diff --git a/input/methods b/input/methods index 4ef876d..eddee85 100644 --- a/input/methods +++ b/input/methods @@ -11,9 +11,9 @@ # phRPA* phRPAx* crRPA ppRPA F F F F # G0F2* evGF2* qsGF2* G0F3 evGF3 - F F F F F + T F F F F # 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 - F F F T F F + F F F F F F # * unrestricted version available diff --git a/input/options b/input/options index f2119d9..0b1a49b 100644 --- a/input/options +++ b/input/options @@ -9,9 +9,9 @@ # GF: maxSCF thresh DIIS n_diis lin eta renorm reg 256 0.00001 T 5 T 0.0 0 F # 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 - 256 0.00001 T 5 F 0.0 F F + 256 0.00001 T 5 T 0.0 F F # ACFDT: AC Kx XBS F F T # BSE: phBSE phBSE2 ppBSE dBSE dTDA diff --git a/src/CI/UCIS.f90 b/src/CI/UCIS.f90 index 110e2e0..bd049ff 100644 --- a/src/CI/UCIS.f90 +++ b/src/CI/UCIS.f90 @@ -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) 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, & cHF,S,Om_sf,A_sf,A_sf) diff --git a/src/GT/G0T0eh.f90 b/src/GT/G0T0eh.f90 index bdd8c29..4c8ef31 100644 --- a/src/GT/G0T0eh.f90 +++ b/src/GT/G0T0eh.f90 @@ -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) - 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 ! diff --git a/src/GT/G0T0pp.f90 b/src/GT/G0T0pp.f90 index 76cf225..f9ec259 100644 --- a/src/GT/G0T0pp.f90 +++ b/src/GT/G0T0pp.f90 @@ -109,8 +109,8 @@ subroutine G0T0pp(doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,dopp deallocate(Bpp,Cpp,Dpp) - call print_excitation_energies('pp-RPA (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,nVVs,Om1s(:)) + call print_excitation_energies('ppRPA@HF (N-2)',iblock,nOOs,Om2s(:)) !---------------------------------------------- ! alpha-alpha block diff --git a/src/GW/G0W0.f90 b/src/GW/G0W0.f90 index 69edac1..6118758 100644 --- a/src/GW/G0W0.f90 +++ b/src/GW/G0W0.f90 @@ -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) - 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 ! diff --git a/src/LR/print_excitation_energies.f90 b/src/LR/print_excitation_energies.f90 index 8ba261a..2b43b21 100644 --- a/src/LR/print_excitation_energies.f90 +++ b/src/LR/print_excitation_energies.f90 @@ -7,7 +7,7 @@ subroutine print_excitation_energies(method,ispin,nS,Om) ! Input variables - character(len=20),intent(in) :: method + character(len=*),intent(in) :: method integer,intent(in) :: ispin integer,intent(in) :: 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' write(*,*) - write(*,*)'-------------------------------------------------------------------------------' - write(*,'(1X,A20,A20,A20,A9)') trim(method),' calculation: ',trim(spin_manifold),' manifold' - write(*,*)'-------------------------------------------------------------------------------' + write(*,*)'-------------------------------------------------------------' + write(*,'(1X,A15,A15,A15,A9)') trim(method),' calculation: ',trim(spin_manifold),' manifold' + write(*,*)'-------------------------------------------------------------' write(*,'(1X,A1,1X,A5,1X,A1,1X,A23,1X,A1,1X,A23,1X,A1,1X)') & '|','State','|',' Excitation energy (au) ','|',' Excitation energy (eV) ','|' - write(*,*)'-------------------------------------------------------------------------------' + write(*,*)'-------------------------------------------------------------' do ia=1,min(maxS,nS) write(*,'(1X,A1,1X,I5,1X,A1,1X,F23.6,1X,A1,1X,F23.6,1X,A1,1X)') & '|',ia,'|',Om(ia),'|',Om(ia)*HaToeV,'|' enddo - write(*,*)'-------------------------------------------------------------------------------' + write(*,*)'-------------------------------------------------------------' write(*,*) end subroutine diff --git a/src/RPA/phRPA.f90 b/src/RPA/phRPA.f90 index 3cc2480..b69b18b 100644 --- a/src/RPA/phRPA.f90 +++ b/src/RPA/phRPA.f90 @@ -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) 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) endif diff --git a/src/RPA/phRPAx.f90 b/src/RPA/phRPAx.f90 index bb110c8..676f486 100644 --- a/src/RPA/phRPAx.f90 +++ b/src/RPA/phRPAx.f90 @@ -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) 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) 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) 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) endif diff --git a/src/RPA/phURPA.f90 b/src/RPA/phURPA.f90 index bbcd067..a5588af 100644 --- a/src/RPA/phURPA.f90 +++ b/src/RPA/phURPA.f90 @@ -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, & 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, & 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, & 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, & c,S,Om_sf,XpY_sf,XmY_sf) diff --git a/src/RPA/phURPAx.f90 b/src/RPA/phURPAx.f90 index 626761a..aa2cb9b 100644 --- a/src/RPA/phURPAx.f90 +++ b/src/RPA/phURPAx.f90 @@ -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, & 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, & 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, & 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, & c,S,Omega_sf,XpY_sf,XmY_sf) diff --git a/src/RPA/ppRPA.f90 b/src/RPA/ppRPA.f90 index 8c6d98b..a63f3cc 100644 --- a/src/RPA/ppRPA.f90 +++ b/src/RPA/ppRPA.f90 @@ -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_excitation_energies('ppRPA (N+2) ',ispin,nVV,Om1) - call print_excitation_energies('ppRPA (N-2) ',ispin,nOO,Om2) + call print_excitation_energies('ppRPA@HF (N+2)',ispin,nVV,Om1) + call print_excitation_energies('ppRPA@HF (N-2)',ispin,nOO,Om2) 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_excitation_energies('ppRPA (N+2) ',ispin,nVV,Om1) - call print_excitation_energies('ppRPA (N-2) ',ispin,nOO,Om2) + call print_excitation_energies('ppRPA@HF (N+2)',ispin,nVV,Om1) + call print_excitation_energies('ppRPA@HF (N-2)',ispin,nOO,Om2) deallocate(Om1,X1,Y1,Om2,X2,Y2,Bpp,Cpp,Dpp) diff --git a/src/RPA/ppURPA.f90 b/src/RPA/ppURPA.f90 index 83605f2..55aa283 100644 --- a/src/RPA/ppURPA.f90 +++ b/src/RPA/ppURPA.f90 @@ -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, & Om2sc,X2sc,Y2sc,Ec_ppURPA(ispin)) - call print_excitation_energies('ppRPA@HF (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,nP_sc,Om1sc) + call print_excitation_energies('ppRPA@UHF (N-2)',iblock,nH_sc,Om2sc) !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, & Om2sf,X2sf,Y2sf,Ec_ppURPA(ispin)) - call print_excitation_energies('ppRPA@HF (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,nP_sf,Om1sf) + call print_excitation_energies('ppRPA@UHF (N-2)',iblock,nH_sf,Om2sf) 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,& Om2sf,X2sf,Y2sf,Ec_ppURPA(ispin)) - call print_excitation_energies('ppRPA@HF (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,nP_sf,Om1sf) + call print_excitation_energies('ppRPA@UHF (N-2)',iblock,nH_sf,Om2sf) write(*,*) write(*,*)'-------------------------------------------------------------------------------'