mirror of https://github.com/pfloos/quack
428 lines
14 KiB
Fortran
428 lines
14 KiB
Fortran
subroutine qsUGTpp(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE, &
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TDA_T,TDA,dBSE,dTDA,spin_conserved,spin_flip,&
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eta,regularize,nBas,nC,nO,nV,nR,nS,nNuc,ZNuc,rNuc,ENuc,EUHF,S,X,T,V,Hc,ERI_AO,ERI_aaaa,&
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ERI_aabb,ERI_bbbb,dipole_int_AO,dipole_int_aa,dipole_int_bb,PHF,cHF,eHF)
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! Perform a quasiparticle self-consistent GT 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) :: BSE
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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) :: spin_conserved
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logical,intent(in) :: spin_flip
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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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integer,intent(in) :: nBas
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integer,intent(in) :: nC(nspin)
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integer,intent(in) :: nO(nspin)
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integer,intent(in) :: nV(nspin)
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integer,intent(in) :: nR(nspin)
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integer,intent(in) :: nS(nspin)
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double precision,intent(in) :: ENuc
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double precision,intent(in) :: EUHF
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double precision,intent(in) :: eHF(nBas,nspin)
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double precision,intent(in) :: cHF(nBas,nBas,nspin)
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double precision,intent(in) :: PHF(nBas,nBas,nspin)
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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,nBas)
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double precision,intent(in) :: ERI_AO(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: ERI_aaaa(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: ERI_aabb(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: ERI_bbbb(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: dipole_int_AO(nBas,nBas,ncart)
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double precision,intent(in) :: dipole_int_aa(nBas,nBas,ncart)
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double precision,intent(in) :: dipole_int_bb(nBas,nBas,ncart)
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! Local variables
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integer :: nSCF
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integer :: nBasSq
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double precision :: dipole(ncart)
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integer :: n_diis
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double precision :: rcond(nspin)
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double precision,external :: trace_matrix
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double precision :: Conv
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double precision :: ET(nspin)
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double precision :: EV(nspin)
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double precision :: EJ(nsp)
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double precision :: Ex(nspin)
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double precision :: EqsGT
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integer :: ispin,is
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integer :: iblock
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integer :: nH_sc,nH_sf,nHaa,nHab,nHbb
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integer :: nP_sc,nP_sf,nPaa,nPab,nPbb
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double precision :: EcRPA(nspin),Ecaa,Ecbb
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double precision :: EcBSE(nspin)
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double precision :: EcAC(nspin)
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double precision :: EcGM(nspin)
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double precision,allocatable :: Om1ab(:),Om1aa(:),Om1bb(:)
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double precision,allocatable :: X1ab(:,:),X1aa(:,:),X1bb(:,:)
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double precision,allocatable :: Y1ab(:,:),Y1aa(:,:),Y1bb(:,:)
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double precision,allocatable :: rho1ab(:,:,:),rho1aa(:,:,:),rho1bb(:,:,:)
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double precision,allocatable :: Om2ab(:),Om2aa(:),Om2bb(:)
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double precision,allocatable :: X2ab(:,:),X2aa(:,:),X2bb(:,:)
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double precision,allocatable :: Y2ab(:,:),Y2aa(:,:),Y2bb(:,:)
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double precision,allocatable :: rho2ab(:,:,:),rho2aa(:,:,:),rho2bb(:,:,:)
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double precision,allocatable :: c(:,:,:)
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double precision,allocatable :: cp(:,:,:)
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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 :: SigT(:,:,:)
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double precision,allocatable :: SigTp(:,:,:)
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double precision,allocatable :: Z(:,:)
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double precision,allocatable :: eGT(:,:)
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double precision,allocatable :: eOld(:,:)
