subroutine RGT(dotest,doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh,maxSCF,thresh,max_diis, & doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,doppBSE,TDA_T,TDA,dBSE,dTDA,singlet,triplet, & linearize,eta,regularize,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,PHF,cHF,eHF) ! T-matrix module implicit none include 'parameters.h' ! Input variables logical,intent(in) :: dotest logical,intent(in) :: doG0T0pp logical,intent(in) :: doevGTpp logical,intent(in) :: doqsGTpp logical,intent(in) :: doG0T0eh logical,intent(in) :: doevGTeh logical,intent(in) :: doqsGTeh 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_T 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) :: 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 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(nBas) double precision,intent(in) :: cHF(nBas,nBas) 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,nBas) double precision,intent(in) :: ERI_AO(nBas,nBas,nBas,nBas) double precision,intent(in) :: ERI_MO(nBas,nBas,nBas,nBas) double precision,intent(in) :: dipole_int_AO(nBas,nBas,ncart) double precision,intent(in) :: dipole_int(nBas,nBas,ncart) ! Local variables double precision :: start_GT ,end_GT ,t_GT !------------------------------------------------------------------------ ! Perform G0T0pp calculatiom !------------------------------------------------------------------------ if(doG0T0pp) then call wall_time(start_GT) call RG0T0pp(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,doppBSE,singlet,triplet, & linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,dipole_int,eHF) call wall_time(end_GT) t_GT = end_GT - start_GT write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for G0T0 = ',t_GT,' seconds' write(*,*) ! call wall_time(start_GT) ! call ufG0T0pp(dotest,TDA_T,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF) ! call wall_time(end_GT) ! ! t_GT = end_GT - start_GT ! write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for ufG0T0 = ',t_GT,' seconds' ! write(*,*) end if !------------------------------------------------------------------------ ! Perform evGTpp calculatiom !------------------------------------------------------------------------ if(doevGTpp) then call wall_time(start_GT) call evRGTpp(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,singlet,triplet, & linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,dipole_int,eHF) call wall_time(end_GT) t_GT = end_GT - start_GT write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for evGT = ',t_GT,' seconds' write(*,*) end if !------------------------------------------------------------------------ ! Perform qsGTpp calculation !------------------------------------------------------------------------ if(doqsGTpp) then call wall_time(start_GT) call qsRGTpp(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,singlet,triplet, & eta,regularize,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, & PHF,cHF,eHF) call wall_time(end_GT) t_GT = end_GT - start_GT write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for qsGT = ',t_GT,' seconds' write(*,*) end if !------------------------------------------------------------------------ ! Perform G0T0eh calculatiom !------------------------------------------------------------------------ if(doG0T0eh) then call wall_time(start_GT) call RG0T0eh(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_T,TDA,dBSE,dTDA,doppBSE,singlet,triplet, & linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,dipole_int,eHF) call wall_time(end_GT) t_GT = end_GT - start_GT write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for G0T0 = ',t_GT,' seconds' write(*,*) end if !------------------------------------------------------------------------ ! Perform evGTeh calculation !------------------------------------------------------------------------ if(doevGTeh) then call wall_time(start_GT) call evRGTeh(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_T,TDA,dBSE,dTDA,doppBSE, & singlet,triplet,linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,dipole_int,eHF) call wall_time(end_GT) t_GT = end_GT - start_GT write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for evGT = ',t_GT,' seconds' write(*,*) end if !------------------------------------------------------------------------ ! Perform qsGTeh calculation !------------------------------------------------------------------------ if(doqsGTeh) then call wall_time(start_GT) call qsRGTeh(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_T,TDA,dBSE,dTDA,singlet,triplet, & eta,regularize,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, & PHF,cHF,eHF) call wall_time(end_GT) t_GT = end_GT - start_GT write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for qsGW = ',t_GT,' seconds' write(*,*) end if end subroutine