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https://github.com/pfloos/quack
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SRG qsGW
This commit is contained in:
parent
2a46cc4617
commit
76a3b9cfff
@ -7,13 +7,13 @@
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# drCCD rCCD crCCD lCCD
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F F F F
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# CIS* CIS(D) CID CISD FCI
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T F F F F
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F F F F F
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# RPA* RPAx* crRPA ppRPA
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F T F F
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F F F F
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# G0F2* evGF2* qsGF2* G0F3 evGF3
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F F F F F
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# G0W0* evGW* qsGW* ufG0W0 ufGW
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T F F F F
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# G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW
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F F F T F F
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# G0T0 evGT qsGT
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F F F
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# * unrestricted version available
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@ -9,10 +9,10 @@
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# GF: maxSCF thresh DIIS n_diis lin eta renorm reg
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256 0.00001 T 5 T 0.0 3 F
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# GW: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0 reg
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256 0.00001 T 5 T 0.0 F F F F F F
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256 0.0000001 F 5 T 0.0 F F F F F F
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# GT: maxSCF thresh DIIS n_diis lin eta TDA_T reg
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10 0.00001 T 5 T 0.0 F F
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# ACFDT: AC Kx XBS
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F T T
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# BSE: BSE dBSE dTDA evDyn ppBSE BSE2
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T F T F F T
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F F T F F T
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323
src/GW/SRG_qsGW.f90
Normal file
323
src/GW/SRG_qsGW.f90
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@ -0,0 +1,323 @@
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subroutine SRG_qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,BSE2,TDA_W,TDA, &
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dBSE,dTDA,evDyn,singlet,triplet,eta,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,ERHF, &
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S,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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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) :: evDyn
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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) :: 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(nBas)
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double precision,intent(in) :: cHF(nBas,nBas)
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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,nBas)
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double precision,intent(in) :: ERI_AO(nBas,nBas,nBas,nBas)
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double precision,intent(inout):: ERI_MO(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_MO(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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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 :: EqsGW
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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_W = .false.
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double precision,allocatable :: error_diis(:,:)
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double precision,allocatable :: F_diis(:,:)
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double precision,allocatable :: OmRPA(:)
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double precision,allocatable :: XpY_RPA(:,:)
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double precision,allocatable :: XmY_RPA(:,:)
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double precision,allocatable :: rho_RPA(:,:,:)
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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 :: Z(:)
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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(*,*)'| Self-consistent 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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nBasSq = 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 dynamic screening!'
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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(eGW(nBas),eOld(nBas),c(nBas,nBas),cp(nBas,nBas),P(nBas,nBas),F(nBas,nBas),Fp(nBas,nBas), &
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J(nBas,nBas),K(nBas,nBas),SigC(nBas,nBas),Z(nBas),OmRPA(nS),XpY_RPA(nS,nS),XmY_RPA(nS,nS), &
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rho_RPA(nBas,nBas,nS),error(nBas,nBas),error_diis(nBasSq,max_diis),F_diis(nBasSq,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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error_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 Coulomb matrix
