mirror of https://github.com/pfloos/quack
160 lines
5.2 KiB
Fortran
160 lines
5.2 KiB
Fortran
subroutine ppRRPA(dotest,TDA,doACFDT,singlet,triplet,nBas,nC,nO,nV,nR,ENuc,ERHF,ERI,dipole_int,eHF)
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! Perform ppRPA 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) :: TDA
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logical,intent(in) :: doACFDT
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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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double precision,intent(in) :: ENuc
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double precision,intent(in) :: ERHF
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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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integer :: ispin
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integer :: nOO
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integer :: nVV
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double precision,allocatable :: Bpp(:,:)
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double precision,allocatable :: Cpp(:,:)
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double precision,allocatable :: Dpp(:,:)
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double precision,allocatable :: Om1(:)
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double precision,allocatable :: X1(:,:)
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double precision,allocatable :: Y1(:,:)
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double precision,allocatable :: Om2(:)
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double precision,allocatable :: X2(:,:)
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double precision,allocatable :: Y2(:,:)
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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(*,*)'* Restricted pp-RPA Calculation *'
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write(*,*)'*********************************'
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write(*,*)
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! Initialization
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EcRPA(:) = 0d0
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! Singlet manifold
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if(singlet) then
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write(*,*) '****************'
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write(*,*) '*** Singlets ***'
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write(*,*) '****************'
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write(*,*)
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ispin = 1
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nOO = nO*(nO+1)/2
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nVV = nV*(nV+1)/2
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allocate(Om1(nVV),X1(nVV,nVV),Y1(nOO,nVV),Om2(nOO),X2(nVV,nOO),Y2(nOO,nOO), &
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Bpp(nVV,nOO),Cpp(nVV,nVV),Dpp(nOO,nOO))
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if(.not.TDA) call ppLR_B(ispin,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,Bpp)
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call ppLR_C(ispin,nBas,nC,nO,nV,nR,nVV,1d0,eHF,ERI,Cpp)
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call ppLR_D(ispin,nBas,nC,nO,nV,nR,nOO,1d0,eHF,ERI,Dpp)
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call ppLR(TDA,nOO,nVV,Bpp,Cpp,Dpp,Om1,X1,Y1,Om2,X2,Y2,EcRPA(ispin))
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! call print_transition_vectors_pp(.true.,nBas,nC,nO,nV,nR,nOO,nVV,dipole_int,Om1,X1,Y1,Om2,X2,Y2)
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call print_excitation_energies('ppRPA@RHF','2p (singlet)',nVV,Om1)
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call print_excitation_energies('ppRPA@RHF','2h (singlet)',nOO,Om2)
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deallocate(Om1,X1,Y1,Om2,X2,Y2,Bpp,Cpp,Dpp)
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endif
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! Triplet manifold
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if(triplet) then
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write(*,*) '****************'
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write(*,*) '*** Triplets ***'
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write(*,*) '****************'
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write(*,*)
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ispin = 2
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nOO = nO*(nO-1)/2
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nVV = nV*(nV-1)/2
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allocate(Om1(nVV),X1(nVV,nVV),Y1(nOO,nVV),Om2(nOO),X2(nVV,nOO),Y2(nOO,nOO), &
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Bpp(nVV,nOO),Cpp(nVV,nVV),Dpp(nOO,nOO))
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if(.not.TDA) call ppLR_B(ispin,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,Bpp)
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call ppLR_C(ispin,nBas,nC,nO,nV,nR,nVV,1d0,eHF,ERI,Cpp)
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call ppLR_D(ispin,nBas,nC,nO,nV,nR,nOO,1d0,eHF,ERI,Dpp)
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call ppLR(TDA,nOO,nVV,Bpp,Cpp,Dpp,Om1,X1,Y1,Om2,X2,Y2,EcRPA(ispin))
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! call print_transition_vectors_pp(.false.,nBas,nC,nO,nV,nR,nOO,nVV,dipole_int,Om1,X1,Y1,Om2,X2,Y2)
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call print_excitation_energies('ppRPA@RHF','2p (triplet)',nVV,Om1)
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call print_excitation_energies('ppRPA@RHF','2h (triplet)',nOO,Om2)
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deallocate(Om1,X1,Y1,Om2,X2,Y2,Bpp,Cpp,Dpp)
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endif
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EcRPA(2) = 3d0*EcRPA(2)
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write(*,*)
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,'(2X,A50,F20.10,A3)') 'Tr@ppRPA@RHF correlation energy (singlet) = ',EcRPA(1),'au'
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write(*,'(2X,A50,F20.10,A3)') 'Tr@ppRPA@RHF correlation energy (triplet) = ',EcRPA(2),'au'
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write(*,'(2X,A50,F20.10,A3)') 'Tr@ppRPA@RHF correlation energy = ',sum(EcRPA),'au'
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write(*,'(2X,A50,F20.10,A3)') 'Tr@ppRPA@RHF total energy = ',ENuc + ERHF + sum(EcRPA),'au'
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)
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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 ppRPA correlation energy'
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write(*,*) '--------------------------------------------------------'
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write(*,*)
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call ppACFDT(TDA,singlet,triplet,nBas,nC,nO,nV,nR,ERI,eHF,EcRPA)
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write(*,*)
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,'(2X,A50,F20.10,A3)') 'AC@ppRPA@RHF correlation energy (singlet) = ',EcRPA(1),' au'
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write(*,'(2X,A50,F20.10,A3)') 'AC@ppRPA@RHF correlation energy (triplet) = ',EcRPA(2),' au'
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write(*,'(2X,A50,F20.10,A3)') 'AC@ppRPA@RHF correlation energy = ',EcRPA(1) + EcRPA(2),' au'
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write(*,'(2X,A50,F20.10,A3)') 'AC@ppRPA@RHF total energy = ',ENuc + ERHF + EcRPA(1) + EcRPA(2),' 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','ppRPA correlation energy',sum(EcRPA))
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end if
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end subroutine
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