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double precision,allocatable :: error_diis(:,:,:)
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double precision,allocatable :: e_diis(:,:,:)
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double precision,allocatable :: F_diis(:,:,:)
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double precision,allocatable :: error(:,:,:)
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! Hello world
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write(*,*)
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write(*,*)'***********************************'
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write(*,*)'* Unrestricted evGTpp Calculation *'
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write(*,*)'***********************************'
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write(*,*)
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! Dimensions of the pp-URPA linear reponse matrices
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nPaa = nV(1)*(nV(1)-1)/2
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nPbb = nV(2)*(nV(2)-1)/2
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nHaa = nO(1)*(nO(1)-1)/2;
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nHbb = nO(2)*(nO(2)-1)/2;
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nPab = nV(1)*nV(2)
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nHab = nO(1)*nO(2)
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nP_sc = nPab
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nH_sc = nHab
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nP_sf = nPaa + nPbb
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nH_sf = nHaa + nHbb
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nBasSq = nBas*nBas
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! Memory allocation
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allocate(SigT(nBas,nbas,nspin),SigTp(nBas,nbas,nspin), &
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Z(nBas,nspin),eGT(nBas,nspin),eOld(nBas,nspin), &
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error_diis(nBas,max_diis,nspin),e_diis(nBasSq,max_diis,nspin), &
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F_diis(nBasSq,max_diis,nspin),error(nBas,nBas,nspin),&
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c(nBas,nBas,nspin),cp(nBas,nBas,nspin),P(nBas,nBas,nspin),F(nBas,nBas,nspin), &
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Fp(nBas,nBas,nspin),J(nBas,nBas,nspin),K(nBas,nBas,nspin))
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allocate(Om1ab(nPab),X1ab(nPab,nPab),Y1ab(nHab,nPab), &
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Om2ab(nHab),X2ab(nPab,nHab),Y2ab(nHab,nHab), &
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rho1ab(nBas,nBas,nPab),rho2ab(nBas,nBas,nHab), &
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Om1aa(nPaa),X1aa(nPaa,nPaa),Y1aa(nHaa,nPaa), &
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Om2aa(nHaa),X2aa(nPaa,nHaa),Y2aa(nHaa,nHaa), &
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rho1aa(nBas,nBas,nPaa),rho2aa(nBas,nBas,nHaa), &
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Om1bb(nPbb),X1bb(nPbb,nPbb),Y1bb(nHbb,nPbb), &
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Om2bb(nPbb),X2bb(nPbb,nPbb),Y2bb(nHbb,nPbb), &
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rho1bb(nBas,nBas,nPbb),rho2bb(nBas,nBas,nHbb))
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!Initialization
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nSCF = -1
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n_diis = 0
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Conv = 1d0
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P(:,:,:) = PHF(:,:,:)
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e_diis(:,:,:) = 0d0
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error_diis(:,:,:) = 0d0
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eGT(:,:) = eHF(:,:)
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eOld(:,:) = eHF(:,:)
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c(:,:,:) = cHF(:,:,:)
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Z(:,:) = 1d0
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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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do ispin=1,nspin
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call Hartree_matrix_AO_basis(nBas,P(:,:,ispin),ERI_AO(:,:,:,:), &
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J(:,:,ispin))
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end do
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! Compute exchange part of the self-energy
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do ispin=1,nspin
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call exchange_matrix_AO_basis(nBas,P(:,:,ispin),ERI_AO(:,:,:,:), &
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K(:,:,ispin))
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end do
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! AO to MO transformation of two-electron integrals
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! 4-index transform for (aa|aa) block
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call AOtoMO_ERI_UHF(1,1,nBas,c,ERI_AO,ERI_aaaa)
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! 4-index transform for (aa|bb) block
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call AOtoMO_ERI_UHF(1,2,nBas,c,ERI_AO,ERI_aabb)
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! 4-index transform for (bb|bb) block
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call AOtoMO_ERI_UHF(2,2,nBas,c,ERI_AO,ERI_bbbb)
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!----------------------------------------------
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! alpha-beta block
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!----------------------------------------------
