mirror of https://github.com/pfloos/quack
debug qsGW and qsGF
This commit is contained in:
parent
210314bcd0
commit
114ac2d1d1
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@ -1,5 +1,5 @@
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# RHF UHF KS MOM
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T F F F
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F T F F
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# MP2* MP3 MP2-F12
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F F F
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# CCD DCD CCSD CCSD(T)
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@ -11,9 +11,9 @@
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# RPA* RPAx* ppRPA
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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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F F T F F
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# G0W0* evGW* qsGW*
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T F F
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F F F
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# G0T0 evGT qsGT
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F F F
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# MCMP2
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@ -1,5 +1,5 @@
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# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess stability
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128 0.0000001 T 5 1 1 T F
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1024 0.0000001 T 5 2 1 T F
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# MP:
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# CC: maxSCF thresh DIIS n_diis
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@ -7,12 +7,12 @@
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# spin: TDA singlet triplet spin_conserved spin_flip
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F T T T T
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# GF: maxSCF thresh DIIS n_diis lin eta renorm
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256 0.00001 T 5 T 0.001 3
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256 0.00001 T 5 T 0.0 3
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# GW/GT: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0
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256 0.00001 T 5 T 0.0 F F F F F
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256 0.0000001 T 5 T 0.0 F F F F F
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# ACFDT: AC Kx XBS
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F F T
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# BSE: BSE dBSE dTDA evDyn
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T T T F
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F T T F
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# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
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1000000 100000 10 0.3 10000 1234 T
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@ -1,4 +1,4 @@
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2
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H 0.0 0.0 0.0
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H 0.0 0.0 0.71
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H 0.0 0.0 1.0
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238
src/GF/G0W0.f90
238
src/GF/G0W0.f90
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@ -1,238 +0,0 @@
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subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA_W,TDA, &
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dBSE,dTDA,evDyn,singlet,triplet,linearize,eta, &
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nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int,PHF,cHF,eHF,Vxc,eG0W0)
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! Perform G0W0 calculation
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implicit none
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include 'parameters.h'
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include 'quadrature.h'
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! Input variables
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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) :: COHSEX
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logical,intent(in) :: SOSEX
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logical,intent(in) :: BSE
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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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logical,intent(in) :: linearize
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double precision,intent(in) :: eta
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integer,intent(in) :: nBas,nC,nO,nV,nR,nS
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double precision,intent(in) :: ENuc
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double precision,intent(in) :: ERHF
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double precision,intent(in) :: ERI_AO(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: ERI_MO(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: dipole_int(nBas,nBas,ncart)
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double precision,intent(in) :: Vxc(nBas)
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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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! Local variables
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logical :: print_W = .true.
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integer :: ispin
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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,allocatable :: SigX(:)
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double precision,allocatable :: SigC(:)
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double precision,allocatable :: Z(:)
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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 :: eG0W0lin(:)
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! Output variables
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double precision :: eG0W0(nBas)
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! Hello world
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write(*,*)
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write(*,*)'************************************************'
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write(*,*)'| One-shot G0W0 calculation |'
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write(*,*)'************************************************'
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write(*,*)
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! Initialization
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EcRPA = 0d0
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! SOSEX correction
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if(SOSEX) then
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write(*,*) 'SOSEX correction activated but BUG!'
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stop
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end if
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! COHSEX approximation
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if(COHSEX) then
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write(*,*) 'COHSEX approximation activated!'
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write(*,*)
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end if
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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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! Spin manifold
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ispin = 1
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! Memory allocation
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allocate(SigC(nBas),SigX(nBas),Z(nBas),OmRPA(nS),XpY_RPA(nS,nS),XmY_RPA(nS,nS),rho_RPA(nBas,nBas,nS),eG0W0lin(nBas))
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!-------------------!
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! Compute screening !
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!-------------------!
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call linear_response(ispin,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0, &
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eHF,ERI_MO,OmRPA,rho_RPA,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
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if(print_W) call print_excitation('RPA@HF ',ispin,nS,OmRPA)
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!--------------------------!
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! Compute spectral weights !
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!--------------------------!
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call excitation_density(nBas,nC,nO,nR,nS,ERI_MO,XpY_RPA,rho_RPA)
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!------------------------!
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! Compute GW self-energy !
