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https://github.com/pfloos/quack
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evGTeh
This commit is contained in:
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4f3b3102d3
commit
1110cd6319
@ -14,6 +14,6 @@
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T F F F F
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T F F F F
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# G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW
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# G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW
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T F F F F F
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T F F F F F
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# G0T0 evGT qsGT ehG0T0
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# G0T0pp evGTpp qsGTpp G0T0eh evGTeh qsGTeh
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T F F T
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T F F T T F
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# * unrestricted version available
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# * unrestricted version available
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@ -1,4 +1,4 @@
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subroutine ehG0T0(doACFDT,exchange_kernel,doXBS,BSE,BSE2,TDA_T,TDA,dBSE,dTDA,evDyn,ppBSE, &
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subroutine G0T0eh(doACFDT,exchange_kernel,doXBS,BSE,BSE2,TDA_T,TDA,dBSE,dTDA,evDyn,ppBSE, &
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singlet,triplet,linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF, &
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singlet,triplet,linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF, &
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ERI_AO,ERI_MO,dipole_int,PHF,cHF,eHF,Vxc,eGT)
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ERI_AO,ERI_MO,dipole_int,PHF,cHF,eHF,Vxc,eGT)
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@ -115,7 +115,7 @@ subroutine ehG0T0(doACFDT,exchange_kernel,doXBS,BSE,BSE2,TDA_T,TDA,dBSE,dTDA,evD
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! Compute spectral weights !
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! Compute spectral weights !
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!--------------------------!
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!--------------------------!
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call ehGT_excitation_density(nBas,nC,nO,nR,nS,ERI_MO,XpY_RPA,XmY_RPA,rhoL_RPA,rhoR_RPA)
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call GTeh_excitation_density(nBas,nC,nO,nR,nS,ERI_MO,XpY_RPA,XmY_RPA,rhoL_RPA,rhoR_RPA)
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!------------------------!
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!------------------------!
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! Compute GW self-energy !
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! Compute GW self-energy !
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@ -130,8 +130,8 @@ subroutine ehG0T0(doACFDT,exchange_kernel,doXBS,BSE,BSE2,TDA_T,TDA,dBSE,dTDA,evD
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else
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else
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call ehGT_self_energy_diag(eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rhoL_RPA,rhoR_RPA,EcGM,SigC)
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call GTeh_self_energy_diag(eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rhoL_RPA,rhoR_RPA,EcGM,SigC)
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call ehGT_renormalization_factor(eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rhoL_RPA,rhoR_RPA,Z)
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call GTeh_renormalization_factor(eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rhoL_RPA,rhoR_RPA,Z)
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end if
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end if
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@ -172,7 +172,7 @@ subroutine ehG0T0(doACFDT,exchange_kernel,doXBS,BSE,BSE2,TDA_T,TDA,dBSE,dTDA,evD
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! Dump results !
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! Dump results !
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!--------------!
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!--------------!
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call print_ehG0T0(nBas,nO,eHF,ENuc,ERHF,SigC,Z,eGT,EcRPA,EcGM)
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call print_G0T0eh(nBas,nO,eHF,ENuc,ERHF,SigC,Z,eGT,EcRPA,EcGM)
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! Deallocate memory
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! Deallocate memory
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@ -1,4 +1,4 @@
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subroutine ehGT_excitation_density(nBas,nC,nO,nR,nS,ERI,XpY,XmY,rhoL,rhoR)
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subroutine GTeh_excitation_density(nBas,nC,nO,nR,nS,ERI,XpY,XmY,rhoL,rhoR)
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! Compute excitation densities
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! Compute excitation densities
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@ -1,4 +1,4 @@
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subroutine ehGT_renormalization_factor(eta,nBas,nC,nO,nV,nR,nS,e,Om,rhoL,rhoR,Z)
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subroutine GTeh_renormalization_factor(eta,nBas,nC,nO,nV,nR,nS,e,Om,rhoL,rhoR,Z)
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! Compute renormalization factor for GW
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! Compute renormalization factor for GW
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@ -1,4 +1,4 @@
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subroutine ehGT_self_energy_diag(eta,nBas,nC,nO,nV,nR,nS,e,Om,rhoL,rhoR,EcGM,SigC)
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subroutine GTeh_self_energy_diag(eta,nBas,nC,nO,nV,nR,nS,e,Om,rhoL,rhoR,EcGM,SigC)
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! Compute diagonal of the correlation part of the self-energy
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! Compute diagonal of the correlation part of the self-energy
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321
src/GT/evGTeh.f90
Normal file
321
src/GT/evGTeh.f90
Normal file
@ -0,0 +1,321 @@
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subroutine evGTeh(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,BSE2,TDA_T,TDA,dBSE,dTDA,evDyn,ppBSE, &
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singlet,triplet,linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int,PHF, &
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cHF,eHF,Vxc,eG0T0)
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! Perform self-consistent eigenvalue-only ehGT 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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double precision,intent(in) :: ENuc
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double precision,intent(in) :: ERHF
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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_T
