mirror of https://github.com/pfloos/quack
111 lines
3.8 KiB
Fortran
111 lines
3.8 KiB
Fortran
subroutine GGF(dotest,doG0F2,doevGF2,doqsGF2,maxSCF,thresh,max_diis,dophBSE,doppBSE,TDA,dBSE,dTDA,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,dipole_int_AO,dipole_int,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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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) :: 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
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integer,intent(in) :: nO
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integer,intent(in) :: nV
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integer,intent(in) :: nR
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integer,intent(in) :: nS
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double precision,intent(in) :: EHF
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double precision,intent(in) :: epsHF(nBas)
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double precision,intent(in) :: cHF(nBas,nBas)
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double precision,intent(in) :: PHF(nBas,nBas)
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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(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(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 GG0F2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,linearize,eta,regularize, &
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nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI,dipole_int,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 evGGF2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,maxSCF,thresh,max_diis,linearize,eta,regularize, &
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nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI,dipole_int,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 qsGGF2(dotest,maxSCF,thresh,max_diis,dophBSE,doppBSE,TDA,dBSE,dTDA,eta,regularize,nNuc,ZNuc,rNuc,ENuc, &
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! nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI,dipole_int_AO,dipole_int,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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end subroutine
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