mirror of
https://github.com/pfloos/quack
synced 2025-04-19 06:50:20 +02:00
385 lines
11 KiB
Fortran
385 lines
11 KiB
Fortran
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! ---
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subroutine qsRGTeh(dotest, maxSCF, thresh, max_diis, doACFDT, exchange_kernel, doXBS, dophBSE, &
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dophBSE2, TDA_T, TDA, dBSE, dTDA, singlet, triplet, eta, regularize, nNuc, &
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ZNuc, rNuc, ENuc, nBas, nOrb, nC, nO, nV, nR, nS, ERHF, S, X, T, V, &
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Hc, ERI_AO, ERI_MO, dipole_int_AO, dipole_int_MO, PHF, cHF, eHF)
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! Perform a quasiparticle self-consistent GTeh 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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integer,intent(in) :: maxSCF
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integer,intent(in) :: max_diis
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double precision,intent(in) :: thresh
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logical,intent(in) :: doACFDT
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logical,intent(in) :: exchange_kernel
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logical,intent(in) :: doXBS
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logical,intent(in) :: dophBSE
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logical,intent(in) :: dophBSE2
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logical,intent(in) :: TDA_T
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logical,intent(in) :: TDA
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logical,intent(in) :: dBSE
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logical,intent(in) :: dTDA
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logical,intent(in) :: singlet
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logical,intent(in) :: triplet
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double precision,intent(in) :: eta
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logical,intent(in) :: regularize
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integer,intent(in) :: nNuc
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double precision,intent(in) :: ZNuc(nNuc)
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double precision,intent(in) :: rNuc(nNuc,ncart)
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double precision,intent(in) :: ENuc
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integer,intent(in) :: nBas, nOrb
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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) :: ERHF
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double precision,intent(in) :: eHF(nOrb)
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double precision,intent(in) :: cHF(nBas,nOrb)
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double precision,intent(in) :: PHF(nBas,nBas)
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double precision,intent(in) :: S(nBas,nBas)
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double precision,intent(in) :: T(nBas,nBas)
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double precision,intent(in) :: V(nBas,nBas)
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double precision,intent(in) :: Hc(nBas,nBas)
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double precision,intent(in) :: X(nBas,nOrb)
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double precision,intent(in) :: ERI_AO(nBas,nBas,nBas,nBas)
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double precision,intent(inout):: ERI_MO(nOrb,nOrb,nOrb,nOrb)
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double precision,intent(in) :: dipole_int_AO(nBas,nBas,ncart)
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double precision,intent(in) :: dipole_int_MO(nOrb,nOrb,ncart)
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! Local variables
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logical :: dRPA = .false.
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integer :: nSCF
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integer :: nBas_Sq
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integer :: ispin
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integer :: n_diis
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double precision :: ET
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double precision :: EV
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double precision :: EJ
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double precision :: Ex
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double precision :: EqsGT
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double precision :: EcRPA
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double precision :: EcBSE(nspin)
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double precision :: EcAC(nspin)
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double precision :: EcGM
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double precision :: Conv
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double precision :: rcond
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double precision,external :: trace_matrix
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double precision :: dipole(ncart)
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logical :: print_T = .true.
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double precision,allocatable :: err_diis(:,:)
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double precision,allocatable :: F_diis(:,:)
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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,allocatable :: rhoL(:,:,:)
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double precision,allocatable :: rhoR(:,:,:)
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double precision,allocatable :: c(:,:)
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double precision,allocatable :: cp(:,:)
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double precision,allocatable :: eGT(:)
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double precision,allocatable :: eOld(:)
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double precision,allocatable :: P(:,:)
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double precision,allocatable :: F(:,:)
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double precision,allocatable :: Fp(:,:)
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double precision,allocatable :: J(:,:)
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double precision,allocatable :: K(:,:)
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double precision,allocatable :: Sig(:,:)
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double precision,allocatable :: Sigp(:,:)
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double precision,allocatable :: Z(:)
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double precision,allocatable :: err(:,:)
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! Hello world
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write(*,*)
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write(*,*)'*********************************'
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write(*,*)'* Restricted qsGTeh Calculation *'
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write(*,*)'*********************************'
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write(*,*)
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! Warning
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write(*,*) '!! ERIs in MO basis will be overwritten in qsGTeh !!'
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write(*,*)
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! Stuff
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nBas_Sq = nBas*nBas
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! TDA for T
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if(TDA_T) then
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write(*,*) 'Tamm-Dancoff approximation for eh T-matrix!'
