diff --git a/GoDuck b/GoDuck index 4ede20b..ac64321 100755 Binary files a/GoDuck and b/GoDuck differ diff --git a/input/options b/input/options index 93da02b..05cee9f 100644 --- a/input/options +++ b/input/options @@ -9,7 +9,7 @@ # GF: maxSCF thresh DIIS n_diis lin eta renorm 256 0.00001 T 5 T 0.0 3 # GW/GT: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0 - 128 0.00001 T 5 T 0.00367493 F F T F F + 128 0.00001 T 5 T 0.00367493 F F F F F # ACFDT: AC Kx XBS F F T # BSE: BSE dBSE dTDA evDyn diff --git a/src/MBPT/print_qsGW.f90 b/src/MBPT/print_qsGW.f90 index 65fdcca..74ecc10 100644 --- a/src/MBPT/print_qsGW.f90 +++ b/src/MBPT/print_qsGW.f90 @@ -1,4 +1,4 @@ -subroutine print_qsGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,ENuc,P,T,V,J,K,F,SigC,Z,EcRPA,EqsGW) +subroutine print_qsGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,ENuc,P,T,V,J,K,F,SigC,Z,EcRPA,EqsGW,dipole) ! Print one-electron energies and other stuff for qsGW @@ -14,10 +14,11 @@ subroutine print_qsGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,ENuc,P,T,V,J,K,F,SigC,Z double precision,intent(in) :: T(nBas,nBas),V(nBas,nBas) double precision,intent(in) :: J(nBas,nBas),K(nBas,nBas),F(nBas,nBas) double precision,intent(in) :: Z(nBas),SigC(nBas,nBas) + double precision,intent(in) :: dipole(ncart) ! Local variables - integer :: x,HOMO,LUMO + integer :: x,ixyz,HOMO,LUMO double precision :: Gap,ET,EV,EJ,Ex,Ec double precision,external :: trace_matrix @@ -92,6 +93,10 @@ subroutine print_qsGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,ENuc,P,T,V,J,K,F,SigC,Z write(*,'(A32,1X,F16.10)') ' Nuclear repulsion ',ENuc write(*,'(A32,1X,F16.10)') ' qsGW energy ',ENuc + EqsGW write(*,'(A50)') '---------------------------------------' + write(*,'(A35)') ' Dipole moment (Debye) ' + write(*,'(10X,4A10)') 'X','Y','Z','Tot.' + write(*,'(10X,4F10.6)') (dipole(ixyz)*auToD,ixyz=1,ncart),norm2(dipole)*auToD + write(*,'(A50)') '-----------------------------------------' write(*,*) write(*,'(A50)') '---------------------------------------' diff --git a/src/MBPT/qsGW.f90 b/src/MBPT/qsGW.f90 index 30d8119..e906391 100644 --- a/src/MBPT/qsGW.f90 +++ b/src/MBPT/qsGW.f90 @@ -1,6 +1,6 @@ -subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA_W,TDA, & - G0W,GW0,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,S,X,T,V, & - Hc,ERI_AO_basis,ERI_MO_basis,dipole_int,PHF,cHF,eHF) +subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA_W,TDA, & + G0W,GW0,dBSE,dTDA,evDyn,singlet,triplet,eta,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,ERHF, & + S,X,T,V,Hc,ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF) ! Perform a quasiparticle self-consistent GW calculation @@ -28,8 +28,13 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSE logical,intent(in) :: singlet logical,intent(in) :: triplet double precision,intent(in) :: eta - integer,intent(in) :: nBas,nC,nO,nV,nR,nS + + integer,intent(in) :: nNuc + double precision,intent(in) :: ZNuc(nNuc) + double precision,intent(in) :: rNuc(nNuc,ncart) double precision,intent(in) :: ENuc + + integer,intent(in) :: nBas,nC,nO,nV,nR,nS double precision,intent(in) :: ERHF double precision,intent(in) :: eHF(nBas) double precision,intent(in) :: cHF(nBas,nBas) @@ -39,9 +44,10 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSE double precision,intent(in) :: V(nBas,nBas) double precision,intent(in) :: Hc(nBas,nBas) double precision,intent(in) :: X(nBas,nBas) - double precision,intent(in) :: ERI_AO_basis(nBas,nBas,nBas,nBas) - double precision,intent(inout):: ERI_MO_basis(nBas,nBas,nBas,nBas) - double precision,intent(in) :: dipole_int(nBas,nBas,ncart) + double precision,intent(in) :: ERI_AO(nBas,nBas,nBas,nBas) + double precision,intent(inout):: ERI_MO(nBas,nBas,nBas,nBas) + double precision,intent(in) :: dipole_int_AO(nBas,nBas,ncart) + double precision,intent(in) :: dipole_int_MO(nBas,nBas,ncart) ! Local variables @@ -57,6 +63,8 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSE double precision :: Conv double precision :: rcond double precision,external :: trace_matrix + double precision :: dipole(ncart) + double precision,allocatable :: error_diis(:,:) double precision,allocatable :: F_diis(:,:) double precision,allocatable :: OmRPA(:) @@ -153,28 +161,28 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSE ! Buid Coulomb matrix - call Coulomb_matrix_AO_basis(nBas,P,ERI_AO_basis,J) + call Coulomb_matrix_AO_basis(nBas,P,ERI_AO,J) ! Compute exchange part of the self-energy - call exchange_matrix_AO_basis(nBas,P,ERI_AO_basis,K) + call exchange_matrix_AO_basis(nBas,P,ERI_AO,K) ! AO to MO transformation of two-electron integrals - call AOtoMO_integral_transform(1,1,1,1,nBas,c,ERI_AO_basis,ERI_MO_basis) + call AOtoMO_integral_transform(1,1,1,1,nBas,c,ERI_AO,ERI_MO) ! Compute linear response if(.not. GW0 .or. nSCF == 0) then - call linear_response(ispin,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI_MO_basis, & + call linear_response(ispin,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI_MO, & OmRPA,rho_RPA,EcRPA,OmRPA,XpY_RPA,XmY_RPA) endif ! Compute correlation part of the self-energy - call excitation_density(nBas,nC,nO,nR,nS,ERI_MO_basis,XpY_RPA,rho_RPA) + call excitation_density(nBas,nC,nO,nR,nS,ERI_MO,XpY_RPA,rho_RPA) if(G0W) then @@ -226,8 +234,8 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSE ! Print results -! call print_excitation('RPA ',ispin,nS,Omega(:,ispin)) - call print_qsGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,ENuc,P,T,V,J,K,F,SigCp,Z,EcRPA,EqsGW) + call dipole_moment(nBas,P,nNuc,ZNuc,rNuc,dipole_int_AO,dipole) + call print_qsGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,ENuc,P,T,V,J,K,F,SigCp,Z,EcRPA,EqsGW,dipole) enddo !------------------------------------------------------------------------ @@ -268,7 +276,7 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSE if(BSE) then - call Bethe_Salpeter(TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO_basis,dipole_int, & + call Bethe_Salpeter(TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,dipole_int_MO, & eGW,eGW,EcBSE) if(exchange_kernel) then @@ -303,7 +311,7 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSE end if - call ACFDT(exchange_kernel,doXBS,.true.,TDA_W,TDA,BSE,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO_basis,eGW,eGW,EcAC) + call ACFDT(exchange_kernel,doXBS,.true.,TDA_W,TDA,BSE,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,eGW,eGW,EcAC) write(*,*) write(*,*)'-------------------------------------------------------------------------------' diff --git a/src/MBPT/qsUGW.f90 b/src/MBPT/qsUGW.f90 index 56b1fc9..3be8732 