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!------------------------!
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call self_energy_exchange_diag(nBas,cHF,PHF,ERI_AO,SigX)
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call self_energy_correlation_diag(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rho_RPA,EcGM,SigC)
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!--------------------------------!
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! Compute renormalization factor !
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!--------------------------------!
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call renormalization_factor(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rho_RPA,Z)
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!-----------------------------------!
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! Solve the quasi-particle equation !
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!-----------------------------------!
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eG0W0lin(:) = eHF(:) + Z(:)*(SigX(:) + SigC(:) - Vxc(:))
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! Linearized or graphical solution?
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if(linearize) then
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write(*,*) ' *** Quasiparticle energies obtained by linearization *** '
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write(*,*)
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eG0W0(:) = eG0W0lin(:)
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else
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write(*,*) ' *** Quasiparticle energies obtained by root search (experimental) *** '
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write(*,*)
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call QP_graph(nBas,nC,nO,nV,nR,nS,eta,eHF,SigX,Vxc,OmRPA,rho_RPA,eG0W0lin,eG0W0)
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! Find all the roots of the QP equation if necessary
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! call QP_roots(nBas,nC,nO,nV,nR,nS,eta,eHF,Omega,rho,eGWlin)
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end if
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! Compute the RPA correlation energy
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call linear_response(ispin,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eG0W0,ERI_MO,OmRPA, &
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rho_RPA,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
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!--------------!
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! Dump results !
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!--------------!
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call print_G0W0(nBas,nO,eHF,ENuc,ERHF,SigC,Z,eG0W0,EcRPA,EcGM)
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! Deallocate memory
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deallocate(SigC,Z,OmRPA,XpY_RPA,XmY_RPA,rho_RPA,eG0W0lin)
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! Plot stuff
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! call plot_GW(nBas,nC,nO,nV,nR,nS,eHF,eGW,OmRPA,rho_RPA)
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! Perform BSE calculation
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if(BSE) then
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call Bethe_Salpeter(TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,dipole_int,eHF,eG0W0,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@G0W0 correlation energy (singlet) =',EcBSE(1)
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write(*,'(2X,A50,F20.10)') 'Tr@BSE@G0W0 correlation energy (triplet) =',EcBSE(2)
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write(*,'(2X,A50,F20.10)') 'Tr@BSE@G0W0 correlation energy =',EcBSE(1) + EcBSE(2)
