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https://github.com/pfloos/quack
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148 lines
4.6 KiB
Fortran
148 lines
4.6 KiB
Fortran
subroutine phRRPAx(dotest,TDA,doACFDT,exchange_kernel,singlet,triplet,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI,dipole_int,e)
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! Perform random phase approximation calculation with exchange (aka TDHF)
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implicit none
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include 'parameters.h'
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include 'quadrature.h'
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! Input variables
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logical,intent(in) :: dotest
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logical,intent(in) :: TDA
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logical,intent(in) :: doACFDT
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logical,intent(in) :: exchange_kernel
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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) :: ENuc
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double precision,intent(in) :: EHF
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double precision,intent(in) :: e(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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integer :: ispin
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logical :: dRPA
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double precision,allocatable :: Aph(:,:)
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double precision,allocatable :: Bph(:,:)
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double precision,allocatable :: Om(:)
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double precision,allocatable :: XpY(:,:)
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double precision,allocatable :: XmY(:,:)
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double precision :: EcRPA(nspin)
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! Hello world
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write(*,*)
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write(*,*)'***********************************************************'
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write(*,*)'| Random phase approximation calculation with exchange |'
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write(*,*)'***********************************************************'
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write(*,*)
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! TDA
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if(TDA) then
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write(*,*) 'Tamm-Dancoff approximation activated!'
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write(*,*) ' => RPAx + TDA = CIS '
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write(*,*)
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end if
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! Initialization
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dRPA = .false.
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EcRPA(:) = 0d0
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! Memory allocation
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allocate(Om(nS),XpY(nS,nS),XmY(nS,nS),Aph(nS,nS))
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if(.not.TDA) allocate(Bph(nS,nS))
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! Singlet manifold
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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,1d0,e,ERI,Aph)
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if(.not.TDA) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI,Bph)
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call phLR(TDA,nS,Aph,Bph,EcRPA(ispin),Om,XpY,XmY)
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call print_excitation_energies('phRPAx@HF',ispin,nS,Om)
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call phLR_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,dipole_int,Om,XpY,XmY)
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endif
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! Triplet manifold
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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,1d0,e,ERI,Aph)
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if(.not.TDA) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI,Bph)
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call phLR(TDA,nS,Aph,Bph,EcRPA(ispin),Om,XpY,XmY)
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call print_excitation_energies('phRPAx@HF',ispin,nS,Om)
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call phLR_transition_vectors(.false.,nBas,nC,nO,nV,nR,nS,dipole_int,Om,XpY,XmY)
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endif
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if(exchange_kernel) then
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EcRPA(1) = 0.5d0*EcRPA(1)
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EcRPA(2) = 1.5d0*EcRPA(2)
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end if
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write(*,*)
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,'(2X,A50,F20.10,A3)') 'Tr@phRRPAx correlation energy (singlet) = ',EcRPA(1),' au'
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write(*,'(2X,A50,F20.10,A3)') 'Tr@phRRPAx correlation energy (triplet) = ',EcRPA(2),' au'
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write(*,'(2X,A50,F20.10,A3)') 'Tr@phRRPAx correlation energy = ',sum(EcRPA),' au'
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write(*,'(2X,A50,F20.10,A3)') 'Tr@phRRPAx total energy = ',ENuc + EHF + sum(EcRPA),' au'
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)
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! deallocate memory
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deallocate(Om,XpY,XmY,Aph,Bph)
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! Compute the correlation energy via the adiabatic connection
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if(doACFDT) then
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write(*,*) '---------------------------------------------------------'
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write(*,*) 'Adiabatic connection version of phRPAx correlation energy'
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write(*,*) '---------------------------------------------------------'
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write(*,*)
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call phACFDT(exchange_kernel,dRPA,TDA,singlet,triplet,nBas,nC,nO,nV,nR,nS,ERI,e,EcRPA)
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write(*,*)
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,'(2X,A50,F20.10,A3)') 'AC@phRRPAx correlation energy (singlet) = ',EcRPA(1),' au'
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write(*,'(2X,A50,F20.10,A3)') 'AC@phRRPAx correlation energy (triplet) = ',EcRPA(2),' au'
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write(*,'(2X,A50,F20.10,A3)') 'AC@phRRPAx correlation energy = ',sum(EcRPA),' au'
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write(*,'(2X,A50,F20.10,A3)') 'AC@phRRPAx total energy = ',ENuc + EHF + sum(EcRPA),' au'
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)
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end if
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if(dotest) then
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call dump_test_value('R','phRRPAx correlation energy',sum(EcRPA))
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end if
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end subroutine
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