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write(*,*)
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end if
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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(*,*)
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end if
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! Memory allocation
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allocate(Aph(nS,nS), Bph(nS,nS), Om(nS), XpY(nS,nS), XmY(nS,nS))
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allocate(eGT(nOrb))
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allocate(eOld(nOrb))
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allocate(Z(nOrb))
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allocate(c(nBas,nOrb))
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allocate(cp(nOrb,nOrb))
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allocate(Fp(nOrb,nOrb))
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allocate(Sig(nOrb,nOrb))
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allocate(P(nBas,nBas))
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allocate(F(nBas,nBas))
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allocate(J(nBas,nBas))
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allocate(K(nBas,nBas))
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allocate(Sigp(nBas,nBas))
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allocate(err(nBas,nBas))
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allocate(err_diis(nBas_Sq,max_diis), F_diis(nBas_Sq,max_diis))
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allocate(rhoL(nOrb,nOrb,nS), rhoR(nOrb,nOrb,nS))
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! Initialization
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nSCF = -1
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n_diis = 0
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ispin = 2
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Conv = 1d0
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P(:,:) = PHF(:,:)
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eGT(:) = eHF(:)
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eOld(:) = eHF(:)
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c(:,:) = cHF(:,:)
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F_diis(:,:) = 0d0
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err_diis(:,:) = 0d0
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rcond = 0d0
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!------------------------------------------------------------------------
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! Main loop
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!------------------------------------------------------------------------
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do while(Conv > thresh .and. nSCF <= maxSCF)
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! Increment
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nSCF = nSCF + 1
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! Buid Hartree matrix
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call Hartree_matrix_AO_basis(nBas,P,ERI_AO,J)
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! Compute exchange part of the self-energy
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call exchange_matrix_AO_basis(nBas,P,ERI_AO,K)
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! AO to MO transformation of two-electron integrals
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call AOtoMO_ERI_RHF(nBas, nOrb, c, ERI_AO, ERI_MO)
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! Compute linear response
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call phLR_A(ispin,dRPA,nOrb,nC,nO,nV,nR,nS,1d0,eGT,ERI_MO,Aph)
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if(.not.TDA_T) call phLR_B(ispin,dRPA,nOrb,nC,nO,nV,nR,nS,1d0,ERI_MO,Bph)
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call phLR(TDA_T,nS,Aph,Bph,EcRPA,Om,XpY,XmY)
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if(print_T) call print_excitation_energies('phRPA@RHF','triplet',nS,Om)
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! Compute correlation part of the self-energy
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call GTeh_excitation_density(nOrb,nC,nO,nR,nS,ERI_MO,XpY,XmY,rhoL,rhoR)
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if(regularize) call GTeh_regularization(nOrb,nC,nO,nV,nR,nS,eGT,Om,rhoL,rhoR)
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call GTeh_self_energy(eta,nOrb,nC,nO,nV,nR,nS,eGT,Om,rhoL,rhoR,EcGM,Sig,Z)
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! Make correlation self-energy Hermitian and transform it back to AO basis
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Sig = 0.5d0*(Sig + transpose(Sig))
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call MOtoAO(nBas, nOrb, S, c, Sig, Sigp)
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! Solve the quasi-particle equation
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F(:,:) = Hc(:,:) + J(:,:) + 0.5d0*K(:,:) + Sigp(:,:)
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if(nBas .ne. nOrb) then
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call AOtoMO(nBas, nOrb, c(1,1), F(1,1), Fp(1,1))
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call MOtoAO(nBas, nOrb, S(1,1), c(1,1), Fp(1,1), F(1,1))
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endif
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! Compute commutator and convergence criteria
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err = matmul(F,matmul(P,S)) - matmul(matmul(S,P),F)
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! DIIS extrapolation
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if(max_diis > 1) then
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n_diis = min(n_diis+1,max_diis)
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call DIIS_extrapolation(rcond,nBas_Sq,nBas_Sq,n_diis,err_diis,F_diis,err,F)
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end if
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! Diagonalize Hamiltonian in AO basis
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if(nBas .eq. nOrb) then
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Fp = matmul(transpose(X), matmul(F, X))
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cp(:,:) = Fp(:,:)
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call diagonalize_matrix(nOrb, cp, eGT)
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c = matmul(X, cp)
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else
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Fp = matmul(transpose(c), matmul(F, c))
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cp(:,:) = Fp(:,:)
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call diagonalize_matrix(nOrb, cp, eGT)
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c = matmul(c, cp)
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endif
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! Compute new density matrix in the AO basis
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P(:,:) = 2d0*matmul(c(:,1:nO),transpose(c(:,1:nO)))
