7 @@ subroutine print_excitation_energies(method,ispin,nS,Om)
! Input variables ! Input variables
character(len=20),intent(in) :: method character(len=*),intent(in) :: method
integer,intent(in) :: ispin integer,intent(in) :: ispin
integer,intent(in) :: nS integer,intent(in) :: nS
double precision,intent(in) :: Om(nS) double precision,intent(in) :: Om(nS)
@ -27,19 +27,19 @@ subroutine print_excitation_energies(method,ispin,nS,Om)
if(ispin == 7) spin_manifold = 'beta-beta' if(ispin == 7) spin_manifold = 'beta-beta'
write(*,*) write(*,*)
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------'
write(*,'(1X,A20,A20,A20,A9)') trim(method),' calculation: ',trim(spin_manifold),' manifold' write(*,'(1X,A15,A15,A15,A9)') trim(method),' calculation: ',trim(spin_manifold),' manifold'
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------'
write(*,'(1X,A1,1X,A5,1X,A1,1X,A23,1X,A1,1X,A23,1X,A1,1X)') & write(*,'(1X,A1,1X,A5,1X,A1,1X,A23,1X,A1,1X,A23,1X,A1,1X)') &
'|','State','|',' Excitation energy (au) ','|',' Excitation energy (eV) ','|' '|','State','|',' Excitation energy (au) ','|',' Excitation energy (eV) ','|'
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------'
do ia=1,min(maxS,nS) do ia=1,min(maxS,nS)
write(*,'(1X,A1,1X,I5,1X,A1,1X,F23.6,1X,A1,1X,F23.6,1X,A1,1X)') & write(*,'(1X,A1,1X,I5,1X,A1,1X,F23.6,1X,A1,1X,F23.6,1X,A1,1X)') &
'|',ia,'|',Om(ia),'|',Om(ia)*HaToeV,'|' '|',ia,'|',Om(ia),'|',Om(ia)*HaToeV,'|'
enddo enddo
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------'
write(*,*) write(*,*)
end subroutine end subroutine

2
src/RPA/phRPA.f90
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@ -90,7 +90,7 @@ subroutine phRPA(TDA,doACFDT,exchange_kernel,singlet,triplet,nBas,nC,nO,nV,nR,nS
if(.not.TDA) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI,Bph) if(.not.TDA) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI,Bph)
call phLR(TDA,nS,Aph,Bph,EcTr(ispin),Om,XpY,XmY) call phLR(TDA,nS,Aph,Bph,EcTr(ispin),Om,XpY,XmY)
call print_excitation_energies('phRPA@HF ',ispin,nS,Om) call print_excitation_energies('phRPA@HF',ispin,nS,Om)
call phLR_transition_vectors(.false.,nBas,nC,nO,nV,nR,nS,dipole_int,Om,XpY,XmY) call phLR_transition_vectors(.false.,nBas,nC,nO,nV,nR,nS,dipole_int,Om,XpY,XmY)
endif endif

4
src/RPA/phRPAx.f90
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@ -76,7 +76,7 @@ subroutine phRPAx(TDA,doACFDT,exchange_kernel,singlet,triplet,nBas,nC,nO,nV,nR,n
if(.not.TDA) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI,Bph) if(.not.TDA) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI,Bph)
call phLR(TDA,nS,Aph,Bph,EcTr(ispin),Om,XpY,XmY) call phLR(TDA,nS,Aph,Bph,EcTr(ispin),Om,XpY,XmY)
call print_excitation_energies('phRPAx@HF ',ispin,nS,Om) call print_excitation_energies('phRPAx@HF',ispin,nS,Om)
call phLR_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,dipole_int,Om,XpY,XmY) call phLR_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,dipole_int,Om,XpY,XmY)
endif endif
@ -91,7 +91,7 @@ subroutine phRPAx(TDA,doACFDT,exchange_kernel,singlet,triplet,nBas,nC,nO,nV,nR,n
if(.not.TDA) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI,Bph) if(.not.TDA) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI,Bph)
call phLR(TDA,nS,Aph,Bph,EcTr(ispin),Om,XpY,XmY) call phLR(TDA,nS,Aph,Bph,EcTr(ispin),Om,XpY,XmY)
call print_excitation_energies('phRPAx@HF ',ispin,nS,Om) call print_excitation_energies('phRPAx@HF',ispin,nS,Om)
call phLR_transition_vectors(.false.,nBas,nC,nO,nV,nR,nS,dipole_int,Om,XpY,XmY) call phLR_transition_vectors(.false.,nBas,nC,nO,nV,nR,nS,dipole_int,Om,XpY,XmY)
endif endif

