subroutine GGW(dotest,doG0W0,doevGW,doqsGW,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,doppBSE, & TDA_W,TDA,dBSE,dTDA,linearize,eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nBas2,nC,nO,nV,nR,nS,EGHF,S,X,T,V,Hc, & ERI_AO,ERI,dipole_int_AO,dipole_int,PHF,cHF,eHF) ! GW module implicit none include 'parameters.h' ! Input variables logical,intent(in) :: dotest logical,intent(in) :: doG0W0 logical,intent(in) :: doevGW logical,intent(in) :: doqsGW 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) :: 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) :: nBas2 integer,intent(in) :: nC integer,intent(in) :: nO integer,intent(in) :: nV integer,intent(in) :: nR integer,intent(in) :: nS double precision,intent(in) :: EGHF double precision,intent(in) :: eHF(nBas2) double precision,intent(in) :: cHF(nBas2,nBas2) double precision,intent(in) :: PHF(nBas2,nBas2) double precision,intent(in) :: S(nBas2,nBas2) double precision,intent(in) :: T(nBas2,nBas2) double precision,intent(in) :: V(nBas2,nBas2) double precision,intent(in) :: Hc(nBas2,nBas2) double precision,intent(in) :: X(nBas2,nBas2) double precision,intent(in) :: ERI_AO(nBas2,nBas2,nBas2,nBas2) double precision,intent(in) :: ERI(nBas2,nBas2,nBas2,nBas2) double precision,intent(in) :: dipole_int_AO(nBas2,nBas2,ncart) double precision,intent(in) :: dipole_int(nBas2,nBas2,ncart) ! Local variables double precision :: start_GW ,end_GW ,t_GW !------------------------------------------------------------------------ ! Perform G0W0 calculatiom !------------------------------------------------------------------------ if(doG0W0) then call wall_time(start_GW) call GG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE, & linearize,eta,regularize,nBas2,nC,nO,nV,nR,nS,ENuc,EGHF,ERI,dipole_int,eHF) 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) call evGGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE, & linearize,eta,regularize,nBas2,nC,nO,nV,nR,nS,ENuc,EGHF,ERI,dipole_int,eHF) 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) call qsGGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE, & eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nBas2,nC,nO,nV,nR,nS,EGHF,S,X,T,V,Hc,ERI_AO,ERI, & dipole_int_AO,dipole_int,PHF,cHF,eHF) call wall_time(end_GW) t_GW = end_GW - start_GW write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for qsGW = ',t_GW,' seconds' write(*,*) end if end subroutine