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logical,intent(in) :: TDA
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logical,intent(in) :: dBSE
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logical,intent(in) :: dTDA
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logical,intent(in) :: evDyn
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logical,intent(in) :: ppBSE
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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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logical,intent(in) :: regularize
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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) :: PHF(nBas,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) :: Vxc(nBas)
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double precision,intent(in) :: eG0T0(nBas)
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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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! Local variables
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logical :: linear_mixing
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integer :: ispin
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integer :: nSCF
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integer :: n_diis
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integer :: i,a,jb,p
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double precision :: rcond
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double precision :: Conv
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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 :: EcppBSE(nspin)
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double precision :: EcGM
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double precision :: alpha
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double precision :: Dpijb,Dpajb
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double precision,allocatable :: error_diis(:,:)
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double precision,allocatable :: e_diis(:,:)
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double precision,allocatable :: eGT(:)
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double precision,allocatable :: eOld(:)
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double precision,allocatable :: Z(:)
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double precision,allocatable :: SigX(:)
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double precision,allocatable :: SigC(:)
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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 :: rhoL_RPA(:,:,:)
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double precision,allocatable :: rhoR_RPA(:,:,:)
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double precision,allocatable :: eGTlin(:)
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! Hello world
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write(*,*)
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write(*,*)'************************************************'
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write(*,*)'| Self-consistent evGTeh calculation |'
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write(*,*)'************************************************'
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write(*,*)
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! TDA for T
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if(TDA_T) then
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write(*,*) 'Tamm-Dancoff approximation for eh T-matrix!'
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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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! Linear mixing
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linear_mixing = .false.
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alpha = 0.2d0
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! Memory allocation
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allocate(eGT(nBas),eOld(nBas),Z(nBas),SigX(nBas),SigC(nBas),OmRPA(nS),XpY_RPA(nS,nS),XmY_RPA(nS,nS), &
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rhoL_RPA(nBas,nBas,nS),rhoR_RPA(nBas,nBas,nS),error_diis(nBas,max_diis),e_diis(nBas,max_diis),eGTlin(nBas))
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! Compute the exchange part of the self-energy
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call self_energy_exchange_diag(nBas,cHF,PHF,ERI_AO,SigX)
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! Initialization
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nSCF = 0
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ispin = 3
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n_diis = 0
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Conv = 1d0
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e_diis(:,:) = 0d0
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error_diis(:,:) = 0d0
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eGT(:) = eG0T0(:)
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eOld(:) = eGT(:)
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Z(:) = 1d0
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rcond = 0d0
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!------------------------------------------------------------------------
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! Main loop
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!------------------------------------------------------------------------
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do while(Conv > thresh .and. nSCF <= maxSCF)
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! Compute screening
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call linear_response(ispin,.false.,TDA_T,eta,nBas,nC,nO,nV,nR,nS,1d0,eGT,ERI_MO, &
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EcRPA,OmRPA,XpY_RPA,XmY_RPA)
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! Compute spectral weights
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call GTeh_excitation_density(nBas,nC,nO,nR,nS,ERI_MO,XpY_RPA,XmY_RPA,rhoL_RPA,rhoR_RPA)
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! Compute correlation part of the self-energy
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if(regularize) then
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! call regularized_self_energy_correlation_diag(COHSEX,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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else
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call GTeh_self_energy_diag(eta,nBas,nC,nO,nV,nR,nS,eGT,OmRPA,rhoL_RPA,rhoR_RPA,EcGM,SigC)
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call GTeh_renormalization_factor(eta,nBas,nC,nO,nV,nR,nS,eGT,OmRPA,rhoL_RPA,rhoR_RPA,Z)
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end if
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! Solve the quasi-particle equation
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eGTlin(:) = eHF(:) + 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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eGT(:) = eGTlin(:)
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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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!
