QuAcK/src/GW/RGW.f90

! ---

subroutine RGW(dotest, doG0W0, doevGW, doqsGW, doufG0W0, doufGW, doSRGqsGW, maxSCF, thresh, max_diis, doACFDT,   &
               exchange_kernel, doXBS, dophBSE, dophBSE2, doppBSE, TDA_W, TDA, dBSE, dTDA, singlet, triplet,     &
               linearize, eta, regularize, nNuc, ZNuc, rNuc, ENuc, nBas_AOs, nBas_MOs, 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
  logical,intent(in)            :: doSRGqsGW

  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)            :: 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_AOs, nBas_MOs
  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_MOs)
  double precision,intent(in)   :: cHF(nBas_AOs,nBas_MOs)
  double precision,intent(in)   :: PHF(nBas_AOs,nBas_AOs)
  double precision,intent(in)   :: S(nBas_AOs,nBas_AOs)
  double precision,intent(in)   :: T(nBas_AOs,nBas_AOs)
  double precision,intent(in)   :: V(nBas_AOs,nBas_AOs)
  double precision,intent(in)   :: Hc(nBas_AOs,nBas_AOs)
  double precision,intent(in)   :: X(nBas_AOs,nBas_MOs)
  double precision,intent(in)   :: ERI_AO(nBas_AOs,nBas_AOs,nBas_AOs,nBas_AOs)
  double precision,intent(in)   :: ERI_MO(nBas_MOs,nBas_MOs,nBas_MOs,nBas_MOs)
  double precision,intent(in)   :: dipole_int_AO(nBas_AOs,nBas_AOs,ncart)
  double precision,intent(in)   :: dipole_int_MO(nBas_MOs,nBas_MOs,ncart)

! Local variables

  double precision              :: start_GW     ,end_GW       ,t_GW

!------------------------------------------------------------------------
! Perform G0W0 calculatiom
!------------------------------------------------------------------------

  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,regularize,nBas_MOs,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,regularize,nBas_AOs,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, regularize, nNuc, ZNuc, rNuc, &
               ENuc, nBas_AOs, nBas_MOs, 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 SRG-qsGW calculation
!------------------------------------------------------------------------

  if(doSRGqsGW) then 

    call wall_time(start_GW)
    call SRG_qsGW(dotest, maxSCF, thresh, max_diis, doACFDT, exchange_kernel, doXBS,  &
                  dophBSE, dophBSE2, TDA_W, TDA, dBSE, dTDA, singlet, triplet, eta,   &
                  nNuc, ZNuc, rNuc, ENuc, nBas_AOs, nBas_MOs, 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 calculatiom
!------------------------------------------------------------------------

  if(doufG0W0) then
    
    call wall_time(start_GW)
    ! TODO
    call ufG0W0(dotest,TDA_W,nBas_AOs,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 calculatiom
!------------------------------------------------------------------------

  if(doufGW) then
    
    call wall_time(start_GW)
    ! TODO
    call ufGW(dotest,TDA_W,nBas_AOs,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

end subroutine