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https://github.com/pfloos/quack
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pp-RPA
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@ -2,4 +2,4 @@
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2 2 2 0 0
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# Znuc x y z
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Li 0. 0. 0.
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H 0. 0. 3.9
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H 0. 0. 3.015
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@ -7,7 +7,7 @@ program QuAcK
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logical :: doRHF,doUHF,doMOM
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logical :: doMP2,doMP3,doMP2F12
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logical :: doCCD,doCCSD,doCCSDT
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logical :: doCIS,doTDHF,doADC
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logical :: doCIS,doTDHF,doppRPA,doADC
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logical :: doGF2,doGF3
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logical :: doG0W0,doevGW,doqsGW
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logical :: doMCMP2,doMinMCMP2
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@ -43,6 +43,7 @@ program QuAcK
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double precision :: start_CCSD ,end_CCSD ,t_CCSD
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double precision :: start_CIS ,end_CIS ,t_CIS
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double precision :: start_TDHF ,end_TDHF ,t_TDHF
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double precision :: start_ppRPA ,end_ppRPA ,t_ppRPA
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double precision :: start_ADC ,end_ADC ,t_ADC
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double precision :: start_GF2 ,end_GF2 ,t_GF2
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double precision :: start_GF3 ,end_GF3 ,t_GF3
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@ -104,7 +105,7 @@ program QuAcK
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call read_methods(doRHF,doUHF,doMOM, &
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doMP2,doMP3,doMP2F12, &
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doCCD,doCCSD,doCCSDT, &
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doCIS,doTDHF,doADC, &
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doCIS,doTDHF,doppRPA,doADC, &
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doGF2,doGF3, &
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doG0W0,doevGW,doqsGW, &
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doMCMP2)
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@ -400,6 +401,22 @@ program QuAcK
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end if
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!------------------------------------------------------------------------
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! Compute pp-RPA excitations
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!------------------------------------------------------------------------
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if(doppRPA) then
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call cpu_time(start_ppRPA)
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call ppRPA(singlet_manifold,triplet_manifold,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO_basis,eHF)
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call cpu_time(end_ppRPA)
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t_ppRPA = end_ppRPA - start_ppRPA
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for pp-RPA = ',t_ppRPA,' seconds'
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write(*,*)
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end if
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!------------------------------------------------------------------------
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! Compute ADC excitations
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!------------------------------------------------------------------------
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@ -70,12 +70,6 @@ subroutine TDHF(singlet_manifold,triplet_manifold,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,
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EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin))
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call print_excitation('TDHF ',ispin,nS,Omega(:,ispin))
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call linear_response_ph(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,e,ERI,rho, &
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EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin))
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call print_excitation('p-h TDHF ',ispin,nS,Omega(:,ispin))
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call linear_response_pp(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,e,ERI,rho)
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endif
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! Triplet manifold
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@ -1,4 +1,4 @@
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subroutine linear_response_pp(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,e,ERI,rho)
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subroutine linear_response_pp(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,e,ERI,rho,Ec_ppRPA)
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! Compute the p-p channel of the linear response
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@ -25,10 +25,11 @@ subroutine linear_response_pp(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,e,ERI,rho)
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double precision,allocatable :: D(:,:)
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double precision,allocatable :: M(:,:)
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double precision,allocatable :: w(:)
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double precision :: Ec_ppRPA
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! Output variables
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double precision,intent(out) :: Ec_ppRPA
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! Useful quantities
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nOO = nO*nO
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@ -60,11 +61,11 @@ subroutine linear_response_pp(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,e,ERI,rho)
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! Off-diagonal blocks
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M(1:nOO,nOO+1:nOO+nVV) = +transpose(B(1:nVV,1:nOO))
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M(nOO+1:nOO+nVV,1:nOO) = - B(1:nVV,1:nOO)
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M( 1:nVV ,nVV+1:nOO+nVV) = - B(1:nVV,1:nOO)
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M(nVV+1:nOO+nVV, 1:nVV) = + transpose(B(1:nVV,1:nOO))
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print*, 'pp-RPA matrix'
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call matout(nOO+nVV,nOO+nVV,M(:,:))
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! print*, 'pp-RPA matrix'
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! call matout(nOO+nVV,nOO+nVV,M(:,:))
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! Diagonalize the p-h matrix
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@ -78,11 +79,11 @@ subroutine linear_response_pp(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,e,ERI,rho)
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! call matout(nS,nS,XpY)
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print*,'pp-RPA excitation energies'
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call matout(2*nS,1,w)
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call matout(nOO+nVV,1,w)
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! Compute the RPA correlation energy
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Ec_ppRPA = 0.5d0*(sum(abs(w)) - trace_matrix(nVV,C) - trace_matrix(nOO,D))
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Ec_ppRPA = 0.5d0*(sum(abs(w(:))) - trace_matrix(nVV,C(:,:)) - trace_matrix(nOO,D(:,:)))
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print*,'Ec(pp-RPA) = ',Ec_ppRPA
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96
src/QuAcK/ppRPA.f90
Normal file
96
src/QuAcK/ppRPA.f90
Normal file
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@ -0,0 +1,96 @@
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subroutine ppRPA(singlet_manifold,triplet_manifold,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,e)
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! Perform pp-RPA 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) :: singlet_manifold
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logical,intent(in) :: triplet_manifold
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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) :: ERHF
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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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! Local variables
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logical :: dRPA
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logical :: TDA
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logical :: BSE
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integer :: ispin
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double precision,allocatable :: Omega(:,:)
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double precision,allocatable :: XpY(:,:,:)
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double precision :: rho
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double precision :: Ec_ppRPA(nspin)
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! Hello world
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write(*,*)
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write(*,*)'************************************************'
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write(*,*)'| Time-dependent Hartree-Fock calculation |'
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write(*,*)'************************************************'
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write(*,*)
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! Initialization
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Ec_ppRPA(:) = 0d0
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! Switch on exchange for TDHF
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dRPA = .false.
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! Switch off Tamm-Dancoff approximation for TDHF
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TDA = .false.
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! Switch off Bethe-Salpeter equation for TDHF
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BSE = .false.
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! Memory allocation
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allocate(Omega(nS,nspin),XpY(nS,nS,nspin))
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! Singlet manifold
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if(singlet_manifold) then
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ispin = 1
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call linear_response_pp(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,e,ERI,rho, &
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Ec_ppRPA)
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! call print_excitation('pp-RPA ',ispin,nS,Omega(:,ispin))
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endif
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! Triplet manifold
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if(triplet_manifold) then
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ispin = 2
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call linear_response_pp(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,e,ERI,rho, &
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Ec_ppRPA)
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! call print_excitation('pp-RPA ',ispin,nS,Omega(:,ispin))
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endif
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write(*,*)
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,'(2X,A40,F15.6)') 'pp-RPA correlation energy (singlet) =',Ec_ppRPA(1)
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write(*,'(2X,A40,F15.6)') 'pp-RPA correlation energy (triplet) =',Ec_ppRPA(2)
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write(*,'(2X,A40,F15.6)') 'pp-RPA correlation energy =',Ec_ppRPA(1) + Ec_ppRPA(2)
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write(*,'(2X,A40,F15.6)') 'pp-RPA total energy =',ENuc + ERHF + Ec_ppRPA(1) + Ec_ppRPA(2)
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)
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end subroutine ppRPA
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