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! call QP_graph(nBas,nC,nO,nV,nR,nS,eta,eHF,SigX,Vxc,OmRPA,rho_RPA,eGWlin,eGW,regularize)
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end if
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! Convergence criteria
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Conv = maxval(abs(eGT - eOld))
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! Print results
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call print_evGTeh(nBas,nO,nSCF,Conv,eHF,ENuc,ERHF,SigC,Z,eGT,EcRPA,EcGM)
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! Linear mixing or DIIS extrapolation
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if(linear_mixing) then
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eGT(:) = alpha*eGT(:) + (1d0 - alpha)*eOld(:)
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else
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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,nBas,nBas,n_diis,error_diis,e_diis,eGT-eOld,eGT)
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else
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n_diis = 0
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end if
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end if
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! Save quasiparticles energy for next cycle
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eOld(:) = eGT(:)
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! Increment
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nSCF = nSCF + 1
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end do
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!------------------------------------------------------------------------
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! End main loop
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!------------------------------------------------------------------------
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! Did it actually converge?
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if(nSCF == maxSCF+1) then
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write(*,*)
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write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!'
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write(*,*)' Convergence failed '
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write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!'
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write(*,*)
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stop
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end if
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! Deallocate memory
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deallocate(eOld,Z,SigC,OmRPA,XpY_RPA,XmY_RPA,rhoL_RPA,rhoR_RPA,error_diis,e_diis)
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! Perform BSE calculation
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! if(BSE) then
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! call Bethe_Salpeter(BSE2,TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,dipole_int,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@evGW correlation energy (singlet) =',EcBSE(1)
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! write(*,'(2X,A50,F20.10)') 'Tr@BSE@evGW correlation energy (triplet) =',EcBSE(2)
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! write(*,'(2X,A50,F20.10)') 'Tr@BSE@evGW correlation energy =',EcBSE(1) + EcBSE(2)
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! write(*,'(2X,A50,F20.10)') 'Tr@BSE@evGW 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 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)
|
||||||
|
|
||||||
|
! write(*,*)
|
||||||
|
! write(*,*)'-------------------------------------------------------------------------------'
|
||||||
|
! write(*,'(2X,A50,F20.10)') 'AC@BSE@evGW correlation energy (singlet) =',EcAC(1)
|
||||||
|
! write(*,'(2X,A50,F20.10)') 'AC@BSE@evGW correlation energy (triplet) =',EcAC(2)
|
||||||
|
! write(*,'(2X,A50,F20.10)') 'AC@BSE@evGW correlation energy =',EcAC(1) + EcAC(2)
|
||||||
|
! write(*,'(2X,A50,F20.10)') 'AC@BSE@evGW total energy =',ENuc + ERHF + EcAC(1) + EcAC(2)
|
||||||
|
! write(*,*)'-------------------------------------------------------------------------------'
|
||||||
|
! write(*,*)
|
||||||
|
|
||||||
|
! end if
|
||||||
|
|
||||||
|
! end if
|
||||||
|
|
||||||
|
! if(ppBSE) then
|
||||||
|
|
||||||
|
! call Bethe_Salpeter_pp(TDA_W,TDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,dipole_int,eHF,eGW,EcppBSE)
|
||||||
|
|
||||||
|
! write(*,*)
|
||||||
|
! write(*,*)'-------------------------------------------------------------------------------'
|
||||||
|
! write(*,'(2X,A50,F20.10)') 'Tr@ppBSE@G0W0 correlation energy (singlet) =',EcppBSE(1)
|
||||||
|
! write(*,'(2X,A50,F20.10)') 'Tr@ppBSE@G0W0 correlation energy (triplet) =',3d0*EcppBSE(2)
|
||||||
|
! write(*,'(2X,A50,F20.10)') 'Tr@ppBSE@G0W0 correlation energy =',EcppBSE(1) + 3d0*EcppBSE(2)
|
||||||
|
! write(*,'(2X,A50,F20.10)') 'Tr@ppBSE@G0W0 total energy =',ENuc + ERHF + EcppBSE(1) + 3d0*EcppBSE(2)
|
||||||
|
! write(*,*)'-------------------------------------------------------------------------------'
|
||||||
|
! write(*,*)
|
||||||
|
|
||||||
|
! nBas2 = 2*nBas
|
||||||
|
! nO2 = 2*nO
|
||||||
|
! nV2 = 2*nV
|
||||||
|
! nC2 = 2*nC
|
||||||
|
! nR2 = 2*nR
|
||||||
|
! nS2 = nO2*nV2
|
||||||
|
!
