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https://github.com/pfloos/quack
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CI module
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75f4839725
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122
src/CI/CI.f90
Normal file
122
src/CI/CI.f90
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@ -0,0 +1,122 @@
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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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@ -10,7 +10,7 @@ program QuAcK
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logical :: doMP,doMP2,doMP3
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logical :: doCC,doCCD,dopCCD,doDCD,doCCSD,doCCSDT
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logical :: do_drCCD,do_rCCD,do_crCCD,do_lCCD
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logical :: doCIS,doCIS_D,doCID,doCISD,doFCI
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logical :: doCI,doCIS,doCIS_D,doCID,doCISD,doFCI
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logical :: dophRPA,dophRPAx,docrRPA,doppRPA
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logical :: doG0F2,doevGF2,doqsGF2,doG0F3,doevGF3
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logical :: doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW
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@ -52,8 +52,6 @@ program QuAcK
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double precision,allocatable :: ERI_MO_aaaa(:,:,:,:)
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double precision,allocatable :: ERI_MO_aabb(:,:,:,:)
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double precision,allocatable :: ERI_MO_bbbb(:,:,:,:)
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double precision,allocatable :: ERI_ERF_AO(:,:,:,:)
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double precision,allocatable :: ERI_ERF_MO(:,:,:,:)
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double precision :: start_QuAcK ,end_QuAcK ,t_QuAcK
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double precision :: start_int ,end_int ,t_int
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@ -235,10 +233,12 @@ program QuAcK
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unrestricted = .true.
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call cpu_time(start_KS)
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write(*,*)
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write(*,*) 'KS module has been disabled for now! Sorry.'
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write(*,*)
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! call eDFT(maxSCF_HF,thresh_HF,n_diis_HF,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,ENuc,nBas,nEl,nC, &
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! nO,nV,nR,nShell,TotAngMomShell,CenterShell,KShell,DShell,ExpShell, &
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! max_ang_mom,min_exponent,max_exponent,S,T,V,Hc,X,ERI_AO,dipole_int_AO,EHF,epsHF,cHF,PHF,Vxc)
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call cpu_time(end_KS)
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t_KS = end_KS - start_KS
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@ -394,60 +394,19 @@ program QuAcK
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end if
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!------------------------------------------------------------------------
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! Compute CIS excitations
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! Configuration interaction module
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!------------------------------------------------------------------------
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if(doCIS) then
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doCI = doCIS .or. doCID .or. doCISD .or. doFCI
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if(doCI) 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_MO_aaaa,ERI_MO_aabb, &
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ERI_MO_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_MO,dipole_int_MO,epsHF)
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end if
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call CI(singlet,triplet,nBas,nC,nO,nV,nR,ERI_MO,F_MO,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 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_MO,F_MO,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_MO,F_MO,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(*,'(A65,1X,F9.3,A8)') 'Total CPU time for CI = ',t_CI,' seconds'
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write(*,*)
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end if
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@ -503,7 +462,7 @@ program QuAcK
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end if
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!------------------------------------------------------------------------
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! Compute cr-RPA excitations
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! Compute crRPA excitations
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!------------------------------------------------------------------------
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if(docrRPA) then
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@ -519,7 +478,7 @@ program QuAcK
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end if
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!------------------------------------------------------------------------
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! Compute pp-RPA excitations
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! Compute ppRPA excitations
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!------------------------------------------------------------------------
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if(doppRPA) then
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@ -999,23 +958,6 @@ program QuAcK
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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_MO,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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!------------------------------------------------------------------------
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! End of QuAcK
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!------------------------------------------------------------------------
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