100644 --- a/src/MBPT/qsUGW.f90 +++ b/src/MBPT/qsUGW.f90 @@ -1,6 +1,6 @@ subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA_W,TDA, & G0W,GW0,dBSE,dTDA,evDyn,spin_conserved,spin_flip,eta,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO, & - nV,nR,nS,EUHF,S,X,T,V,Hc,ERI_AO,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int,dipole_int_aa, & + nV,nR,nS,EUHF,S,X,T,V,Hc,ERI_AO,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_AO,dipole_int_aa, & dipole_int_bb,PHF,cHF,eHF) ! Perform a quasiparticle self-consistent GW calculation @@ -55,7 +55,7 @@ subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOS double precision,intent(inout):: ERI_aaaa(nBas,nBas,nBas,nBas) double precision,intent(inout):: ERI_aabb(nBas,nBas,nBas,nBas) double precision,intent(inout):: ERI_bbbb(nBas,nBas,nBas,nBas) - double precision,intent(in) :: dipole_int(nBas,nBas,ncart) + double precision,intent(in) :: dipole_int_AO(nBas,nBas,ncart) double precision,intent(in) :: dipole_int_aa(nBas,nBas,ncart) double precision,intent(in) :: dipole_int_bb(nBas,nBas,ncart) @@ -224,12 +224,12 @@ subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOS if(G0W) then - call unrestricted_self_energy_correlation_diag(eta,nBas,nC,nO,nV,nR,nS_sc,eHF,OmRPA,rho_RPA,SigC) + call unrestricted_self_energy_correlation(eta,nBas,nC,nO,nV,nR,nS_sc,eHF,OmRPA,rho_RPA,SigC) call unrestricted_renormalization_factor(eta,nBas,nC,nO,nV,nR,nS_sc,eHF,OmRPA,rho_RPA,Z) else - call unrestricted_self_energy_correlation_diag(eta,nBas,nC,nO,nV,nR,nS_sc,eGW,OmRPA,rho_RPA,SigC) + call unrestricted_self_energy_correlation(eta,nBas,nC,nO,nV,nR,nS_sc,eGW,OmRPA,rho_RPA,SigC) call unrestricted_renormalization_factor(eta,nBas,nC,nO,nV,nR,nS_sc,eGW,OmRPA,rho_RPA,Z) endif @@ -298,7 +298,7 @@ subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOS ! Print results - call dipole_moment(nBas,P(:,:,1)+P(:,:,2),nNuc,ZNuc,rNuc,dipole_int,dipole) + call dipole_moment(nBas,P(:,:,1)+P(:,:,2),nNuc,ZNuc,rNuc,dipole_int_AO,dipole) call print_qsUGW(nBas,nO,S,nSCF,Conv,thresh,eGW,c,P,T,V,J,K,ENuc,EHF,SigC,Z,EcRPA,dipole) enddo diff --git a/src/QuAcK/QuAcK.f90 b/src/QuAcK/QuAcK.f90 index 5e94a58..924f641 100644 --- a/src/QuAcK/QuAcK.f90 +++ b/src/QuAcK/QuAcK.f90 @@ -58,7 +58,8 @@ program QuAcK double precision,allocatable :: V(:,:) double precision,allocatable :: Hc(:,:) double precision,allocatable :: X(:,:) - double precision,allocatable :: dipole_int(:,:,:) + double precision,allocatable :: dipole_int_AO(:,:,:) + double precision,allocatable :: dipole_int_MO(:,:,:) double precision,allocatable :: dipole_int_aa(:,:,:) double precision,allocatable :: dipole_int_bb(:,:,:) double precision,allocatable :: ERI_AO(:,:,:,:) @@ -234,7 +235,7 @@ program QuAcK allocate(cHF(nBas,nBas,nspin),eHF(nBas,nspin),eG0W0(nBas,nspin),eG0T0(nBas,nspin),PHF(nBas,nBas,nspin), & S(nBas,nBas),T(nBas,nBas),V(nBas,nBas),Hc(nBas,nBas),X(nBas,nBas),ERI_AO(nBas,nBas,nBas,nBas), & - dipole_int(nBas,nBas,ncart)) + dipole_int_AO(nBas,nBas,ncart),dipole_int_MO(nBas,nBas,ncart)) ! Read integrals @@ -247,7 +248,7 @@ program QuAcK else call read_integrals(nBas,S,T,V,Hc,ERI_AO) - call read_dipole_integrals(nBas,dipole_int) + call read_dipole_integrals(nBas,dipole_int_AO) end if @@ -278,7 +279,7 @@ program QuAcK call cpu_time(start_HF) call