|
||||||
|
! allocate(seHF(nBas2),seGW(nBas2),sERI(nBas2,nBas2,nBas2,nBas2))
|
||||||
|
!
|
||||||
|
! call spatial_to_spin_MO_energy(nBas,eHF,nBas2,seHF)
|
||||||
|
! call spatial_to_spin_MO_energy(nBas,eGW,nBas2,seGW)
|
||||||
|
! call spatial_to_spin_ERI(nBas,ERI_MO,nBas2,sERI)
|
||||||
|
!
|
||||||
|
! call Bethe_Salpeter_pp_so(TDA_W,TDA,singlet,triplet,eta,nBas2,nC2,nO2,nV2,nR2,nS2,sERI,dipole_int,seHF,seGW,EcppBSE)
|
||||||
|
|
||||||
|
! end if
|
||||||
|
|
||||||
|
end subroutine
|
||||||
@ -1,4 +1,4 @@
|
|||||||
subroutine print_ehG0T0(nBas,nO,eHF,ENuc,ERHF,SigC,Z,eGT,EcRPA,EcGM)
|
subroutine print_G0T0eh(nBas,nO,eHF,ENuc,ERHF,SigC,Z,eGT,EcRPA,EcGM)
|
||||||
|
|
||||||
! Print one-electron energies and other stuff for G0W0
|
! Print one-electron energies and other stuff for G0W0
|
||||||
|
|
||||||
@ -27,7 +27,7 @@ subroutine print_ehG0T0(nBas,nO,eHF,ENuc,ERHF,SigC,Z,eGT,EcRPA,EcGM)
|
|||||||
! Dump results
|
! Dump results
|
||||||
|
|
||||||
write(*,*)'-------------------------------------------------------------------------------'
|
write(*,*)'-------------------------------------------------------------------------------'
|
||||||
write(*,*)' One-shot eh G0T0 calculation'
|
write(*,*)' One-shot G0T0eh calculation'
|
||||||
write(*,*)'-------------------------------------------------------------------------------'
|
write(*,*)'-------------------------------------------------------------------------------'
|
||||||
write(*,'(1X,A1,1X,A3,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X)') &
|
write(*,'(1X,A1,1X,A3,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X)') &
|
||||||
'|','#','|','e_HF (eV)','|','Sig_c (eV)','|','Z','|','e_QP (eV)','|'
|
'|','#','|','e_HF (eV)','|','Sig_c (eV)','|','Z','|','e_QP (eV)','|'
|
||||||
@ -39,14 +39,14 @@ subroutine print_ehG0T0(nBas,nO,eHF,ENuc,ERHF,SigC,Z,eGT,EcRPA,EcGM)
|
|||||||
enddo
|
enddo
|
||||||
|
|
||||||
write(*,*)'-------------------------------------------------------------------------------'
|
write(*,*)'-------------------------------------------------------------------------------'
|
||||||
write(*,'(2X,A30,F15.6,A3)') 'ehG0T0 HOMO energy:',eGT(HOMO)*HaToeV,' eV'
|
write(*,'(2X,A30,F15.6,A3)') 'G0T0eh HOMO energy:',eGT(HOMO)*HaToeV,' eV'
|
||||||
write(*,'(2X,A30,F15.6,A3)') 'ehG0T0 LUMO energy:',eGT(LUMO)*HaToeV,' eV'
|
write(*,'(2X,A30,F15.6,A3)') 'G0T0eh LUMO energy:',eGT(LUMO)*HaToeV,' eV'
|
||||||
write(*,'(2X,A30,F15.6,A3)') 'ehG0T0 HOMO-LUMO gap :',Gap*HaToeV,' eV'
|
write(*,'(2X,A30,F15.6,A3)') 'G0T0eh HOMO-LUMO gap :',Gap*HaToeV,' eV'
|
||||||
write(*,*)'-------------------------------------------------------------------------------'
|
write(*,*)'-------------------------------------------------------------------------------'
|
||||||
write(*,'(2X,A30,F15.6,A3)') 'RPA@ehG0T0 total energy :',ENuc + ERHF + EcRPA,' au'
|
write(*,'(2X,A30,F15.6,A3)') 'RPA@G0T0eh total energy :',ENuc + ERHF + EcRPA,' au'
|
||||||
write(*,'(2X,A30,F15.6,A3)') 'RPA@ehG0T0 correlation energy:',EcRPA,' au'
|
write(*,'(2X,A30,F15.6,A3)') 'RPA@G0T0eh correlation energy:',EcRPA,' au'
