mirror of https://github.com/pfloos/quack
121 lines
2.9 KiB
Fortran
121 lines
2.9 KiB
Fortran
subroutine RCIS(dotest,singlet,triplet,doCIS_D,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF)
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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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logical,intent(in) :: dotest
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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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integer,intent(in) :: nBas,nC,nO,nV,nR,nS
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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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double precision,intent(in) :: dipole_int(nBas,nBas,ncart)
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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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logical :: dRPA = .false.
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integer :: ispin
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integer :: maxS = 10
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double precision :: lambda
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double precision,allocatable :: A(:,:),Om(:)
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! Hello world
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write(*,*)
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write(*,*)'******************************'
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write(*,*)'* Restricted CIS Calculation *'
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write(*,*)'******************************'
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write(*,*)
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! Adiabatic connection scaling
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lambda = 1d0
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! Memory allocation
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allocate(A(nS,nS),Om(nS))
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! Compute CIS matrix
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if(singlet) then
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ispin = 1
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call phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,eHF,ERI,A)
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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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end if
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call diagonalize_matrix(nS,A,Om)
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call print_excitation_energies('CIS@RHF','singlet',nS,Om)
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call phLR_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,dipole_int,Om,transpose(A),transpose(A))
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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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end if
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! Compute CIS(D) correction
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maxS = min(maxS,nS)
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if(doCIS_D) call CIS_D(ispin,nBas,nC,nO,nV,nR,nS,maxS,eHF,ERI,Om(1:maxS),A(:,1:maxS))
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! Testing zone
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if(dotest) then
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call dump_test_value('R','CIS singlet excitation energy',Om(1))
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end if
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end if
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if(triplet) then
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ispin = 2
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call phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,eHF,ERI,A)
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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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end if
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call diagonalize_matrix(nS,A,Om)
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call print_excitation_energies('CIS@RHF','triplet',nS,Om)
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call phLR_transition_vectors(.false.,nBas,nC,nO,nV,nR,nS,dipole_int,Om,transpose(A),transpose(A))
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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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end if
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! Compute CIS(D) correction
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maxS = min(maxS,nS)
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if(doCIS_D) call CIS_D(ispin,nBas,nC,nO,nV,nR,nS,maxS,eHF,ERI,Om(1:maxS),A(:,1:maxS))
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! Testing zone
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if(dotest) then
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call dump_test_value('R','CIS triplet excitation energy',Om(1))
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end if
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end if
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end subroutine
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