mirror of
https://github.com/pfloos/quack
synced 2024-12-22 20:34:46 +01:00
remove more SRG
This commit is contained in:
parent
9f98f7b856
commit
6a7b0337d9
@ -1,378 +0,0 @@
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subroutine SRG_qsRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
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BSE,BSE2,TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nNuc, &
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ZNuc,rNuc,ENuc,nBas,nOrb,nC,nO,nV,nR,nS,ERHF,S, &
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X,T,V,Hc,ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF)
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! Perform a quasiparticle self-consistent GW 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) :: BSE2
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logical,intent(in) :: TDA_W
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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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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
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integer,intent(in) :: 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(inout):: dipole_int_MO(nOrb,nOrb,ncart)
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! Local variables
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integer :: nSCF
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integer :: nBas_Sq
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integer :: ispin
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integer :: ixyz
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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 :: EqsGW
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double precision :: EcRPA
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double precision :: EcBSE(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 :: tao,tao1,tao2,tsrg,tsrg1,tsrg2,tlr,tlr1,tlr2,t1,t2,tt,tmo1,tmo2,tmo,tex,tex1,tex2
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double precision,external :: trace_matrix
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double precision :: dipole(ncart)
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logical :: dRPA_W = .true.
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logical :: print_W = .false.
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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 :: rho(:,:,:)
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double precision,allocatable :: c(:,:)
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double precision,allocatable :: cp(:,:)
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double precision,allocatable :: eGW(:)
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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 :: SigC(:,:)
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double precision,allocatable :: SigCp(:,:)
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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 SRG-qsGW 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 qsGW !!'
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write(*,*)
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! Stuff
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nBas_Sq = nBas*nBas
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! TDA for W
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if(TDA_W) then
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write(*,*) 'Tamm-Dancoff approximation for dynamical screening!'
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write(*,*)
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end if
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! Memory allocation
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allocate(eGW(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(SigC(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(err(nBas,nBas))
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allocate(SigCp(nBas,nBas))
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allocate(Aph(nS,nS))
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allocate(Bph(nS,nS))
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allocate(Om(nS))
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allocate(XpY(nS,nS))
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allocate(XmY(nS,nS))
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allocate(rho(nOrb,nOrb,nS))
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allocate(err_diis(nBas_Sq,max_diis))
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allocate(F_diis(nBas_Sq,max_diis))
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! Initialization
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nSCF = -1
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n_diis = 0
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ispin = 1
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Conv = 1d0
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P(:,:) = PHF(:,:)
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eGW(:) = 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 wall_time(t1)
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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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call wall_time(t2)
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tt=tt+t2-t1
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! AO to MO transformation of two-electron integrals
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call wall_time(tao1)
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do ixyz = 1, ncart
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call AOtoMO(nBas, nOrb, cHF, dipole_int_AO(1,1,ixyz), dipole_int_MO(1,1,ixyz))
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end do
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call AOtoMO_ERI_RHF(nBas, nOrb, c, ERI_AO, ERI_MO)
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call wall_time(tao2)
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tao = tao + tao2 - tao1
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! Compute linear response
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call wall_time(tlr1)
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call phLR_A(ispin,dRPA_W,nOrb,nC,nO,nV,nR,nS,1d0,eGW,ERI_MO,Aph)
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if(.not.TDA_W) call phLR_B(ispin,dRPA_W,nOrb,nC,nO,nV,nR,nS,1d0,ERI_MO,Bph)
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call phLR(TDA_W,nS,Aph,Bph,EcRPA,Om,XpY,XmY)
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call wall_time(tlr2)
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tlr = tlr + tlr2 -tlr1
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if(print_W) call print_excitation_energies('phRPA@qsGW','singlet',nS,Om)
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! Compute correlation part of the self-energy
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call wall_time(tex1)