|
||||||
write(*,'(2X,A30,F15.6,A3)') 'GM@ehG0T0 total energy :',ENuc + ERHF + EcGM,' au'
|
write(*,'(2X,A30,F15.6,A3)') 'GM@G0T0eh total energy :',ENuc + ERHF + EcGM,' au'
|
||||||
write(*,'(2X,A30,F15.6,A3)') 'GM@ehG0T0 correlation energy:',EcGM,' au'
|
write(*,'(2X,A30,F15.6,A3)') 'GM@G0T0eh correlation energy:',EcGM,' au'
|
||||||
write(*,*)'-------------------------------------------------------------------------------'
|
write(*,*)'-------------------------------------------------------------------------------'
|
||||||
write(*,*)
|
write(*,*)
|
||||||
|
|
||||||
61
src/GT/print_evGTeh.f90
Normal file
61
src/GT/print_evGTeh.f90
Normal file
@ -0,0 +1,61 @@
|
|||||||
|
subroutine print_evGTeh(nBas,nO,nSCF,Conv,eHF,ENuc,ERHF,SigC,Z,eGT,EcRPA,EcGM)
|
||||||
|
|
||||||
|
! Print one-electron energies and other stuff for evGTeh
|
||||||
|
|
||||||
|
implicit none
|
||||||
|
include 'parameters.h'
|
||||||
|
|
||||||
|
integer,intent(in) :: nBas,nO,nSCF
|
||||||
|
double precision,intent(in) :: ENuc
|
||||||
|
double precision,intent(in) :: ERHF
|
||||||
|
double precision,intent(in) :: Conv
|
||||||
|
double precision,intent(in) :: eHF(nBas)
|
||||||
|
double precision,intent(in) :: SigC(nBas)
|
||||||
|
double precision,intent(in) :: Z(nBas)
|
||||||
|
double precision,intent(in) :: eGT(nBas)
|
||||||
|
double precision,intent(in) :: EcRPA
|
||||||
|
double precision,intent(in) :: EcGM
|
||||||
|
|
||||||
|
integer :: p,HOMO,LUMO
|
||||||
|
double precision :: Gap
|
||||||
|
|
||||||
|
! HOMO and LUMO
|
||||||
|
|
||||||
|
HOMO = nO
|
||||||
|
LUMO = HOMO + 1
|
||||||
|
Gap = eGT(LUMO)-eGT(HOMO)
|
||||||
|
|
||||||
|
! Dump results
|
||||||
|
|
||||||
|
write(*,*)'-------------------------------------------------------------------------------'
|
||||||
|
if(nSCF < 10) then
|
||||||
|
write(*,'(1X,A21,I1,A3,I1,A12)')' Self-consistent evG',nSCF,'Teh',nSCF,' calculation'
|
||||||
|
else
|
||||||
|
write(*,'(1X,A21,I2,A3,I2,A12)')' Self-consistent evG',nSCF,'Teh',nSCF,' calculation'
|
||||||
|
endif
|
||||||
|
write(*,*)'-------------------------------------------------------------------------------'
|
||||||
|
write(*,'(1X,A1,1X,A3,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X)') &
|
||||||
|
'|','#','|','e_HF (eV)','|','Sigma_c (eV)','|','Z','|','e_QP (eV)','|'
|
||||||
|
write(*,*)'-------------------------------------------------------------------------------'
|
||||||
|
|
||||||
|
do p=1,nBas
|
||||||
|
write(*,'(1X,A1,1X,I3,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X)') &
|
||||||
|
'|',p,'|',eHF(p)*HaToeV,'|',SigC(p)*HaToeV,'|',Z(p),'|',eGT(p)*HaToeV,'|'
|
||||||
|
enddo
|
||||||
|
|
||||||
|
write(*,*)'-------------------------------------------------------------------------------'
|
||||||
|
write(*,'(2X,A10,I3)') 'Iteration ',nSCF
|
||||||
|
write(*,'(2X,A14,F15.5)')'Convergence = ',Conv
|
||||||
|
write(*,*)'-------------------------------------------------------------------------------'
|
||||||
|
write(*,'(2X,A30,F15.6,A3)') 'evGTeh HOMO energy:',eGT(HOMO)*HaToeV,' eV'
