mirror of https://github.com/pfloos/quack
106 lines
3.2 KiB
Fortran
106 lines
3.2 KiB
Fortran
subroutine UCI(dotest,doCIS,doCIS_D,doCID,doCISD,doFCI,spin_conserved,spin_flip,nBas,nC,nO,nV,nR,nS, &
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ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb,epsHF,EHF,cHF,S,F)
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! Configuration interaction 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) :: doCIS
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logical,intent(in) :: doCIS_D
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logical,intent(in) :: doCID
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logical,intent(in) :: doCISD
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logical,intent(in) :: doFCI
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logical,intent(in) :: spin_conserved
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logical,intent(in) :: spin_flip
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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) :: F(nBas,nBas)
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double precision,intent(in) :: S(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_aa(nBas,nBas,ncart,nspin)
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double precision,intent(in) :: dipole_int_bb(nBas,nBas,ncart,nspin)
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! Local variables
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double precision :: start_CI ,end_CI ,t_CI
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!------------------------------------------------------------------------
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! Compute CIS excitations
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!------------------------------------------------------------------------
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if(doCIS) then
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call wall_time(start_CI)
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call UCIS(dotest,spin_conserved,spin_flip,nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI_aabb, &
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ERI_bbbb,dipole_int_aa,dipole_int_bb,epsHF,cHF,S)
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call wall_time(end_CI)
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t_CI = end_CI - start_CI
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for CIS = ',t_CI,' seconds'
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write(*,*)
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end if
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!------------------------------------------------------------------------
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! Compute CID excitations
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!------------------------------------------------------------------------
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if(doCID) then
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call wall_time(start_CI)
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call wall_time(end_CI)
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t_CI = end_CI - start_CI
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for CID = ',t_CI,' seconds'
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write(*,*)
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end if
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!------------------------------------------------------------------------
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! Compute CISD excitations
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!------------------------------------------------------------------------
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if(doCISD) then
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call wall_time(start_CI)
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call wall_time(end_CI)
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t_CI = end_CI - start_CI
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for CISD = ',t_CI,' seconds'
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write(*,*)
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end if
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!------------------------------------------------------------------------
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! Compute FCI
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!------------------------------------------------------------------------
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if(doFCI) then
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call wall_time(start_CI)
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write(*,*) ' FCI is not yet implemented! Sorry.'
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call wall_time(end_CI)
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t_CI = end_CI - start_CI
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for FCI = ',t_CI,' seconds'
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write(*,*)
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end if
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end subroutine
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