mirror of https://github.com/pfloos/quack
173 lines
6.1 KiB
Fortran
173 lines
6.1 KiB
Fortran
subroutine UGF(dotest,doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3,renorm,maxSCF,thresh,max_diis, &
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dophBSE,doppBSE,TDA,dBSE,dTDA,spin_conserved,spin_flip,linearize,eta,regularize, &
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nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI_aaaa,ERI_aabb,ERI_bbbb, &
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dipole_int_AO,dipole_int_aa,dipole_int_bb,PHF,cHF,epsHF)
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! Green's function module
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implicit none
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include 'parameters.h'
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! Input variables
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logical,intent(in) :: dotest
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logical,intent(in) :: doG0F2
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logical,intent(in) :: doevGF2
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logical,intent(in) :: doqsGF2
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logical,intent(in) :: doufG0F02
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logical,intent(in) :: doG0F3
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logical,intent(in) :: doevGF3
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integer :: renorm
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integer,intent(in) :: maxSCF
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integer,intent(in) :: max_diis
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double precision,intent(in) :: thresh
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logical,intent(in) :: dophBSE
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logical,intent(in) :: doppBSE
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logical,intent(in) :: TDA
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logical,intent(in) :: dBSE
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logical,intent(in) :: dTDA
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logical,intent(in) :: spin_conserved
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logical,intent(in) :: spin_flip
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logical,intent(in) :: linearize
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double precision,intent(in) :: eta
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logical,intent(in) :: regularize
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integer,intent(in) :: nNuc
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double precision,intent(in) :: ZNuc(nNuc)
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double precision,intent(in) :: rNuc(nNuc,ncart)
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double precision,intent(in) :: ENuc
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integer,intent(in) :: nBas
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integer,intent(in) :: nC(nspin)
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integer,intent(in) :: nO(nspin)
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integer,intent(in) :: nV(nspin)
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integer,intent(in) :: nR(nspin)
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integer,intent(in) :: nS(nspin)
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double precision,intent(in) :: EHF
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double precision,intent(in) :: epsHF(nBas,nspin)
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double precision,intent(in) :: cHF(nBas,nBas,nspin)
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double precision,intent(in) :: PHF(nBas,nBas,nspin)
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double precision,intent(in) :: S(nBas,nBas)
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double precision,intent(in) :: T(nBas,nBas)
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double precision,intent(in) :: V(nBas,nBas)
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double precision,intent(in) :: Hc(nBas,nBas)
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double precision,intent(in) :: X(nBas,nBas)
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double precision,intent(in) :: ERI_AO(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: ERI_aaaa(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: ERI_aabb(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: ERI_bbbb(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: dipole_int_AO(nBas,nBas,ncart)
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double precision,intent(in) :: dipole_int_aa(nBas,nBas,ncart)
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double precision,intent(in) :: dipole_int_bb(nBas,nBas,ncart)
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! Local variables
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double precision :: start_GF ,end_GF ,t_GF
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!------------------------------------------------------------------------
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! Compute G0F2 electronic binding energies
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!------------------------------------------------------------------------
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if(doG0F2) then
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call wall_time(start_GF)
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call UG0F2(dotest,dophBSE,TDA,dBSE,dTDA,spin_conserved,spin_flip,linearize,eta,regularize, &
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nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_aaaa,ERI_aabb,ERI_bbbb, &
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dipole_int_aa,dipole_int_bb,epsHF)
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call wall_time(end_GF)
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t_GF = end_GF - start_GF
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for GF2 = ',t_GF,' seconds'
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write(*,*)
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end if
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!------------------------------------------------------------------------
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! Compute evGF2 electronic binding energies
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!------------------------------------------------------------------------
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if(doevGF2) then
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call wall_time(start_GF)
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call evUGF2(dotest,maxSCF,thresh,max_diis,dophBSE,TDA,dBSE,dTDA,spin_conserved,spin_flip, &
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eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_aaaa,ERI_aabb,ERI_bbbb, &
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dipole_int_aa,dipole_int_bb,cHF,epsHF)
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call wall_time(end_GF)
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t_GF = end_GF - start_GF
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for GF2 = ',t_GF,' seconds'
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write(*,*)
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end if
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!------------------------------------------------------------------------
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! Perform qsGF2 calculation
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!------------------------------------------------------------------------
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if(doqsGF2) then
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call wall_time(start_GF)
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call qsUGF2(dotest,maxSCF,thresh,max_diis,dophBSE,TDA,dBSE,dTDA,spin_conserved,spin_flip,eta,regularize, &
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nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO, &
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ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_AO,dipole_int_aa,dipole_int_bb,PHF,cHF,epsHF)
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call wall_time(end_GF)
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t_GF = end_GF - start_GF
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for qsGF2 = ',t_GF,' seconds'
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write(*,*)
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end if
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!------------------------------------------------------------------------
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! Perform ufG0F02 calculation
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!------------------------------------------------------------------------
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if(doufG0F02) then
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!call wall_time(start_GF)
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!call ufUG0F02()
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!call wall_time(end_GF)
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print*,'Unrestricted version of ufG0F02 not yet implemented! Sorry.'
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!t_GF = end_GF - start_GF
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!write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for ufG0F02 = ',t_GF,' seconds'
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!write(*,*)
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end if
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!------------------------------------------------------------------------
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! Compute G0F3 electronic binding energies
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!------------------------------------------------------------------------
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if(doG0F3) then
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call wall_time(start_GF)
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print*,'Unrestricted version of G0F3 not yet implemented! Sorry.'
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call wall_time(end_GF)
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t_GF = end_GF - start_GF
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for GF3 = ',t_GF,' seconds'
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write(*,*)
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end if
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!------------------------------------------------------------------------
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! Compute evGF3 electronic binding energies
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!------------------------------------------------------------------------
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if(doevGF3) then
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call wall_time(start_GF)
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print*,'Unrestricted version of evGF3 not yet implemented! Sorry.'
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call wall_time(end_GF)
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t_GF = end_GF - start_GF
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for GF3 = ',t_GF,' seconds'
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write(*,*)
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end if
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end subroutine
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