|
||||||
|
write(*,'(2X,A30,F15.6,A3)') 'evGTeh LUMO energy:',eGT(LUMO)*HaToeV,' eV'
|
||||||
|
write(*,'(2X,A30,F15.6,A3)') 'evGTeh HOMO-LUMO gap :',Gap*HaToeV,' eV'
|
||||||
|
write(*,*)'-------------------------------------------------------------------------------'
|
||||||
|
write(*,'(2X,A30,F15.6,A3)') 'RPA@evGTeh total energy :',ENuc + ERHF + EcRPA,' au'
|
||||||
|
write(*,'(2X,A30,F15.6,A3)') 'RPA@evGTeh correlation energy:',EcRPA,' au'
|
||||||
|
write(*,'(2X,A30,F15.6,A3)') 'GM@evGTeh total energy :',ENuc + ERHF + EcGM,' au'
|
||||||
|
write(*,'(2X,A30,F15.6,A3)') 'GM@evGTeh correlation energy:',EcGM,' au'
|
||||||
|
write(*,*)'-------------------------------------------------------------------------------'
|
||||||
|
write(*,*)
|
||||||
|
|
||||||
|
end subroutine
|
||||||
@ -16,8 +16,8 @@ program QuAcK
|
|||||||
logical :: doADC
|
logical :: doADC
|
||||||
logical :: doG0F2,doevGF2,doqsGF2,doG0F3,doevGF3
|
logical :: doG0F2,doevGF2,doqsGF2,doG0F3,doevGF3
|
||||||
logical :: doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW
|
logical :: doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW
|
||||||
logical :: doG0T0,doevGT,doqsGT
|
logical :: doG0T0pp,doevGTpp,doqsGTpp
|
||||||
logical :: doehG0T0
|
logical :: doG0T0eh,doevGTeh,doqsGTeh
|
||||||
|
|
||||||
integer :: nNuc,nBas,nBasCABS
|
integer :: nNuc,nBas,nBasCABS
|
||||||
integer :: nEl(nspin)
|
integer :: nEl(nspin)
|
||||||
@ -170,8 +170,8 @@ program QuAcK
|
|||||||
doG0F3,doevGF3, &
|
doG0F3,doevGF3, &
|
||||||
doG0W0,doevGW,doqsGW,doSRGqsGW, &
|
doG0W0,doevGW,doqsGW,doSRGqsGW, &
|
||||||
doufG0W0,doufGW, &
|
doufG0W0,doufGW, &
|
||||||
doG0T0,doevGT,doqsGT, &
|
doG0T0pp,doevGTpp,doqsGTpp, &
|
||||||
doehG0T0)
|
doG0T0eh,doevGTeh,doqsGTeh)
|
||||||
|
|
||||||
! Read options for methods
|
! Read options for methods
|
||||||
|
|
||||||
@ -1131,7 +1131,7 @@ program QuAcK
|
|||||||
|
|
||||||
eG0T0(:,:) = eHF(:,:)
|
eG0T0(:,:) = eHF(:,:)
|
||||||
|
|
||||||
if(doG0T0) then
|
if(doG0T0pp) then
|
||||||
|
|
||||||
call cpu_time(start_G0T0)
|
call cpu_time(start_G0T0)
|
||||||
|
|
||||||
@ -1164,7 +1164,7 @@ program QuAcK
|
|||||||
! Perform evGT calculatiom
|
! Perform evGT calculatiom
|
||||||
!------------------------------------------------------------------------
|
!------------------------------------------------------------------------
|
||||||
|
|
||||||
if(doevGT) then
|
if(doevGTpp) then
|
||||||
|
|
||||||
call cpu_time(start_evGT)
|
call cpu_time(start_evGT)
|
||||||
|
|
||||||
@ -1197,7 +1197,7 @@ program QuAcK
|
|||||||
! Perform qsGT calculation
|
! Perform qsGT calculation
|
||||||
!------------------------------------------------------------------------
|
!------------------------------------------------------------------------
|
||||||
|
|
||||||
if(doqsGT) then
|
if(doqsGTpp) then
|
||||||
|
|
||||||
call cpu_time(start_qsGT)
|
call cpu_time(start_qsGT)
|
||||||
|
|
||||||
@ -1225,22 +1225,22 @@ program QuAcK
|
|||||||
end if
|
end if
|
||||||
|
|
||||||
!------------------------------------------------------------------------