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call Coulomb_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_integral_transform(1,1,1,1,nBas,c,ERI_AO,ERI_MO)
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! Compute linear response
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call linear_response(ispin,.true.,TDA_W,eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI_MO, &
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EcRPA,OmRPA,XpY_RPA,XmY_RPA)
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if(print_W) call print_excitation('RPA@qsGW ',ispin,nS,OmRPA)
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! Compute correlation part of the self-energy
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call excitation_density(nBas,nC,nO,nR,nS,ERI_MO,XpY_RPA,rho_RPA)
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call self_energy_correlation_SRG(eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA,rho_RPA,EcGM,SigC)
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call renormalization_factor_SRG(eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA,rho_RPA,Z)
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! Make correlation self-energy Hermitian and transform it back to AO basis
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call MOtoAO_transform(nBas,S,c,SigC)
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! Solve the quasi-particle equation
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F(:,:) = Hc(:,:) + J(:,:) + 0.5d0*K(:,:) + SigC(:,:)
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! Compute commutator and convergence criteria
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error = matmul(F,matmul(P,S)) - matmul(matmul(S,P),F)
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! DIIS extrapolation
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n_diis = min(n_diis+1,max_diis)
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if(abs(rcond) > 1d-7) then
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call DIIS_extrapolation(rcond,nBasSq,nBasSq,n_diis,error_diis,F_diis,error,F)
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else
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n_diis = 0
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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(nBas,cp,eGW)
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c = matmul(X,cp)
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SigC = matmul(transpose(c),matmul(SigC,c))
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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(eGW - eOld))
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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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! Coulomb 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_qsGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,SigC,Z,ENuc,ET,EV,EJ,Ex,EcGM,EcRPA,EqsGW,dipole)
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enddo
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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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endif
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! Deallocate memory
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deallocate(c,cp,P,F,Fp,J,K,SigC,Z,OmRPA,XpY_RPA,XmY_RPA,rho_RPA,error,error_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_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,dipole_int_MO, &
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eGW,eGW,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_W,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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end subroutine SRG_qsGW
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38
src/GW/renormalization_factor_SRG.f90
Normal file
38
src/GW/renormalization_factor_SRG.f90
Normal file
@ -0,0 +1,38 @@
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subroutine renormalization_factor_SRG(eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho,Z)
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! Compute renormalization factor for GW
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implicit none
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include 'parameters.h'
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! Input variables
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double precision,intent(in) :: eta
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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) :: Omega(nS)
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double precision,intent(in) :: rho(nBas,nBas,nS)
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! Local variables
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integer :: p,i,a,jb
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double precision :: eps
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! Output variables
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double precision,intent(out) :: Z(nBas)
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! Initialize
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Z(:) = 0d0
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! Compute renormalization factor from derivative of SigC
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Z(:) = 1d0/(1d0 - Z(:))
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end subroutine renormalization_factor_SRG
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80
src/GW/self_energy_correlation_SRG.f90
Normal file
80
src/GW/self_energy_correlation_SRG.f90
Normal file
@ -0,0 +1,80 @@
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subroutine self_energy_correlation_SRG(eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho,EcGM,SigC)