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call RGW_excitation_density(nOrb,nC,nO,nR,nS,ERI_MO,XpY,rho)
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call wall_time(tex2)
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tex=tex+tex2-tex1
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call wall_time(tsrg1)
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call SRG_self_energy(nOrb,nC,nO,nV,nR,nS,eGW,Om,rho,EcGM,SigC,Z)
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call wall_time(tsrg2)
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tsrg = tsrg + tsrg2 -tsrg1
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! Make correlation self-energy Hermitian and transform it back to AO basis
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call wall_time(tmo1)
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call MOtoAO(nBas, nOrb, S, c, SigC, SigCp)
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call wall_time(tmo2)
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tmo = tmo + tmo2 - tmo1
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! Solve the quasi-particle equation
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F(:,:) = Hc(:,:) + J(:,:) + 0.5d0*K(:,:) + SigCp(:,:)
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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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if(nSCF > 1) Conv = maxval(abs(err))
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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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Fp = matmul(transpose(X), matmul(F, X))
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cp(:,:) = Fp(:,:)
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call diagonalize_matrix(nOrb, cp, eGW)
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c = matmul(X, cp)
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call AOtoMO(nBas, nOrb, c, SigCp, SigC)
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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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eOld(:) = eGW(:)
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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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EqsGW = 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_qsRGW(nBas,nOrb,nO,nSCF,Conv,thresh,eHF,eGW,c, &
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SigC,Z,ENuc,ET,EV,EJ,Ex,EcGM,EcRPA,EqsGW,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,SigC,Z,Om,XpY,XmY,rho,err,err_diis,F_diis)
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stop
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end if
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! print *, "Wall time for Fock and exchange build", tt
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! print *, "Wall Time for AO to MO", tao
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! print *, "Wall Time for LR", tlr
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! print *, "Wall Time for excitation density", tex
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! print *, "Wall Time for SRG", tsrg
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! print *, "Wall time MO to AO Sigma", tmo
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! Cumulant expansion
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! call RGWC(dotest,eta,nOrb,nC,nO,nV,nR,nS,Om,rho,eHF,eGW,eGW,Z)
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! Deallocate memory
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deallocate(c,cp,P,F,Fp,J,K,SigC,Z,Om,XpY,XmY,rho,err,err_diis,F_diis)
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! Perform BSE calculation
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if(BSE) then
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call RGW_phBSE(BSE2,exchange_kernel,TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nOrb,&
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nC,nO,nV,nR,nS,ERI_MO,dipole_int_MO,eGW,eGW,EcBSE)
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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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call RGW_phACFDT(exchange_kernel,doXBS,TDA_W,TDA,singlet,triplet,eta,nOrb,nC,nO,nV,nR,nS,ERI_MO,eGW,eGW,EcBSE)
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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) =',EcBSE(1)
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write(*,'(2X,A50,F20.10)') 'AC@BSE@qsGW correlation energy (triplet) =',EcBSE(2)
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write(*,'(2X,A50,F20.10)') 'AC@BSE@qsGW correlation energy =',EcBSE(1) + EcBSE(2)
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write(*,'(2X,A50,F20.10)') 'AC@BSE@qsGW total energy =',ENuc + EqsGW + EcBSE(1) + EcBSE(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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end subroutine
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@ -1,141 +0,0 @@
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subroutine SRG_self_energy(nBas,nC,nO,nV,nR,nS,e,Om,rho,EcGM,SigC,Z)
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! Compute correlation part of the self-energy
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implicit none
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include 'parameters.h'
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! Input variables
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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) :: e(nBas)
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double precision,intent(in) :: Om(nS)
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double precision,intent(in) :: rho(nBas,nBas,nS)
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! Local variables
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integer :: i,j,a,b
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integer :: p,q,r
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integer :: m
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double precision :: Dpim,Dqim,Dpam,Dqam,Diam
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double precision :: t1,t2
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double precision :: s
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! Output variables
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double precision,intent(out) :: EcGM
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double precision,intent(out) :: SigC(nBas,nBas)
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double precision,intent(out) :: Z(nBas)
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! SRG flow parameter
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s = 500d0
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! Initialize
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SigC(:,:) = 0d0
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!--------------------!
