mirror of https://github.com/pfloos/quack
104 lines
3.0 KiB
Fortran
104 lines
3.0 KiB
Fortran
subroutine RCI(dotest,doCIS,doCIS_D,doCID,doCISD,doFCI,singlet,triplet,nBas,nC,nO,nV,nR,nS,ERI,dipole_int, &
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epsHF,EHF,cHF,S)
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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) :: singlet
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logical,intent(in) :: triplet
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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) :: S(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(nBas,nBas,ncart)
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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 RCIS(dotest,singlet,triplet,doCIS_D,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,epsHF)
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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 CID(dotest,singlet,triplet,nBas,nC,nO,nV,nR,ERI,epsHF,EHF)
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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 CISD(dotest,singlet,triplet,nBas,nC,nO,nV,nR,ERI,epsHF,EHF)
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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 FCI(nBas,nC,nO,nV,nR,ERI,epsHF)
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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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