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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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double precision,intent(in) :: eta
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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) :: Omega(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
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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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! 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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do p=nC+1,nBas-nR
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do q=nC+1,nBas-nR
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do i=nC+1,nO
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do m=1,nS
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Dpim = e(p) - e(i) + Omega(m)
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Dqim = e(q) - e(i) + Omega(m)
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SigC(p,q) = SigC(p,q) + 2d0*rho(p,i,m)*rho(q,i,m)*(Dpim + Dqim)/(Dpim**2 + Dqim**2)
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end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
||||
! Virtual part of the correlation self-energy
|
||||
|
||||
do p=nC+1,nBas-nR
|
||||
do q=nC+1,nBas-nR
|
||||
do a=nO+1,nBas-nR
|
||||
do m=1,nS
|
||||
Dpam = e(p) - e(a) - Omega(m)
|
||||
Dqam = e(q) - e(a) - Omega(m)
|
||||
SigC(p,q) = SigC(p,q) + 2d0*rho(p,a,m)*rho(q,a,m)*(Dpam + Dqam)/(Dpam**2 + Dqam**2)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
||||
! Galitskii-Migdal correlation energy
|
||||
|
||||
EcGM = 0d0
|
||||
! do i=nC+1,nO
|
||||
! do a=nO+1,nBas-nR
|
||||
! do m=1,nS
|
||||
! EcGM = EcGM - 4d0*rho(a,i,jb)*rho(a,i,jb)*eps/(eps**2 + eta**2)
|
||||
! end do
|
||||
! end do
|
||||
! end do
|
||||
|
||||
end subroutine self_energy_correlation_SRG
|
||||
@ -15,7 +15,7 @@ program QuAcK
|
||||
logical :: doRPA,doRPAx,docrRPA,doppRPA
|
||||
logical :: doADC
|
||||
logical :: doG0F2,doevGF2,doqsGF2,doG0F3,doevGF3
|
||||
logical :: doG0W0,doevGW,doqsGW,doufG0W0,doufGW
|
||||
logical :: doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW
|
||||
logical :: doG0T0,doevGT,doqsGT
|
||||
|
||||
integer :: nNuc,nBas,nBasCABS
|
||||
@ -167,7 +167,7 @@ program QuAcK
|
||||
doRPA,doRPAx,docrRPA,doppRPA, &
|
||||
doG0F2,doevGF2,doqsGF2, &
|
||||
doG0F3,doevGF3, &
|
||||
doG0W0,doevGW,doqsGW, &
|
||||
doG0W0,doevGW,doqsGW,doSRGqsGW, &
|
||||
doufG0W0,doufGW, &
|
||||
doG0T0,doevGT,doqsGT)
|
||||
|
||||
@ -1080,6 +1080,34 @@ program QuAcK
|
||||
|
||||
end if
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Perform SRG-qsGW calculation
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
if(doSRGqsGW) then
|
||||
|
||||
call cpu_time(start_qsGW)
|
||||
|
||||
if(unrestricted) then
|
||||
|
||||
print*,'Unrestricted version of SRG-qsGW NYI'
|
||||
|
||||
else
|
||||
|
||||
call SRG_qsGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,BSE,BSE2,TDA_W,TDA,dBSE,dTDA,evDyn, &
|
||||
singlet,triplet,eta_GW,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,ERHF,S,X,T,V,Hc,ERI_AO,ERI_MO, &
|
||||
dipole_int_AO,dipole_int_MO,PHF,cHF,eHF)
|
||||
|
||||
end if
|
||||
|
||||
call cpu_time(end_qsGW)
|
||||
|
||||
t_qsGW = end_qsGW - start_qsGW
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for qsGW = ',t_qsGW,' seconds'
|
||||
write(*,*)
|
||||
|
||||
end if
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Perform ufG0W0 calculatiom
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
@ -6,7 +6,7 @@ subroutine read_methods(doRHF,doUHF,doKS,doMOM, &
|
||||
doRPA,doRPAx,docrRPA,doppRPA, &
|
||||
doG0F2,doevGF2,doqsGF2, &
|
||||
doG0F3,doevGF3, &
|
||||
doG0W0,doevGW,doqsGW, &
|
||||
doG0W0,doevGW,doqsGW,doSRGqsGW, &
|
||||
doufG0W0,doufGW, &
|
||||
doG0T0,doevGT,doqsGT)
|
||||
|
||||
@ -23,12 +23,12 @@ subroutine read_methods(doRHF,doUHF,doKS,doMOM, &
|
||||
logical,intent(out) :: doCIS,doCIS_D,doCID,doCISD,doFCI
|
||||
logical,intent(out) :: doRPA,doRPAx,docrRPA,doppRPA
|
||||
logical,intent(out) :: doG0F2,doevGF2,doqsGF2,doG0F3,doevGF3
|
||||
logical,intent(out) :: doG0W0,doevGW,doqsGW,doufG0W0,doufGW
|
||||
logical,intent(out) :: doG0W0,doevGW,doqsGW,doSRGqsGW,doufG0W0,doufGW
|
||||
logical,intent(out) :: doG0T0,doevGT,doqsGT
|
||||
|
||||
! Local variables
|
||||
|
||||
character(len=1) :: answer1,answer2,answer3,answer4,answer5
|
||||
character(len=1) :: answer1,answer2,answer3,answer4,answer5,answer6
|
||||
|
||||
! Open file with method specification
|
||||
|
||||
@ -73,11 +73,12 @@ subroutine read_methods(doRHF,doUHF,doKS,doMOM, &
|
||||
doG0F3 = .false.
|
||||
doevGF3 = .false.
|
||||
|
||||
doG0W0 = .false.
|
||||
doevGW = .false.
|
||||
doqsGW = .false.
|
||||
doufG0W0 = .false.
|
||||
doufGW = .false.
|
||||
doG0W0 = .false.
|
||||
doevGW = .false.
|
||||
doqsGW = .false.
|
||||
doSRGqsGW = .false.
|
||||
doufG0W0 = .false.
|
||||
doufGW = .false.
|
||||
|
||||
doG0T0 = .false.
|
||||
doevGT = .false.
|
||||
@ -149,12 +150,13 @@ subroutine read_methods(doRHF,doUHF,doKS,doMOM, &
|
||||
! Read GW methods
|
||||
|
||||
read(1,*)
|
||||
read(1,*) answer1,answer2,answer3,answer4,answer5
|
||||
if(answer1 == 'T') doG0W0 = .true.
|
||||
if(answer2 == 'T') doevGW = .true.
|
||||
if(answer3 == 'T') doqsGW = .true.
|
||||
if(answer4 == 'T') doufG0W0 = .true.
|
||||
if(answer5 == 'T') doufGW = .true.
|
||||
read(1,*) answer1,answer2,answer3,answer4,answer5,answer6
|
||||
if(answer1 == 'T') doG0W0 = .true.
|
||||
if(answer2 == 'T') doevGW = .true.
|
||||
if(answer3 == 'T') doqsGW = .true.
|
||||
if(answer4 == 'T') doSRGqsGW = .true.
|
||||
if(answer5 == 'T') doufG0W0 = .true.
|
||||
if(answer6 == 'T') doufGW = .true.
|
||||
|
||||
! Read GT methods
|
||||
|
||||
|
||||
Loading…
Reference in New Issue
Block a user