2020-10-01 23:05:23 +02:00
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subroutine CIS(singlet,triplet,doCIS_D,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF)
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2019-03-19 10:13:33 +01:00
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! Perform configuration interaction single calculation`
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implicit none
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include 'parameters.h'
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! Input variables
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2020-10-01 23:05:23 +02:00
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logical,intent(in) :: singlet
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logical,intent(in) :: triplet
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logical,intent(in) :: doCIS_D
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2019-03-19 10:13:33 +01:00
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integer,intent(in) :: nBas,nC,nO,nV,nR,nS
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2020-01-15 22:29:43 +01:00
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double precision,intent(in) :: eHF(nBas)
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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2020-09-28 21:25:25 +02:00
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double precision,intent(in) :: dipole_int(nBas,nBas,ncart)
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2019-03-19 10:13:33 +01:00
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! Local variables
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logical :: dump_matrix = .false.
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logical :: dump_trans = .false.
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integer :: ispin
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2020-10-01 23:05:23 +02:00
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integer :: maxS = 10
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2020-01-08 10:17:19 +01:00
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double precision :: lambda
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2019-03-19 10:13:33 +01:00
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double precision,allocatable :: A(:,:),Omega(:)
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! Hello world
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write(*,*)
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write(*,*)'************************************************'
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write(*,*)'| Configuration Interaction Singles |'
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write(*,*)'************************************************'
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write(*,*)
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2020-01-08 10:17:19 +01:00
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! Adiabatic connection scaling
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lambda = 1d0
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2019-03-19 10:13:33 +01:00
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! Memory allocation
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allocate(A(nS,nS),Omega(nS))
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! Compute CIS matrix
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2020-10-01 23:05:23 +02:00
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if(singlet) then
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2019-03-19 10:13:33 +01:00
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ispin = 1
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2020-01-15 22:29:43 +01:00
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call linear_response_A_matrix(ispin,.false.,nBas,nC,nO,nV,nR,nS,lambda,eHF,ERI,A)
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2019-03-19 10:13:33 +01:00
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if(dump_matrix) then
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print*,'CIS matrix (singlet state)'
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call matout(nS,nS,A)
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write(*,*)
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endif
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call diagonalize_matrix(nS,A,Omega)
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2020-04-26 16:07:45 +02:00
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call print_excitation('CIS ',ispin,nS,Omega)
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2020-10-03 22:16:38 +02:00
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call print_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,dipole_int,Omega,transpose(A),transpose(A))
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2019-03-19 10:13:33 +01:00
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if(dump_trans) then
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print*,'Singlet CIS transition vectors'
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call matout(nS,nS,A)
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write(*,*)
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endif
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2020-10-01 23:05:23 +02:00
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! Compute CIS(D) correction
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maxS = min(maxS,nS)
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if(doCIS_D) call D_correction(ispin,nBas,nC,nO,nV,nR,nS,maxS,eHF,ERI,Omega(1:maxS),A(:,1:maxS))
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2019-03-19 10:13:33 +01:00
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endif
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2020-10-01 23:05:23 +02:00
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if(triplet) then
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2019-03-19 10:13:33 +01:00
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ispin = 2
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2020-01-15 22:29:43 +01:00
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call linear_response_A_matrix(ispin,.false.,nBas,nC,nO,nV,nR,nS,lambda,eHF,ERI,A)
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2019-03-19 10:13:33 +01:00
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if(dump_matrix) then
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print*,'CIS matrix (triplet state)'
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call matout(nS,nS,A)
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write(*,*)
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endif
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call diagonalize_matrix(nS,A,Omega)
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2020-04-26 16:07:45 +02:00
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call print_excitation('CIS ',ispin,nS,Omega)
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2020-10-03 22:16:38 +02:00
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call print_transition_vectors(.false.,nBas,nC,nO,nV,nR,nS,dipole_int,Omega,transpose(A),transpose(A))
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2019-03-19 10:13:33 +01:00
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if(dump_trans) then
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print*,'Triplet CIS transition vectors'
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call matout(nS,nS,A)
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write(*,*)
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endif
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2020-10-01 23:05:23 +02:00
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! Compute CIS(D) correction
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maxS = min(maxS,nS)
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if(doCIS_D) call D_correction(ispin,nBas,nC,nO,nV,nR,nS,maxS,eHF,ERI,Omega(1:maxS),A(:,1:maxS))
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2019-03-19 10:13:33 +01:00
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endif
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end subroutine CIS
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