4
src/RPA/phURPA.f90
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@ -84,7 +84,7 @@ subroutine phURPA(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,nBas,nC,n
call phULR(ispin,.true.,TDA,.false.,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0,e, & call phULR(ispin,.true.,TDA,.false.,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0,e, &
ERI_aaaa,ERI_aabb,ERI_bbbb,Om_sc,rho_sc,EcRPA(ispin),Om_sc,XpY_sc,XmY_sc) ERI_aaaa,ERI_aabb,ERI_bbbb,Om_sc,rho_sc,EcRPA(ispin),Om_sc,XpY_sc,XmY_sc)
call print_excitation_energies('phURPA@HF',5,nS_sc,Om_sc) call print_excitation_energies('phRPA@UHF',5,nS_sc,Om_sc)
call phULR_transition_vectors(ispin,nBas,nC,nO,nV,nR,nS,nS_aa,nS_bb,nS_sc,dipole_int_aa,dipole_int_bb, & call phULR_transition_vectors(ispin,nBas,nC,nO,nV,nR,nS,nS_aa,nS_bb,nS_sc,dipole_int_aa,dipole_int_bb, &
c,S,Om_sc,XpY_sc,XmY_sc) c,S,Om_sc,XpY_sc,XmY_sc)
@ -108,7 +108,7 @@ subroutine phURPA(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,nBas,nC,n
call phULR(ispin,.true.,TDA,.false.,nBas,nC,nO,nV,nR,nS_ab,nS_ba,nS_sf,nS_sf,1d0,e, & call phULR(ispin,.true.,TDA,.false.,nBas,nC,nO,nV,nR,nS_ab,nS_ba,nS_sf,nS_sf,1d0,e, &
ERI_aaaa,ERI_aabb,ERI_bbbb,Om_sf,rho_sf,EcRPA(ispin),Om_sf,XpY_sf,XmY_sf) ERI_aaaa,ERI_aabb,ERI_bbbb,Om_sf,rho_sf,EcRPA(ispin),Om_sf,XpY_sf,XmY_sf)
call print_excitation_energies('phURPA@HF',6,nS_sf,Om_sf) call print_excitation_energies('phRPA@UHF',6,nS_sf,Om_sf)
call phULR_transition_vectors(ispin,nBas,nC,nO,nV,nR,nS,nS_ab,nS_ba,nS_sf,dipole_int_aa,dipole_int_bb, & call phULR_transition_vectors(ispin,nBas,nC,nO,nV,nR,nS,nS_ab,nS_ba,nS_sf,dipole_int_aa,dipole_int_bb, &
c,S,Om_sf,XpY_sf,XmY_sf) c,S,Om_sf,XpY_sf,XmY_sf)

4
src/RPA/phURPAx.f90
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@ -85,7 +85,7 @@ subroutine phURPAx(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,nBas,nC,
call phULR(ispin,.false.,TDA,.false.,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0,e, & call phULR(ispin,.false.,TDA,.false.,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0,e, &
ERI_aaaa,ERI_aabb,ERI_bbbb,Omega_sc,rho_sc,EcRPA(ispin),Omega_sc,XpY_sc,XmY_sc) ERI_aaaa,ERI_aabb,ERI_bbbb,Omega_sc,rho_sc,EcRPA(ispin),Omega_sc,XpY_sc,XmY_sc)
call print_excitation_energies('phURPAx@HF',5,nS_sc,Omega_sc) call print_excitation_energies('phRPAx@UHF',5,nS_sc,Omega_sc)
call phULR_transition_vectors(ispin,nBas,nC,nO,nV,nR,nS,nS_aa,nS_bb,nS_sc,dipole_int_aa,dipole_int_bb, & call phULR_transition_vectors(ispin,nBas,nC,nO,nV,nR,nS,nS_aa,nS_bb,nS_sc,dipole_int_aa,dipole_int_bb, &
c,S,Omega_sc,XpY_sc,XmY_sc) c,S,Omega_sc,XpY_sc,XmY_sc)
@ -109,7 +109,7 @@ subroutine phURPAx(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,nBas,nC,
call phULR(ispin,.false.,TDA,.false.,nBas,nC,nO,nV,nR,nS_ab,nS_ba,nS_sf,nS_sf,1d0,e, & call phULR(ispin,.false.,TDA,.false.,nBas,nC,nO,nV,nR,nS_ab,nS_ba,nS_sf,nS_sf,1d0,e, &
ERI_aaaa,ERI_aabb,ERI_bbbb,Omega_sf,rho_sf,EcRPA(ispin),Omega_sf,XpY_sf,XmY_sf) ERI_aaaa,ERI_aabb,ERI_bbbb,Omega_sf,rho_sf,EcRPA(ispin),Omega_sf,XpY_sf,XmY_sf)
call print_excitation_energies('phURPAx@HF',6,nS_sf,Omega_sf) call print_excitation_energies('phRPAx@UHF',6,nS_sf,Omega_sf)
call phULR_transition_vectors(ispin,nBas,nC,nO,nV,nR,nS,nS_ab,nS_ba,nS_sf,dipole_int_aa,dipole_int_bb, & call phULR_transition_vectors(ispin,nBas,nC,nO,nV,nR,nS,nS_ab,nS_ba,nS_sf,dipole_int_aa,dipole_int_bb, &
c,S,Omega_sf,XpY_sf,XmY_sf) c,S,Omega_sf,XpY_sf,XmY_sf)