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write(*,'(2X,A50,F20.10)') 'Tr@BSE@G0W0 total energy =',ENuc + ERHF + 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@UG0W0 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,eHF,eG0W0,EcAC)
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write(*,*)
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,'(2X,A50,F20.10)') 'AC@BSE@UG0W0 correlation energy (singlet) =',EcAC(1)
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write(*,'(2X,A50,F20.10)') 'AC@BSE@UG0W0 correlation energy (triplet) =',EcAC(2)
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write(*,'(2X,A50,F20.10)') 'AC@BSE@UG0W0 correlation energy =',EcAC(1) + EcAC(2)
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write(*,'(2X,A50,F20.10)') 'AC@BSE@UG0W0 total energy =',ENuc + ERHF + 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 G0W0
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@ -64,6 +64,7 @@ subroutine qsGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,evDyn,singlet,triplet,
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double precision,allocatable :: c(:,:)
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double precision,allocatable :: cp(:,:)
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double precision,allocatable :: eGF2(:)
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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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@ -101,8 +102,8 @@ subroutine qsGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,evDyn,singlet,triplet,
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! Memory allocation
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allocate(eGF2(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),SigCp(nBas,nBas),SigCm(nBas,nBas),Z(nBas), &
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allocate(eGF2(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),SigCp(nBas,nBas),SigCm(nBas,nBas),Z(nBas), &
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error(nBas,nBas),error_diis(nBasSq,max_diis),F_diis(nBasSq,max_diis))
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! Initialization
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@ -112,6 +113,7 @@ subroutine qsGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,evDyn,singlet,triplet,
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ispin = 1
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Conv = 1d0
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P(:,:) = PHF(:,:)
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eOld(:) = eHF(:)
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eGF2(:) = eHF(:)
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c(:,:) = cHF(:,:)
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F_diis(:,:) = 0d0
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@ -157,16 +159,15 @@ subroutine qsGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,evDyn,singlet,triplet,
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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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Conv = maxval(abs(error))
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! DIIS extrapolation
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n_diis = min(n_diis+1,max_diis)
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call DIIS_extrapolation(rcond,nBasSq,nBasSq,n_diis,error_diis,F_diis,error,F)
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! Reset DIIS if required
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if(abs(rcond) < 1d-15) n_diis = 0
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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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@ -174,6 +175,12 @@ subroutine qsGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,evDyn,singlet,triplet,
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cp(:,:) = Fp(:,:)
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call diagonalize_matrix(nBas,cp,eGF2)
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c = matmul(X,cp)
