mirror of
https://github.com/pfloos/quack
synced 2024-06-02 11:25:28 +02:00
117 lines
3.8 KiB
Fortran
117 lines
3.8 KiB
Fortran
subroutine CI(doCIS,doCIS_D,doCID,doCISD,doFCI,unrestricted,singlet,triplet,spin_conserved,spin_flip, &
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nBas,nC,nO,nV,nR,nS,ERI,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int,dipole_int_aa,dipole_int_bb, &
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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 :: doCIS
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logical :: doCIS_D
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logical :: doCID
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logical :: doCISD
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logical :: doFCI
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logical :: unrestricted
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logical,intent(in) :: singlet
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logical,intent(in) :: triplet
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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(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(nBas,nBas,ncart)
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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 cpu_time(start_CI)
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if(unrestricted) then
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call UCIS(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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else
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call CIS(singlet,triplet,doCIS_D,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,epsHF)
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end if
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call cpu_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 cpu_time(start_CI)
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call CID(singlet,triplet,nBas,nC,nO,nV,nR,ERI,F,EHF)
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call cpu_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 cpu_time(start_CI)
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call CISD(singlet,triplet,nBas,nC,nO,nV,nR,ERI,F,EHF)
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call cpu_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 cpu_time(start_CI)
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write(*,*) ' FCI is not yet implemented! Sorry.'
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! call FCI(nBas,nC,nO,nV,nR,ERI,epsHF)
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call cpu_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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