RHF(maxSCF_HF,thresh_HF,n_diis_HF,guess_type,nNuc,ZNuc,rNuc,ENuc, & - nBas,nO,S,T,V,Hc,ERI_AO,dipole_int,X,ERHF,eHF,cHF,PHF) + nBas,nO,S,T,V,Hc,ERI_AO,dipole_int_AO,X,ERHF,eHF,cHF,PHF) call cpu_time(end_HF) t_HF = end_HF - start_HF @@ -298,7 +299,7 @@ program QuAcK call cpu_time(start_HF) call UHF(maxSCF_HF,thresh_HF,n_diis_HF,guess_type,nNuc,ZNuc,rNuc,ENuc, & - nBas,nO,S,T,V,Hc,ERI_AO,dipole_int,X,EUHF,eHF,cHF,PHF) + nBas,nO,S,T,V,Hc,ERI_AO,dipole_int_AO,X,EUHF,eHF,cHF,PHF) call cpu_time(end_HF) t_HF = end_HF - start_HF @@ -316,7 +317,7 @@ program QuAcK call cpu_time(start_KS) call eDFT(maxSCF_HF,thresh_HF,n_diis_HF,guess_type,nNuc,ZNuc,rNuc,ENuc,nBas,nEl,nC, & nO,nV,nR,nShell,TotAngMomShell,CenterShell,KShell,DShell,ExpShell, & - max_ang_mom,min_exponent,max_exponent,S,T,V,Hc,X,ERI_AO,dipole_int) + max_ang_mom,min_exponent,max_exponent,S,T,V,Hc,X,ERI_AO,dipole_int_AO) call cpu_time(end_KS) @@ -367,8 +368,8 @@ program QuAcK ! Read and transform dipole-related integrals allocate(dipole_int_aa(nBas,nBas,ncart),dipole_int_bb(nBas,nBas,ncart)) - dipole_int_aa(:,:,:) = dipole_int(:,:,:) - dipole_int_bb(:,:,:) = dipole_int(:,:,:) + dipole_int_aa(:,:,:) = dipole_int_AO(:,:,:) + dipole_int_bb(:,:,:) = dipole_int_AO(:,:,:) do ixyz=1,ncart call AOtoMO_transform(nBas,cHF(:,:,1),dipole_int_aa(:,:,ixyz)) call AOtoMO_transform(nBas,cHF(:,:,2),dipole_int_bb(:,:,ixyz)) @@ -410,8 +411,9 @@ program QuAcK ! Read and transform dipole-related integrals + dipole_int_MO(:,:,:) = dipole_int_AO(:,:,:) do ixyz=1,ncart - call AOtoMO_transform(nBas,cHF,dipole_int(:,:,ixyz)) + call AOtoMO_transform(nBas,cHF,dipole_int_MO(:,:,ixyz)) end do ! 4-index transform @@ -627,7 +629,7 @@ program QuAcK else - call CIS(singlet,triplet,doCIS_D,nBas,nC,nO,nV,nR,nS,ERI_MO,dipole_int,eHF) + call CIS(singlet,triplet,doCIS_D,nBas,nC,nO,nV,nR,nS,ERI_MO,dipole_int_MO,eHF) end if call cpu_time(end_CIS) @@ -684,7 +686,7 @@ program QuAcK else - call RPA(TDA,doACFDT,exchange_kernel,singlet,triplet,0d0,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,dipole_int,eHF) + call RPA(TDA,doACFDT,exchange_kernel,singlet,triplet,0d0,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,dipole_int_MO,eHF) end if call cpu_time(end_RPA) @@ -709,7 +711,7 @@ program QuAcK else - call RPAx(TDA,doACFDT,exchange_kernel,singlet,triplet,0d0,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,dipole_int,eHF) + call RPAx(TDA,doACFDT,exchange_kernel,singlet,triplet,0d0,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,dipole_int_MO,eHF) end if call cpu_time(end_RPAx) @@ -761,7 +763,7 @@ program QuAcK call cpu_time(start_GF2) call G0F2(BSE,TDA,dBSE,dTDA,evDyn,singlet,triplet,linGF, & - eta_GF,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,dipole_int,eHF) + eta_GF,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,dipole_int_MO,eHF) call cpu_time(end_GF2) t_GF2 = end_GF2 - start_GF2 @@ -779,7 +781,7 @@ program QuAcK call cpu_time(start_GF2) call evGF2(BSE,TDA,dBSE,dTDA,evDyn,maxSCF_GF,thresh_GF,n_diis_GF, & singlet,triplet,linGF,eta_GF,nBas,nC,nO,nV,nR,nS,ENuc,ERHF, & - ERI_MO,dipole_int,eHF) + ERI_MO,dipole_int_MO,eHF) call cpu_time(end_GF2) t_GF2 = end_GF2 - start_GF2 @@ -837,7 +839,7 @@ program QuAcK else call