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SigCp = matmul(transpose(c),matmul(SigCp,c))
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! Save quasiparticles energy for next cycle
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Conv = maxval(abs(eGF2 - eOld))
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eOld(:) = eGF2(:)
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! Compute new density matrix in the AO basis
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@ -75,6 +75,7 @@ subroutine qsUGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,evDyn,spin_conserved,
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double precision,allocatable :: F_diis(:,:,:)
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double precision,allocatable :: c(:,:,:)
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double precision,allocatable :: cp(:,:,:)
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double precision,allocatable :: eOld(:,:)
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double precision,allocatable :: eGF2(:,:)
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double precision,allocatable :: P(:,:,:)
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double precision,allocatable :: F(:,:,:)
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@ -117,9 +118,10 @@ subroutine qsUGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,evDyn,spin_conserved,
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nS_bb = nS(2)
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nS_sc = nS_aa + nS_bb
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allocate(eGF2(nBas,nspin),c(nBas,nBas,nspin),cp(nBas,nBas,nspin),P(nBas,nBas,nspin),F(nBas,nBas,nspin),Fp(nBas,nBas,nspin), &
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J(nBas,nBas,nspin),K(nBas,nBas,nspin),SigC(nBas,nBas,nspin),SigCp(nBas,nBas,nspin),SigCm(nBas,nBas,nspin), &
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Z(nBas,nspin),error(nBas,nBas,nspin),error_diis(nBasSq,max_diis,nspin),F_diis(nBasSq,max_diis,nspin))
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allocate(eGF2(nBas,nspin),eOld(nBas,nspin),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),SigC(nBas,nBas,nspin),SigCp(nBas,nBas,nspin), &
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SigCm(nBas,nBas,nspin),Z(nBas,nspin),error(nBas,nBas,nspin),error_diis(nBasSq,max_diis,nspin), &
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F_diis(nBasSq,max_diis,nspin))
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! Initialization
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@ -205,14 +207,14 @@ subroutine qsUGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,evDyn,spin_conserved,
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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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if(nO(is) > 1) call DIIS_extrapolation(rcond(is),nBasSq,nBasSq,n_diis,error_diis(:,1:n_diis,is), &
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F_diis(:,1:n_diis,is),error(:,:,is),F(:,:,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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if(minval(rcond(:)) > 1d-7) then
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do is=1,nspin
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if(nO(is) > 1) call DIIS_extrapolation(rcond(is),nBasSq,nBasSq,n_diis,error_diis(:,1:n_diis,is), &
|
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F_diis(:,1:n_diis,is),error(:,:,is),F(:,:,is))
|
||||
end do
|
||||
else
|
||||
n_diis = 0
|
||||
end if
|
||||
|
||||
! Transform Fock matrix in orthogonal basis
|
||||
|
||||
|
|
@ -233,12 +235,23 @@ subroutine qsUGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,evDyn,spin_conserved,
|
|||
c(:,:,is) = matmul(X(:,:),cp(:,:,is))
|
||||
end do
|
||||
|
||||
! Back-transform self-energy
|
||||
|
||||
do is=1,nspin
|
||||
SigCp(:,:,is) = matmul(transpose(c(:,:,is)),matmul(SigCp(:,:,is),c(:,:,is)))