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! SRG-GW self-energy !
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!--------------------!
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! Occupied part of the correlation self-energy
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call wall_time(t1)
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!$OMP PARALLEL &
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!$OMP SHARED(SigC,rho,s,nS,nC,nO,nBas,nR,e,Om) &
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!$OMP PRIVATE(m,i,q,p,Dpim,Dqim) &
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!$OMP DEFAULT(NONE)
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!$OMP DO
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do q=nC+1,nBas-nR
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do p=nC+1,nBas-nR
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do m=1,nS
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do i=nC+1,nO
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Dpim = e(p) - e(i) + Om(m)
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Dqim = e(q) - e(i) + Om(m)
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SigC(p,q) = SigC(p,q) + 2d0*rho(p,i,m)*rho(q,i,m)*(1d0-dexp(-s*Dpim*Dpim)*dexp(-s*Dqim*Dqim)) &
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*(Dpim + Dqim)/(Dpim*Dpim + Dqim*Dqim)
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end do
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end do
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end do
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end do
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!$OMP END DO
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!$OMP END PARALLEL
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! call wall_time(t2)
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! print *, "first loop", (t2-t1)
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! Virtual part of the correlation self-energy
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call wall_time(t1)
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!$OMP PARALLEL &
|
||||
!$OMP SHARED(SigC,rho,s,nS,nC,nO,nR,nBas,e,Om) &
|
||||
!$OMP PRIVATE(m,a,q,p,Dpam,Dqam) &
|
||||
!$OMP DEFAULT(NONE)
|
||||
!$OMP DO
|
||||
do q=nC+1,nBas-nR
|
||||
do p=nC+1,nBas-nR
|
||||
do m=1,nS
|
||||
do a=nO+1,nBas-nR
|
||||
Dpam = e(p) - e(a) - Om(m)
|
||||
Dqam = e(q) - e(a) - Om(m)
|
||||
SigC(p,q) = SigC(p,q) + 2d0*rho(p,a,m)*rho(q,a,m)*(1d0-exp(-s*Dpam*Dpam)*exp(-s*Dqam*Dqam)) &
|
||||
*(Dpam + Dqam)/(Dpam*Dpam + Dqam*Dqam)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
! call wall_time(t2)
|
||||
! print *, "second loop", (t2-t1)
|
||||
|
||||
|
||||
! Initialize
|
||||
|
||||
Z(:) = 0d0
|
||||
|
||||
do p=nC+1,nBas-nR
|
||||
do i=nC+1,nO
|
||||
do m=1,nS
|
||||
Dpim = e(p) - e(i) + Om(m)
|
||||
Z(p) = Z(p) - 2d0*rho(p,i,m)**2*(1d0-dexp(-2d0*s*Dpim*Dpim))/Dpim**2
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
||||
! Virtual part of the correlation self-energy
|
||||
|
||||
do p=nC+1,nBas-nR
|
||||
do a=nO+1,nBas-nR
|
||||
do m=1,nS
|
||||
Dpam = e(p) - e(a) - Om(m)
|
||||
Z(p) = Z(p) - 2d0*rho(p,a,m)**2*(1d0-dexp(-2d0*s*Dpam*Dpam))/Dpam**2
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
||||
! Compute renormalization factor from derivative of SigC
|
||||
|
||||
Z(:) = 1d0/(1d0 - Z(:))
|
||||
|
||||
! Galitskii-Migdal correlation energy
|
||||
|
||||
EcGM = 0d0
|
||||
do i=nC+1,nO
|
||||
do a=nO+1,nBas-nR
|
||||
do m=1,nS
|
||||
Diam = e(a) - e(i) + Om(m)
|
||||
EcGM = EcGM - 4d0*rho(a,i,m)*rho(a,i,m)*(1d0-exp(-2d0*s*Diam*Diam))/Diam
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
||||
end subroutine
|
||||
Loading…
Reference in New Issue
Block a user