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ispin = 1
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iblock = 3
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! iblock = 1
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! Compute linear response
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call ppULR(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb,nPab,nHaa,nHab,nHbb,nHab,1d0,eGT,ERI_aaaa, &
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ERI_aabb,ERI_bbbb,Om1ab,X1ab,Y1ab,Om2ab,X2ab,Y2ab,EcRPA(ispin))
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! EcRPA(ispin) = 1d0*EcRPA(ispin)
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!----------------------------------------------
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! alpha-alpha block
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!----------------------------------------------
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ispin = 2
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iblock = 4
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! Compute linear response
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call ppULR(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb,nPaa,nHaa,nHab,nHbb,nHaa,1d0,eGT,ERI_aaaa, &
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ERI_aabb,ERI_bbbb,Om1aa,X1aa,Y1aa,Om2aa,X2aa,Y2aa,EcRPA(ispin))
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Ecaa = EcRPA(2)
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!----------------------------------------------
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! beta-beta block
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!----------------------------------------------
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ispin = 2
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iblock = 7
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! Compute linear response
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call ppULR(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb,nPbb,nHaa,nHab,nHbb,nHbb,1d0,eGT,ERI_aaaa, &
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ERI_aabb,ERI_bbbb,Om1bb,X1bb,Y1bb,Om2bb,X2bb,Y2bb,EcRPA(ispin))
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Ecbb = EcRPA(2)
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EcRPA(2) = Ecaa + Ecbb
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EcRPA(1) = EcRPA(1) - EcRPA(2)
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EcRPA(2) = 3d0*EcRPA(2)
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!----------------------------------------------
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! Compute T-matrix version of the self-energy
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!----------------------------------------------
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!alpha-beta block
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iblock = 3
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call UGTpp_excitation_density(iblock,nBas,nC,nO,nV,nR,nHab,nPab,ERI_aaaa,ERI_aabb,ERI_bbbb,X1ab,Y1ab, &
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rho1ab,X2ab,Y2ab,rho2ab)
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!alpha-alpha block
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iblock = 4
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call UGTpp_excitation_density(iblock,nBas,nC,nO,nV,nR,nHaa,nPaa,ERI_aaaa,ERI_aabb,ERI_bbbb,X1aa,Y1aa, &
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rho1aa,X2aa,Y2aa,rho2aa)
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!beta-beta block
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iblock = 7
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call UGTpp_excitation_density(iblock,nBas,nC,nO,nV,nR,nHbb,nPbb,ERI_aaaa,ERI_aabb,ERI_bbbb,X1bb,Y1bb, &
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rho1bb,X2bb,Y2bb,rho2bb)
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call UGTpp_self_energy(eta,nBas,nC,nO,nV,nR,nHaa,nHab,nHbb,nPaa,nPab,nPbb,eGT,Om1aa,Om1ab,Om1bb,&
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rho1aa,rho1ab,rho1bb,Om2aa,Om2ab,Om2bb,rho2aa,rho2ab,rho2bb,EcGM,SigT,Z)
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! Make correlation self-energy Hermitian and transform it back to AO basis
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do ispin=1,nspin
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SigT(:,:,ispin) = 0.5d0*(SigT(:,:,ispin) + transpose(SigT(:,:,ispin)))
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end do
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do ispin=1,nspin
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call MOtoAO(nBas,S,c(:,:,ispin),SigT(:,:,ispin),SigTp(:,:,ispin))
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end do
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! Solve the quasi-particle equation
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do ispin=1,nspin
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F(:,:,ispin) = Hc(:,:) + J(:,:,ispin) + J(:,:,mod(ispin,2)+1) + K(:,:,ispin) &
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+ SigTp(:,:,ispin)
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end do
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! Compute commutator and convergence criteria
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do ispin=1,nspin
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error_diis(:,:,ispin) = matmul(F(:,:,ispin),matmul(P(:,:,ispin),S(:,:))) &
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- matmul(matmul(S(:,:),P(:,:,ispin)),F(:,:,ispin))
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end do
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! DIIS extrapolation
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n_diis = min(n_diis+1,max_diis)
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if(minval(rcond(:)) > 1d-7) then
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do ispin=1,nspin