|
||||
end do
|
||||
|
||||
! Compute density matrix
|
||||
|
||||
do is=1,nspin
|
||||
P(:,:,is) = matmul(c(:,1:nO(is),is),transpose(c(:,1:nO(is),is)))
|
||||
end do
|
||||
|
||||
! Save quasiparticles energy for next cycle
|
||||
|
||||
Conv = maxval(abs(eGF2(:,:) - eOld(:,:)))
|
||||
eOld(:,:) = eGF2(:,:)
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Compute total energy
|
||||
!------------------------------------------------------------------------
|
||||
|
|
|
|||
|
|
@ -127,11 +127,11 @@ subroutine RHF(maxSCF,thresh,max_diis,guess_type,nNuc,ZNuc,rNuc,ENuc,nBas,nO,S,T
|
|||
! DIIS extrapolation
|
||||
|
||||
n_diis = min(n_diis+1,max_diis)
|
||||
call DIIS_extrapolation(rcond,nBasSq,nBasSq,n_diis,error_diis,F_diis,error,F)
|
||||
|
||||
! Reset DIIS if required
|
||||
|
||||
if(abs(rcond) < 1d-15) n_diis = 0
|
||||
if(abs(rcond) > 1d-7) then
|
||||
call DIIS_extrapolation(rcond,nBasSq,nBasSq,n_diis,error_diis,F_diis,error,F)
|
||||
else
|
||||
n_diis = 0
|
||||
end if
|
||||
|
||||
! Diagonalize Fock matrix
|
||||
|
||||
|
|
|
|||
|
|
@ -179,14 +179,14 @@ subroutine UHF(maxSCF,thresh,max_diis,guess_type,mix,nNuc,ZNuc,rNuc,ENuc,nBas,nO
|
|||
! DIIS extrapolation
|
||||
|
||||
n_diis = min(n_diis+1,max_diis)
|
||||
do ispin=1,nspin
|
||||
if(nO(ispin) > 1) call DIIS_extrapolation(rcond(ispin),nBasSq,nBasSq,n_diis,err_diis(:,1:n_diis,ispin), &
|
||||
if(minval(rcond(:)) > 1d-7) then
|
||||
do ispin=1,nspin
|
||||
if(nO(ispin) > 1) call DIIS_extrapolation(rcond(ispin),nBasSq,nBasSq,n_diis,err_diis(:,1:n_diis,ispin), &
|
||||
F_diis(:,1:n_diis,ispin),err(:,:,ispin),F(:,:,ispin))
|
||||
end do
|
||||
|
||||
! Reset DIIS if required
|
||||
|
||||
if(minval(rcond(:)) < 1d-15) n_diis = 0
|
||||
end do
|
||||
else
|
||||
n_diis = 0
|
||||
end if
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Compute UHF energy
|
||||
|
|
|
|||
|
|
@ -195,11 +195,11 @@ subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSE
|
|||
else
|
||||
|
||||
n_diis = min(n_diis+1,max_diis)
|
||||
call DIIS_extrapolation(rcond,nBas,nBas,n_diis,error_diis,e_diis,eGW-eOld,eGW)
|
||||
|
||||
! Reset DIIS if required
|
||||
|
||||
if(abs(rcond) < 1d-15) n_diis = 0
|
||||
if(abs(rcond) > 1d-7) then
|
||||
call DIIS_extrapolation(rcond,nBas,nBas,n_diis,error_diis,e_diis,eGW-eOld,eGW)
|
||||
else
|
||||
n_diis = 0
|
||||
endif
|
||||
|
||||
endif
|
||||
|
||||
|
|
|
|||
|
|
@ -1,5 +1,4 @@
|
|||
subroutine print_qsGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,P,T,V,J,K,F,SigC,Z, &
|
||||
ENuc,ET,EV,EJ,Ex,EcGM,EcRPA,EqsGW,dipole)
|
||||
subroutine print_qsGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,SigC,Z,ENuc,ET,EV,EJ,Ex,EcGM,EcRPA,EqsGW,dipole)
|
||||
|
||||
! Print one-electron energies and other stuff for qsGW
|
||||
|
||||
|
|
@ -23,10 +22,8 @@ subroutine print_qsGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,P,T,V,J,K,F,SigC,Z, &
|
|||
double precision,intent(in) :: eHF(nBas)
|
||||
double precision,intent(in) :: eGW(nBas)
|
||||
double precision,intent(in) :: c(nBas)
|
||||
double precision,intent(in) :: P(nBas,nBas)
|
||||
double precision,intent(in) :: T(nBas,nBas),V(nBas,nBas)
|
||||
double precision,intent(in) :: J(nBas,nBas),K(nBas,nBas),F(nBas,nBas)
|
||||
double precision,intent(in) :: Z(nBas),SigC(nBas,nBas)
|
||||
double precision,intent(in) :: SigC(nBas,nBas)
|
||||
double precision,intent(in) :: Z(nBas)
|
||||
double precision,intent(in) :: dipole(ncart)
|
||||
|
||||
! Local variables
|
||||
|
|
@ -67,7 +64,7 @@ subroutine print_qsGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,P,T,V,J,K,F,SigC,Z, &
|
|||
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
write(*,'(2X,A10,I3)') 'Iteration ',nSCF
|
||||
write(*,'(2X,A19,F15.5)')'max(|FPS - SPF|) = ',Conv
|
||||
write(*,'(2X,A14,F15.5)')'Convergence = ',Conv
|
||||
write(*,*)'-------------------------------------------'
|
||||
write(*,'(2X,A30,F15.6,A3)') 'qsGW HOMO energy:',eGW(HOMO)*HaToeV,' eV'
|
||||
write(*,'(2X,A30,F15.6,A3)') 'qsGW LUMO energy:',eGW(LUMO)*HaToeV,' eV'
|
||||