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! Save quasiparticles energy for next cycle
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Conv = maxval(abs(err))
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eOld(:) = eGT(:)
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!------------------------------------------------------------------------
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! Compute total energy
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!------------------------------------------------------------------------
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! Kinetic energy
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ET = trace_matrix(nBas,matmul(P,T))
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! Potential energy
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EV = trace_matrix(nBas,matmul(P,V))
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! Hartree energy
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EJ = 0.5d0*trace_matrix(nBas,matmul(P,J))
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! Exchange energy
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Ex = 0.25d0*trace_matrix(nBas,matmul(P,K))
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! Total energy
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EqsGT = ET + EV + EJ + Ex
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! Print results
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call dipole_moment(nBas,P,nNuc,ZNuc,rNuc,dipole_int_AO,dipole)
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call print_qsRGTeh(nBas, nOrb, nO, nSCF, Conv, thresh, eHF, eGT, c, Sig, &
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Z, ENuc, ET, EV, EJ, Ex, EcGM, EcRPA, EqsGT, dipole)
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end do
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!------------------------------------------------------------------------
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! End main loop
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!------------------------------------------------------------------------
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! Did it actually converge?
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if(nSCF == maxSCF+1) then
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write(*,*)
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write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!'
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write(*,*)' Convergence failed '
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write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!'
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write(*,*)
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deallocate(c, cp, P, F, Fp, J, K, Sig, Sigp, Z, Om, XpY, XmY, rhoL, rhoR, err, err_diis, F_diis)
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stop
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end if
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! Deallocate memory
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deallocate(c, cp, P, F, Fp, J, K, Sig, Sigp, Z, Om, XpY, XmY, rhoL, rhoR, err, err_diis, F_diis)
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! Perform BSE calculation
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! if(BSE) then
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! call Bethe_Salpeter(BSE2,TDA_T,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,dipole_int_MO, &
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! eGT,eGT,EcBSE)
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! if(exchange_kernel) then
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! EcBSE(1) = 0.5d0*EcBSE(1)
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! EcBSE(2) = 1.5d0*EcBSE(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)') 'Tr@BSE@qsGW correlation energy (singlet) =',EcBSE(1)
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! write(*,'(2X,A50,F20.10)') 'Tr@BSE@qsGW correlation energy (triplet) =',EcBSE(2)
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! write(*,'(2X,A50,F20.10)') 'Tr@BSE@qsGW correlation energy =',EcBSE(1) + EcBSE(2)
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! write(*,'(2X,A50,F20.10)') 'Tr@BSE@qsGW total energy =',ENuc + EqsGW + EcBSE(1) + EcBSE(2)
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! write(*,*)'-------------------------------------------------------------------------------'
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! write(*,*)
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! Compute the BSE 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 BSE correlation energy'
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! write(*,*) '------------------------------------------------------'
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! write(*,*)
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! if(doXBS) then
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! write(*,*) '*** scaled screening version (XBS) ***'
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! write(*,*)
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! end if
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! call ACFDT(exchange_kernel,doXBS,.true.,TDA_T,TDA,BSE,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,eGW,eGW,EcAC)
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! write(*,*)
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! write(*,*)'-------------------------------------------------------------------------------'
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! write(*,'(2X,A50,F20.10)') 'AC@BSE@qsGW correlation energy (singlet) =',EcAC(1)
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! write(*,'(2X,A50,F20.10)') 'AC@BSE@qsGW correlation energy (triplet) =',EcAC(2)
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! write(*,'(2X,A50,F20.10)') 'AC@BSE@qsGW correlation energy =',EcAC(1) + EcAC(2)
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! write(*,'(2X,A50,F20.10)') 'AC@BSE@qsGW total energy =',ENuc + EqsGW + EcAC(1) + EcAC(2)
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! write(*,*)'-------------------------------------------------------------------------------'
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! write(*,*)
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! end if
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! end if
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! Testing zone
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if(dotest) then
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call dump_test_value('R','qsGTeh correlation energy',EcRPA)
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call dump_test_value('R','qsGTeh HOMO energy',eGT(nO))
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call dump_test_value('R','qsGTeh LUMO energy',eGT(nO+1))
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end if
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end subroutine
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