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if(nO(ispin) > 1) call DIIS_extrapolation(rcond(ispin),nBasSq,nBasSq,n_diis, &
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error_diis(:,1:n_diis,ispin), &
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F_diis(:,1:n_diis,ispin),&
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error_diis(:,:,ispin),F(:,:,ispin))
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end do
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else
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n_diis = 0
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end if
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! Transform Fock matrix in orthogonal basis
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do ispin=1,nspin
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Fp(:,:,ispin) = matmul(transpose(X(:,:)),matmul(F(:,:,ispin),X(:,:)))
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end do
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! Diagonalize Fock matrix to get eigenvectors and eigenvalues
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cp(:,:,:) = Fp(:,:,:)
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do ispin=1,nspin
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call diagonalize_matrix(nBas,cp(:,:,ispin),eGT(:,ispin))
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end do
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! Back-transform eigenvectors in non-orthogonal basis
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do ispin=1,nspin
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c(:,:,ispin) = matmul(X(:,:),cp(:,:,ispin))
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end do
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! Back-transform self-energy
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do ispin=1,nspin
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SigTp(:,:,ispin) = matmul(transpose(c(:,:,ispin)),matmul(SigTp(:,:,ispin),c(:,:,ispin)))
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end do
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! Compute density matrix
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do ispin=1,nspin
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P(:,:,ispin) = matmul(c(:,1:nO(ispin),ispin),transpose(c(:,1:nO(ispin),ispin)))
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end do
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! Save quasiparticles energy for next cycle
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Conv = maxval(abs(eGT(:,:) - eOld(:,:)))
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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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do ispin=1,nspin
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ET(ispin) = trace_matrix(nBas,matmul(P(:,:,ispin),T(:,:)))
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end do
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! Potential energy
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do ispin=1,nspin
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EV(ispin) = trace_matrix(nBas,matmul(P(:,:,ispin),V(:,:)))
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end do
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! Hartree energy
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EJ(1) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,1),J(:,:,1)))
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EJ(2) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,1),J(:,:,2))) &
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+ 0.5d0*trace_matrix(nBas,matmul(P(:,:,2),J(:,:,1)))
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EJ(3) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,2),J(:,:,2)))
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! Exchange energy
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do ispin=1,nspin
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Ex(ispin) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,ispin),K(:,:,ispin)))
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end do
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write(*,*) 'EcGM', EcGM(1)
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! Total energy
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EqsGT = sum(ET(:)) + sum(EV(:)) + sum(EJ(:)) + sum(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_qsUGT(nBas,nO,nSCF,Conv,thresh,eHF,eGT,c,SigTp,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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stop
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end if
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! Free memory
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deallocate(Om1ab,X1ab,Y1ab,Om2ab,X2ab,Y2ab,rho1ab,rho2ab, &
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Om1aa,X1aa,Y1aa,Om2aa,X2aa,Y2aa,rho1aa,rho2aa, &
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Om1bb,X1bb,Y1bb,Om2bb,X2bb,Y2bb,rho1bb,rho2bb)
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deallocate(c,cp,P,F,Fp,J,K,SigT,SigTp,Z,error,error_diis,F_diis)
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! Testing zone
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if(dotest) then
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call dump_test_value('U','qsGTpp correlation energy',sum(EcRPA))
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call dump_test_value('U','qsGTpp HOMOa energy',eGT(nO(1),1))
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call dump_test_value('U','qsGTpp LUMOa energy',eGT(nO(1)+1,1))
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call dump_test_value('U','qsGTpp HOMOa energy',eGT(nO(2),2))
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call dump_test_value('U','qsGTpp LUMOa energy',eGT(nO(2)+1,2))
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end if
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end subroutine
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