|
|
|
|||
|
|
@ -92,7 +92,7 @@ subroutine print_qsUGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,cGW,PGW,Ov,T,V,J,K, &
|
|||
write(*,*)'-------------------------------------------------------------------------------&
|
||||
-------------------------------------------------'
|
||||
write(*,'(2X,A10,I3)') 'Iteration ',nSCF
|
||||
write(*,'(2X,A19,F15.5)')'max(|FPS - SPF|) = ',Conv
|
||||
write(*,'(2X,A14,F15.5)')'Convergence = ',Conv
|
||||
write(*,*)'-------------------------------------------------------------------------------&
|
||||
-------------------------------------------------'
|
||||
write(*,'(2X,A30,F15.6,A3)') 'qsUGW HOMO energy:',maxval(HOMO(:))*HaToeV,' eV'
|
||||
|
|
|
|||
|
|
@ -69,6 +69,7 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSE
|
|||
double precision,external :: trace_matrix
|
||||
double precision :: dipole(ncart)
|
||||
|
||||
logical :: print_W = .true.
|
||||
double precision,allocatable :: error_diis(:,:)
|
||||
double precision,allocatable :: F_diis(:,:)
|
||||
double precision,allocatable :: OmRPA(:)
|
||||
|
|
@ -78,6 +79,7 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSE
|
|||
double precision,allocatable :: c(:,:)
|
||||
double precision,allocatable :: cp(:,:)
|
||||
double precision,allocatable :: eGW(:)
|
||||
double precision,allocatable :: eOld(:)
|
||||
double precision,allocatable :: P(:,:)
|
||||
double precision,allocatable :: F(:,:)
|
||||
double precision,allocatable :: Fp(:,:)
|
||||
|
|
@ -136,9 +138,9 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSE
|
|||
|
||||
! Memory allocation
|
||||
|
||||
allocate(eGW(nBas),c(nBas,nBas),cp(nBas,nBas),P(nBas,nBas),F(nBas,nBas),Fp(nBas,nBas), &
|
||||
J(nBas,nBas),K(nBas,nBas),SigC(nBas,nBas),SigCp(nBas,nBas),SigCm(nBas,nBas),Z(nBas), &
|
||||
OmRPA(nS),XpY_RPA(nS,nS),XmY_RPA(nS,nS),rho_RPA(nBas,nBas,nS), &
|
||||
allocate(eGW(nBas),eOld(nBas),c(nBas,nBas),cp(nBas,nBas),P(nBas,nBas),F(nBas,nBas),Fp(nBas,nBas), &
|
||||
J(nBas,nBas),K(nBas,nBas),SigC(nBas,nBas),SigCp(nBas,nBas),SigCm(nBas,nBas),Z(nBas), &
|
||||
OmRPA(nS),XpY_RPA(nS,nS),XmY_RPA(nS,nS),rho_RPA(nBas,nBas,nS), &
|
||||
error(nBas,nBas),error_diis(nBasSq,max_diis),F_diis(nBasSq,max_diis))
|
||||
|
||||
! Initialization
|
||||
|
|
@ -149,6 +151,7 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSE
|
|||
Conv = 1d0
|
||||
P(:,:) = PHF(:,:)
|
||||
eGW(:) = eHF(:)
|
||||
eOld(:) = eHF(:)
|
||||
c(:,:) = cHF(:,:)
|
||||
F_diis(:,:) = 0d0
|
||||
error_diis(:,:) = 0d0
|
||||
|
|
@ -181,6 +184,7 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSE
|
|||
|
||||
call linear_response(ispin,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI_MO, &
|
||||
OmRPA,rho_RPA,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
|
||||
if(print_W) call print_excitation('RPA@qsGW ',ispin,nS,OmRPA)
|
||||
|
||||
endif
|
||||
|
||||
|
|
@ -211,21 +215,18 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSE
|
|||
|
||||
F(:,:) = Hc(:,:) + J(:,:) + 0.5d0*K(:,:) + SigCp(:,:)
|
||||
|
||||
call matout(nBas,nBAs,SigCp)
|
||||
|
||||
! Compute commutator and convergence criteria
|
||||
|
||||
error = matmul(F,matmul(P,S)) - matmul(matmul(S,P),F)
|
||||
Conv = maxval(abs(error))
|
||||
|
||||
! DIIS extrapolation
|
||||
|
||||
n_diis = min(n_diis+1,max_diis)
|
||||
call DIIS_extrapolation(rcond,nBasSq,nBasSq,n_diis,error_diis,F_diis,error,F)
|
||||
|
||||
! Reset DIIS if required
|
||||
|
||||
if(abs(rcond) < 1d-15) n_diis = 0
|
||||
if(abs(rcond) > 1d-7) then
|
||||
call DIIS_extrapolation(rcond,nBasSq,nBasSq,n_diis,error_diis,F_diis,error,F)
|
||||
else
|
||||
n_diis = 0
|
||||
end if
|
||||
|
||||
! Diagonalize Hamiltonian in AO basis
|
||||
|
||||
|
|
@ -233,6 +234,12 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSE
|
|||
cp(:,:) = Fp(:,:)
|
||||
call diagonalize_matrix(nBas,cp,eGW)
|
||||
c = matmul(X,cp)
|
||||
SigCp = matmul(transpose(c),matmul(SigCp,c))
|
||||
|
||||
! Save quasiparticles energy for next cycle
|
||||
|
||||
Conv = maxval(abs(eGW - eOld))
|
||||
eOld(:) = eGW(:)
|
||||
|
||||