G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet, & - linGW,eta_GW,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,dipole_int,eHF,eG0W0) + linGW,eta_GW,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,dipole_int_MO,eHF,eG0W0) end if @@ -867,7 +869,7 @@ program QuAcK call evGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX, & BSE,TDA_W,TDA,G0W,GW0,dBSE,dTDA,evDyn,singlet,triplet,eta_GW, & - nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,dipole_int,eHF,eG0W0) + nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,dipole_int_MO,eHF,eG0W0) end if call cpu_time(end_evGW) @@ -887,16 +889,16 @@ program QuAcK if(unrestricted) then - call qsUGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA_W,TDA, & - G0W,GW0,dBSE,dTDA,evDyn,spin_conserved,spin_flip,eta_GW,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO, & - nV,nR,nS,EUHF,S,X,T,V,Hc,ERI_AO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,dipole_int,dipole_int_aa, & - dipole_int_bb,PHF,cHF,eHF) + call qsUGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA_W,TDA, & + G0W,GW0,dBSE,dTDA,evDyn,spin_conserved,spin_flip,eta_GW,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO, & + nV,nR,nS,EUHF,S,X,T,V,Hc,ERI_AO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,dipole_int_AO, & + dipole_int_aa,dipole_int_bb,PHF,cHF,eHF) else - call qsGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX, & - BSE,TDA_W,TDA,G0W,GW0,dBSE,dTDA,evDyn,singlet,triplet,eta_GW, & - nBas,nC,nO,nV,nR,nS,ENuc,ERHF,S,X,T,V,Hc,ERI_AO,ERI_MO,dipole_int,PHF,cHF,eHF) + call qsGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX, & + BSE,TDA_W,TDA,G0W,GW0,dBSE,dTDA,evDyn,singlet,triplet,eta_GW,nNuc,ZNuc,rNuc,ENuc, & + nBas,nC,nO,nV,nR,nS,ERHF,S,X,T,V,Hc,ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF) end if @@ -919,7 +921,7 @@ program QuAcK call cpu_time(start_G0T0) call G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA, & dBSE,dTDA,evDyn,singlet,triplet,linGW,eta_GW, & - nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,dipole_int,eHF,eG0T0) + nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,dipole_int_MO,eHF,eG0T0) call cpu_time(end_G0T0) t_G0T0 = end_G0T0 - start_G0T0 @@ -937,7 +939,7 @@ program QuAcK call cpu_time(start_evGT) call evGT(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS, & BSE,TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta_GW, & - nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,dipole_int,eHF,eG0T0) + nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,dipole_int_MO,eHF,eG0T0) call cpu_time(end_evGT) t_evGT = end_evGT - start_evGT @@ -1050,7 +1052,7 @@ program QuAcK call cpu_time(start_G0W0) call G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA_W,TDA, & dBSE,dTDA,evDyn,singlet,triplet,linGW,eta_GW, & - nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_ERF_MO,dipole_int,eHF,eG0W0) + nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_ERF_MO,dipole_int_MO,eHF,eG0W0) call cpu_time(end_G0W0) t_G0W0 = end_G0W0 - start_G0W0 @@ -1064,7 +1066,7 @@ program QuAcK call cpu_time(start_G0T0) call G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,evDyn, & singlet,triplet,linGW,eta_GW, & - nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_ERF_MO,dipole_int,eHF,eG0T0) + nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_ERF_MO,dipole_int_MO,eHF,eG0T0) call cpu_time(end_G0T0) t_G0T0 = end_G0T0 - start_G0T0