|
!------------------------------------------------------------------------
|
||||||
! Perform ehG0T0 calculatiom
|
! Perform G0T0eh calculatiom
|
||||||
!------------------------------------------------------------------------
|
!------------------------------------------------------------------------
|
||||||
|
|
||||||
eG0T0(:,:) = eHF(:,:)
|
eG0T0(:,:) = eHF(:,:)
|
||||||
|
|
||||||
if(doehG0T0) then
|
if(doG0T0eh) then
|
||||||
|
|
||||||
call cpu_time(start_G0T0)
|
call cpu_time(start_G0T0)
|
||||||
|
|
||||||
if(unrestricted) then
|
if(unrestricted) then
|
||||||
|
|
||||||
print*,'!!! ehG0T0 NYI at the unrestricted level !!!'
|
print*,'!!! eh G0T0 NYI at the unrestricted level !!!'
|
||||||
|
|
||||||
else
|
else
|
||||||
|
|
||||||
call ehG0T0(doACFDT,exchange_kernel,doXBS,BSE,BSE2,TDA_W,TDA,dBSE,dTDA,evDyn,ppBSE,singlet,triplet, &
|
call G0T0eh(doACFDT,exchange_kernel,doXBS,BSE,BSE2,TDA_W,TDA,dBSE,dTDA,evDyn,ppBSE,singlet,triplet, &
|
||||||
linGW,eta_GW,regGW,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,eHF,Vxc,eG0T0)
|
linGW,eta_GW,regGW,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,eHF,Vxc,eG0T0)
|
||||||
|
|
||||||
end if
|
end if
|
||||||
@ -1253,6 +1253,29 @@ program QuAcK
|
|||||||
|
|
||||||
end if
|
end if
|
||||||
|
|
||||||
|
!------------------------------------------------------------------------
|
||||||
|
! Perform evGTeh calculation
|
||||||
|
!------------------------------------------------------------------------
|
||||||
|
|
||||||
|
if(doevGTeh) then
|
||||||
|
|
||||||
|
call cpu_time(start_evGT)
|
||||||
|
if(unrestricted) then
|
||||||
|
|
||||||
|
else
|
||||||
|
|
||||||
|
call evGTeh(maxSCF_GT,thresh_GT,n_diis_GT,doACFDT,exchange_kernel,doXBS, &
|
||||||
|
BSE,BSE2,TDA_W,TDA,dBSE,dTDA,evDyn,ppBSE,singlet,triplet,linGT,eta_GT,regGT, &
|
||||||
|
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,eHF,Vxc,eG0T0)
|
||||||
|
end if
|
||||||
|
call cpu_time(end_evGT)
|
||||||
|
|
||||||
|
t_evGT = end_evGT - start_evGT
|
||||||
|
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for evGT = ',t_evGT,' seconds'
|
||||||
|
write(*,*)
|
||||||
|
|
||||||
|
end if
|
||||||
|
|
||||||
!------------------------------------------------------------------------
|
!------------------------------------------------------------------------
|
||||||
! Compute FCI
|
! Compute FCI
|
||||||
!------------------------------------------------------------------------
|
!------------------------------------------------------------------------
|
||||||
|
|||||||
@ -8,8 +8,8 @@ subroutine read_methods(doRHF,doUHF,doKS,doMOM, &
|
|||||||
doG0F3,doevGF3, &
|
doG0F3,doevGF3, &
|
||||||
doG0W0,doevGW,doqsGW,doSRGqsGW, &
|
doG0W0,doevGW,doqsGW,doSRGqsGW, &
|
||||||
doufG0W0,doufGW, &
|
doufG0W0,doufGW, &
|
||||||
doG0T0,doevGT,doqsGT, &
|
doG0T0pp,doevGTpp,doqsGTpp, &
|
||||||
doehG0T0)
|
doG0T0eh,doevGTeh,doqsGTeh)
|
||||||
|
|
||||||
! Read desired methods
|
! Read desired methods
|
||||||
|
|
||||||
@ -25,8 +25,8 @@ subroutine read_methods(doRHF,doUHF,doKS,doMOM, &
|
|||||||