! Compute new density matrix in the AO basis
|
||||
|
||||
|
|
@ -265,7 +272,7 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSE
|
|||
! Print results
|
||||
|
||||
call dipole_moment(nBas,P,nNuc,ZNuc,rNuc,dipole_int_AO,dipole)
|
||||
call print_qsGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,P,T,V,J,K,F,SigCp,Z,ENuc,ET,EV,EJ,Ex,EcGM,EcRPA,EqsGW,dipole)
|
||||
call print_qsGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,SigCp,Z,ENuc,ET,EV,EJ,Ex,EcGM,EcRPA,EqsGW,dipole)
|
||||
|
||||
enddo
|
||||
!------------------------------------------------------------------------
|
||||
|
|
|
|||
|
|
@ -92,6 +92,7 @@ subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOS
|
|||
double precision,allocatable :: c(:,:,:)
|
||||
double precision,allocatable :: cp(:,:,:)
|
||||
double precision,allocatable :: eGW(:,:)
|
||||
double precision,allocatable :: eOld(:,:)
|
||||
double precision,allocatable :: P(:,:,:)
|
||||
double precision,allocatable :: F(:,:,:)
|
||||
double precision,allocatable :: Fp(:,:,:)
|
||||
|
|
@ -154,10 +155,11 @@ subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOS
|
|||
nS_bb = nS(2)
|
||||
nS_sc = nS_aa + nS_bb
|
||||
|
||||
allocate(eGW(nBas,nspin),c(nBas,nBas,nspin),cp(nBas,nBas,nspin),P(nBas,nBas,nspin),F(nBas,nBas,nspin),Fp(nBas,nBas,nspin), &
|
||||
J(nBas,nBas,nspin),K(nBas,nBas,nspin),SigC(nBas,nBas,nspin),SigCp(nBas,nBas,nspin),SigCm(nBas,nBas,nspin), &
|
||||
Z(nBas,nspin),OmRPA(nS_sc),XpY_RPA(nS_sc,nS_sc),XmY_RPA(nS_sc,nS_sc),rho_RPA(nBas,nBas,nS_sc,nspin), &
|
||||
error(nBas,nBas,nspin),error_diis(nBasSq,max_diis,nspin),F_diis(nBasSq,max_diis,nspin))
|
||||
allocate(eGW(nBas,nspin),eOld(nBas,nspin),c(nBas,nBas,nspin),cp(nBas,nBas,nspin),P(nBas,nBas,nspin),F(nBas,nBas,nspin), &
|
||||
Fp(nBas,nBas,nspin),J(nBas,nBas,nspin),K(nBas,nBas,nspin),SigC(nBas,nBas,nspin),SigCp(nBas,nBas,nspin), &
|
||||
SigCm(nBas,nBas,nspin),Z(nBas,nspin),OmRPA(nS_sc),XpY_RPA(nS_sc,nS_sc),XmY_RPA(nS_sc,nS_sc), &
|
||||
rho_RPA(nBas,nBas,nS_sc,nspin),error(nBas,nBas,nspin),error_diis(nBasSq,max_diis,nspin), &
|
||||
F_diis(nBasSq,max_diis,nspin))
|
||||
|
||||
! Initialization
|
||||
|
||||
|
|
@ -167,6 +169,7 @@ subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOS
|
|||
Conv = 1d0
|
||||
P(:,:,:) = PHF(:,:,:)
|
||||
eGW(:,:) = eHF(:,:)
|
||||
eOld(:,:) = eHF(:,:)
|
||||
c(:,:,:) = cHF(:,:,:)
|
||||
F_diis(:,:,:) = 0d0
|
||||
error_diis(:,:,:) = 0d0
|
||||
|
|
@ -268,14 +271,14 @@ subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOS
|
|||
! DIIS extrapolation
|
||||
|
||||
n_diis = min(n_diis+1,max_diis)
|
||||
do is=1,nspin
|
||||
if(nO(is) > 1) call DIIS_extrapolation(rcond(is),nBasSq,nBasSq,n_diis,error_diis(:,1:n_diis,is), &
|
||||
F_diis(:,1:n_diis,is),error(:,:,is),F(:,:,is))
|
||||
end do
|
||||
|
||||
! Reset DIIS if required
|
||||
|
||||
if(minval(rcond(:)) < 1d-15) n_diis = 0
|
||||
if(minval(rcond(:)) > 1d-7) then
|
||||
do is=1,nspin
|
||||
if(nO(is) > 1) call DIIS_extrapolation(rcond(is),nBasSq,nBasSq,n_diis,error_diis(:,1:n_diis,is), &
|
||||
F_diis(:,1:n_diis,is),error(:,:,is),F(:,:,is))
|
||||
end do
|
||||
else
|
||||
n_diis = 0
|
||||
end if
|
||||
|
||||
! Transform Fock matrix in orthogonal basis
|
||||
|
||||
|
|
@ -296,12 +299,23 @@ subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOS
|
|||
c(:,:,is) = matmul(X(:,:),cp(:,:,is))
|
||||
end do
|
||||
|
||||
! Back-transform self-energy
|
||||
|
||||
do is=1,nspin
|
||||
SigCp(:,:,is) = matmul(transpose(c(:,:,is)),matmul(SigCp(:,:,is),c(:,:,is)))
|
||||
end do
|
||||
|
||||
! Compute density matrix
|
||||
|
||||
do is=1,nspin
|
||||
P(:,:,is) = matmul(c(:,1:nO(is),is),transpose(c(:,1:nO(is),is)))
|
||||
end do
|
||||
|
||||
! Save quasiparticles energy for next cycle
|
||||
|
||||
Conv = maxval(abs(eGW(:,:) - eOld(:,:)))
|
||||
eOld(:,:) = eGW(:,:)
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Compute total energy
|
||||
!------------------------------------------------------------------------
|
||||
|
|
|
|||
Loading…
Reference in New Issue