8
src/RPA/ppRPA.f90
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@ -78,8 +78,8 @@ subroutine ppRPA(TDA,doACFDT,singlet,triplet,nBas,nC,nO,nV,nR,ENuc,EHF,ERI,dipol
! call print_transition_vectors_pp(.true.,nBas,nC,nO,nV,nR,nOO,nVV,dipole_int,Om1,X1,Y1,Om2,X2,Y2) ! call print_transition_vectors_pp(.true.,nBas,nC,nO,nV,nR,nOO,nVV,dipole_int,Om1,X1,Y1,Om2,X2,Y2)
call print_excitation_energies('ppRPA (N+2) ',ispin,nVV,Om1) call print_excitation_energies('ppRPA@HF (N+2)',ispin,nVV,Om1)
call print_excitation_energies('ppRPA (N-2) ',ispin,nOO,Om2) call print_excitation_energies('ppRPA@HF (N-2)',ispin,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 ppRPA(TDA,doACFDT,singlet,triplet,nBas,nC,nO,nV,nR,ENuc,EHF,ERI,dipol
! call print_transition_vectors_pp(.false.,nBas,nC,nO,nV,nR,nOO,nVV,dipole_int,Om1,X1,Y1,Om2,X2,Y2) ! call print_transition_vectors_pp(.false.,nBas,nC,nO,nV,nR,nOO,nVV,dipole_int,Om1,X1,Y1,Om2,X2,Y2)
call print_excitation_energies('ppRPA (N+2) ',ispin,nVV,Om1) call print_excitation_energies('ppRPA@HF (N+2)',ispin,nVV,Om1)
call print_excitation_energies('ppRPA (N-2) ',ispin,nOO,Om2) call print_excitation_energies('ppRPA@HF (N-2)',ispin,nOO,Om2)
deallocate(Om1,X1,Y1,Om2,X2,Y2,Bpp,Cpp,Dpp) deallocate(Om1,X1,Y1,Om2,X2,Y2,Bpp,Cpp,Dpp)

12
src/RPA/ppURPA.f90
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@ -72,8 +72,8 @@ subroutine ppURPA(TDA,doACFDT,spin_conserved,spin_flip,nBas,nC,nO,nV,nR,ENuc,EUH
ERI_aabb,ERI_bbbb,Om1sc,X1sc,Y1sc, & ERI_aabb,ERI_bbbb,Om1sc,X1sc,Y1sc, &
Om2sc,X2sc,Y2sc,Ec_ppURPA(ispin)) Om2sc,X2sc,Y2sc,Ec_ppURPA(ispin))
call print_excitation_energies('ppRPA@HF (N+2)',iblock,nP_sc,Om1sc) call print_excitation_energies('ppRPA@UHF (N+2)',iblock,nP_sc,Om1sc)
call print_excitation_energies('ppRPA@HF (N-2)',iblock,nH_sc,Om2sc) call print_excitation_energies('ppRPA@UHF (N-2)',iblock,nH_sc,Om2sc)
!alpha-alpha block !alpha-alpha block
@ -98,8 +98,8 @@ subroutine ppURPA(TDA,doACFDT,spin_conserved,spin_flip,nBas,nC,nO,nV,nR,ENuc,EUH
ERI_aabb,ERI_bbbb,Om1sf,X1sf,Y1sf, & ERI_aabb,ERI_bbbb,Om1sf,X1sf,Y1sf, &
Om2sf,X2sf,Y2sf,Ec_ppURPA(ispin)) Om2sf,X2sf,Y2sf,Ec_ppURPA(ispin))
call print_excitation_energies('ppRPA@HF (N+2)',iblock,nP_sf,Om1sf) call print_excitation_energies('ppRPA@UHF (N+2)',iblock,nP_sf,Om1sf)
call print_excitation_energies('ppRPA@HF (N-2)',iblock,nH_sf,Om2sf) call print_excitation_energies('ppRPA@UHF (N-2)',iblock,nH_sf,Om2sf)
deallocate(Om1sf,X1sf,Y1sf,Om2sf,X2sf,Y2sf) deallocate(Om1sf,X1sf,Y1sf,Om2sf,X2sf,Y2sf)
@ -118,8 +118,8 @@ subroutine ppURPA(TDA,doACFDT,spin_conserved,spin_flip,nBas,nC,nO,nV,nR,ENuc,EUH
ERI_aabb,ERI_bbbb,Om1sf,X1sf,Y1sf,& ERI_aabb,ERI_bbbb,Om1sf,X1sf,Y1sf,&
Om2sf,X2sf,Y2sf,Ec_ppURPA(ispin)) Om2sf,X2sf,Y2sf,Ec_ppURPA(ispin))
call print_excitation_energies('ppRPA@HF (N+2)',iblock,nP_sf,Om1sf) call print_excitation_energies('ppRPA@UHF (N+2)',iblock,nP_sf,Om1sf)
call print_excitation_energies('ppRPA@HF (N-2)',iblock,nH_sf,Om2sf) call print_excitation_energies('ppRPA@UHF (N-2)',iblock,nH_sf,Om2sf)
write(*,*) write(*,*)
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'