subroutine GW(doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,unrestricted,maxSCF,thresh,max_diis,doACFDT, & exchange_kernel,doXBS,dophBSE,dophBSE2,doppBSE,TDA_W,TDA,dBSE,dTDA,singlet,triplet,spin_conserved,spin_flip, & linearize,eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc, & ERI_AO,ERI,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_AO,dipole_int,dipole_int_aa,dipole_int_bb, & PHF,cHF,epsHF) ! GW module implicit none include 'parameters.h' ! Input variables logical :: doG0W0 logical :: doevGW logical :: doqsGW logical :: doufG0W0 logical :: doufGW logical :: doSRGqsGW logical :: unrestricted integer,intent(in) :: maxSCF integer,intent(in) :: max_diis double precision,intent(in) :: thresh logical,intent(in) :: doACFDT logical,intent(in) :: exchange_kernel logical,intent(in) :: doXBS logical,intent(in) :: dophBSE logical,intent(in) :: dophBSE2 logical,intent(in) :: TDA_W logical,intent(in) :: TDA logical,intent(in) :: dBSE logical,intent(in) :: dTDA logical,intent(in) :: doppBSE logical,intent(in) :: singlet logical,intent(in) :: triplet logical,intent(in) :: spin_conserved logical,intent(in) :: spin_flip logical,intent(in) :: linearize double precision,intent(in) :: eta logical,intent(in) :: regularize 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 integer,intent(in) :: nC(nspin) integer,intent(in) :: nO(nspin) integer,intent(in) :: nV(nspin) integer,intent(in) :: nR(nspin) integer,intent(in) :: nS(nspin) double precision,intent(in) :: EHF double precision,intent(in) :: epsHF(nBas,nspin) double precision,intent(in) :: cHF(nBas,nBas,nspin) double precision,intent(in) :: PHF(nBas,nBas,nspin) double precision,intent(in) :: S(nBas,nBas) double precision,intent(in) :: T(nBas,nBas) 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(nBas,nBas,nBas,nBas) double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas) 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_AO(nBas,nBas,ncart) double precision,intent(in) :: dipole_int(nBas,nBas,ncart) double precision,intent(in) :: dipole_int_aa(nBas,nBas,ncart) double precision,intent(in) :: dipole_int_bb(nBas,nBas,ncart) ! Local variables double precision :: start_GW ,end_GW ,t_GW !------------------------------------------------------------------------ ! Perform G0W0 calculatiom !------------------------------------------------------------------------ if(doG0W0) then call wall_time(start_GW) if(unrestricted) then call UG0W0(doACFDT,exchange_kernel,doXBS,dophBSE,TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_flip, & linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EHF,S,ERI_aaaa,ERI_aabb,ERI_bbbb, & dipole_int_aa,dipole_int_bb,PHF,cHF,epsHF) else call G0W0(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE,singlet,triplet, & linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI,dipole_int,PHF,cHF,epsHF) end if call wall_time(end_GW) t_GW = end_GW - start_GW write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for G0W0 = ',t_GW,' seconds' write(*,*) end if !------------------------------------------------------------------------ ! Perform evGW calculation !------------------------------------------------------------------------ if(doevGW) then call wall_time(start_GW) if(unrestricted) then call evUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_flip, & eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EHF,S,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb, & PHF,cHF,epsHF) else call evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE, & singlet,triplet,linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI,dipole_int,PHF,cHF,epsHF) end if call wall_time(end_GW) t_GW = end_GW - start_GW write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for evGW = ',t_GW,' seconds' write(*,*) end if !------------------------------------------------------------------------ ! Perform qsGW calculation !------------------------------------------------------------------------ if(doqsGW) then call wall_time(start_GW) if(unrestricted) then call qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_flip, & eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI_aaaa,ERI_aabb,ERI_bbbb, & dipole_int_AO,dipole_int_aa,dipole_int_bb,PHF,cHF,epsHF) else call qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE, & singlet,triplet,eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI, & dipole_int_AO,dipole_int,PHF,cHF,epsHF) end if call wall_time(end_GW) t_GW = end_GW - start_GW write(*,'(A65,1X,F9.3,A8)') 'Total wall time for qsGW = ',t_GW,' seconds' write(*,*) end if !------------------------------------------------------------------------ ! Perform SRG-qsGW calculation !------------------------------------------------------------------------ if(doSRGqsGW) then call wall_time(start_GW) if(unrestricted) then print*,'Unrestricted version of SRG-qsGW not yet implemented! Sorry.' else call SRG_qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA, & singlet,triplet,eta,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI, & dipole_int_AO,dipole_int,PHF,cHF,epsHF) end if call wall_time(end_GW) t_GW = end_GW - start_GW write(*,'(A65,1X,F9.3,A8)') 'Total wall time for qsGW = ',t_GW,' seconds' write(*,*) end if !------------------------------------------------------------------------ ! Perform ufG0W0 calculatiom !------------------------------------------------------------------------ if(doufG0W0) then call wall_time(start_GW) call ufG0W0(nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI,epsHF,TDA_W) call wall_time(end_GW) t_GW = end_GW - start_GW write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for ufG0W0 = ',t_GW,' seconds' write(*,*) end if !------------------------------------------------------------------------ ! Perform ufGW calculatiom !------------------------------------------------------------------------ if(doufGW) then call wall_time(start_GW) call ufGW(nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI,epsHF) call wall_time(end_GW) t_GW = end_GW - start_GW write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for ufGW = ',t_GW,' seconds' write(*,*) end if end subroutine