mirror of https://github.com/pfloos/quack
303 lines
9.7 KiB
Fortran
303 lines
9.7 KiB
Fortran
subroutine evUGTpp(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,ENuc,EUHF,ERI_aaaa, &
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ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb,cHF,eHF)
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! Perform one-shot calculation with a T-matrix self-energy (G0T0)
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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) :: 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) :: 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_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 :: n_diis
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double precision :: rcond(nspin)
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double precision :: Conv
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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
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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 :: SigT(:,:)
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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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! 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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! Memory allocation
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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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SigT(nBas,nspin),Z(nBas,nspin),eGT(nBas,nspin), &
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eOld(nBas,nspin),error_diis(nBas,max_diis,nspin), &
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e_diis(nBas,max_diis,nspin))
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!----------------------------------------------
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! Compute the exchange part of the self-energy
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!----------------------------------------------
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!Initialization
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nSCF = 0
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n_diis = 0
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Conv = 1d0
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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(:,:) = eGT(:,:)
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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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!----------------------------------------------
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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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! 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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!----------------------------------------------
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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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!----------------------------------------------
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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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!----------------------------------------------
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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_diag(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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!----------------------------------------------
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! Solve the quasi-particle equation
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!----------------------------------------------
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eGT(:,:) = eHF(:,:) + SigT(:,:)
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! Convergence criteria
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Conv = maxval(abs(eGT(:,:) - eOld(:,:)))
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!----------------------------------------------
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! Dump results
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!----------------------------------------------
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! Compute the ppRPA correlation energy
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!alpha-beta block
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ispin = 1
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iblock = 3
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call ppULR(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb, &
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nPab,nHaa,nHab,nHbb,nHab,1d0,eGT,ERI_aaaa, &
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ERI_aabb,ERI_bbbb,Om1ab,X1ab,Y1ab, &
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Om2ab,X2ab,Y2ab,EcRPA(ispin))
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!alpha-alpha block
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ispin = 2
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iblock = 4
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call ppULR(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb, &
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nPaa,nHaa,nHab,nHbb,nHaa,1d0,eGT,ERI_aaaa, &
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ERI_aabb,ERI_bbbb,Om1aa,X1aa,Y1aa, &
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Om2aa,X2aa,Y2aa,EcRPA(ispin))
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Ecaa = EcRPA(2)
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!beta-beta block
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iblock = 7
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call ppULR(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb, &
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nPbb,nHaa,nHab,nHbb,nHbb,1d0,eGT,ERI_aaaa, &
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ERI_aabb,ERI_bbbb,Om1bb,X1bb,Y1bb, &
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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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call print_evUGT(nBas,nO,nSCF,Conv,eHF,ENuc,EUHF,SigT,Z,eGT,EcGM,EcRPA)
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! DIIS extrapolation
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n_diis = min(n_diis+1,max_diis)
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do is=1,nspin
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call DIIS_extrapolation(rcond(ispin),nBas,nBas,n_diis, &
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error_diis(:,1:n_diis,is), &
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e_diis(:,1:n_diis,is),eGT(:,is)-eOld(:,is), &
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eGT(:,is))
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end do
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! Reset DIIS if required
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if(minval(rcond(:)) < 1d-15) n_diis = 0
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! Save quasiparticles energy for next cycle
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eOld(:,:) = eGT(:,:)
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! Increment
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nSCF = nSCF + 1
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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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! 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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! Testing zone
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if(dotest) then
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call dump_test_value('U','evGTpp correlation energy',sum(EcRPA))
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call dump_test_value('U','evGTpp HOMOa energy',eGT(nO(1),1))
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call dump_test_value('U','evGTpp LUMOa energy',eGT(nO(1)+1,1))
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call dump_test_value('U','evGTpp HOMOa energy',eGT(nO(2),2))
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call dump_test_value('U','evGTpp LUMOa energy',eGT(nO(2)+1,2))
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end if
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end subroutine
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