logical,intent(out) :: doRPA,doRPAx,docrRPA,doppRPA
|
logical,intent(out) :: doRPA,doRPAx,docrRPA,doppRPA
|
||||||
logical,intent(out) :: doG0F2,doevGF2,doqsGF2,doG0F3,doevGF3
|
logical,intent(out) :: doG0F2,doevGF2,doqsGF2,doG0F3,doevGF3
|
||||||
logical,intent(out) :: doG0W0,doevGW,doqsGW,doSRGqsGW,doufG0W0,doufGW
|
logical,intent(out) :: doG0W0,doevGW,doqsGW,doSRGqsGW,doufG0W0,doufGW
|
||||||
logical,intent(out) :: doG0T0,doevGT,doqsGT
|
logical,intent(out) :: doG0T0pp,doevGTpp,doqsGTpp
|
||||||
logical,intent(out) :: doehG0T0
|
logical,intent(out) :: doG0T0eh,doevGTeh,doqsGTeh
|
||||||
|
|
||||||
! Local variables
|
! Local variables
|
||||||
|
|
||||||
@ -81,9 +81,12 @@ subroutine read_methods(doRHF,doUHF,doKS,doMOM, &
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doufG0W0 = .false.
|
doufG0W0 = .false.
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doufGW = .false.
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doufGW = .false.
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|
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||||||
doG0T0 = .false.
|
doG0T0pp = .false.
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doevGT = .false.
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doevGTpp = .false.
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doqsGT = .false.
|
doqsGTpp = .false.
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|
doG0T0eh = .false.
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||||||
|
doevGTeh = .false.
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||||||
|
doqsGTeh = .false.
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||||||
|
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! Read mean-field methods
|
! Read mean-field methods
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|
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@ -161,11 +164,13 @@ subroutine read_methods(doRHF,doUHF,doKS,doMOM, &
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! Read GT methods
|
! Read GT methods
|
||||||
|
|
||||||
read(1,*)
|
read(1,*)
|
||||||
read(1,*) answer1,answer2,answer3,answer4
|
read(1,*) answer1,answer2,answer3,answer4,answer5,answer6
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||||||
if(answer1 == 'T') doG0T0 = .true.
|
if(answer1 == 'T') doG0T0pp = .true.
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if(answer2 == 'T') doevGT = .true.
|
if(answer2 == 'T') doevGTpp = .true.
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||||||
if(answer3 == 'T') doqsGT = .true.
|
if(answer3 == 'T') doqsGTpp = .true.
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if(answer4 == 'T') doehG0T0 = .true.
|
if(answer4 == 'T') doG0T0eh = .true.
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||||||
|
if(answer5 == 'T') doevGTeh = .true.
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||||||
|
if(answer6 == 'T') doqsGTeh = .true.
|
||||||
|
|
||||||
! Close file with geometry specification
|
! Close file with geometry specification
|
||||||
|
|
||||||
|
|||||||
Loading…
Reference in New Issue
Block a user