subroutine RGW(dotest,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,maxSCF,thresh,max_diis,doACFDT, & exchange_kernel,doXBS,dophBSE,dophBSE2,doppBSE,TDA_W,TDA,dBSE,dTDA,singlet,triplet, & linearize,eta,doSRG,nNuc,ZNuc,rNuc,ENuc,nBas,nOrb,nC,nO,nV,nR,nS,ERHF, & S,X,T,V,Hc,ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF) ! Restricted 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 logical,intent(in) :: doufG0W0 logical,intent(in) :: doufGW 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) :: linearize double precision,intent(in) :: eta logical,intent(in) :: doSRG 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) :: nOrb integer,intent(in) :: nC integer,intent(in) :: nO integer,intent(in) :: nV integer,intent(in) :: nR integer,intent(in) :: nS double precision,intent(in) :: ERHF double precision,intent(in) :: eHF(nOrb) double precision,intent(in) :: cHF(nBas,nOrb) double precision,intent(in) :: PHF(nBas,nBas) 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,nOrb) double precision,intent(in) :: ERI_AO(nBas,nBas,nBas,nBas) double precision,intent(in) :: ERI_MO(nOrb,nOrb,nOrb,nOrb) double precision,intent(in) :: dipole_int_AO(nBas,nBas,ncart) double precision,intent(in) :: dipole_int_MO(nOrb,nOrb,ncart) ! Local variables double precision :: start_GW ,end_GW ,t_GW logical :: doccG0W0,doccGW !------------------------------------------------------------------------ ! Perform G0W0 calculation !------------------------------------------------------------------------ if(doG0W0) then call wall_time(start_GW) call RG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE,singlet,triplet, & linearize,eta,doSRG,nBas,nOrb,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,dipole_int_MO,eHF) call wall_time(end_GW) t_GW = end_GW - start_GW write(*,'(A65,1X,F9.3,A8)') 'Total wall time for G0W0 = ',t_GW,' seconds' write(*,*) end if !------------------------------------------------------------------------ ! Perform evGW calculation !------------------------------------------------------------------------ if(doevGW) then call wall_time(start_GW) call evRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE, & singlet,triplet,linearize,eta,doSRG,nBas,nOrb,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,dipole_int_MO,eHF) call wall_time(end_GW) t_GW = end_GW - start_GW write(*,'(A65,1X,F9.3,A8)') 'Total wall time for evGW = ',t_GW,' seconds' write(*,*) end if !------------------------------------------------------------------------ ! Perform qsGW calculation !------------------------------------------------------------------------ if(doqsGW) then call wall_time(start_GW) call qsRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2, & TDA_W,TDA,dBSE,dTDA,doppBSE,singlet,triplet,eta,doSRG,nNuc,ZNuc,rNuc, & ENuc,nBas,nOrb,nC,nO,nV,nR,nS,ERHF,S,X,T,V,Hc,ERI_AO,ERI_MO, & dipole_int_AO,dipole_int_MO,PHF,cHF,eHF) 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 calculation !------------------------------------------------------------------------ if(doufG0W0) then call wall_time(start_GW) ! TODO call ufRG0W0(dotest,TDA_W,nBas,nOrb,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF) ! call eomRG0W0(dotest,nBas,nOrb,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF) call wall_time(end_GW) t_GW = end_GW - start_GW write(*,'(A65,1X,F9.3,A8)') 'Total wall time for ufG0W0 = ',t_GW,' seconds' write(*,*) end if !------------------------------------------------------------------------ ! Perform ufGW calculation !------------------------------------------------------------------------ if(doufGW) then call wall_time(start_GW) ! TODO call ufRGW(dotest,TDA_W,nBas,nOrb,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF) call wall_time(end_GW) t_GW = end_GW - start_GW write(*,'(A65,1X,F9.3,A8)') 'Total wall time for ufGW = ',t_GW,' seconds' write(*,*) end if !------------------------------------------------------------------------ ! Perform CC-based G0W0 calculation !------------------------------------------------------------------------ doccG0W0 = .false. if(doccG0W0) then call wall_time(start_GW) call ccRG0W0(maxSCF,thresh,max_diis,nBas,nOrb,nC,nO,nV,nR,nS,ERI_MO,ENuc,ERHF,eHF) ! call ccRG0W0_TDA(maxSCF,thresh,max_diis,nBas,nOrb,nC,nO,nV,nR,ERI_MO,ENuc,ERHF,eHF) call wall_time(end_GW) t_GW = end_GW - start_GW write(*,'(A65,1X,F9.3,A8)') 'Total wall time for ufGW = ',t_GW,' seconds' write(*,*) end if !------------------------------------------------------------------------ ! Perform CC-based GW calculation !------------------------------------------------------------------------ doccGW = .false. if(doccGW) then call wall_time(start_GW) call ccRGW(maxSCF,thresh,nBas,nOrb,nC,nO,nV,nR,ERI_MO,ENuc,ERHF,eHF) call wall_time(end_GW) t_GW = end_GW - start_GW write(*,'(A65,1X,F9.3,A8)') 'Total wall time for ccGW = ',t_GW,' seconds' write(*,*) end if end subroutine