mirror of
https://github.com/pfloos/quack
synced 2024-06-02 03:15:31 +02:00
remove SOSEX
This commit is contained in:
parent
812721e5d9
commit
490dd13c0d
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@ -8,8 +8,8 @@
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F T F T T
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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 0 F
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# GW: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W reg
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256 0.00001 T 5 T 0.0 F F F F
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# GW: maxSCF thresh DIIS n_diis lin eta COHSEX TDA_W reg
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256 0.00001 T 5 T 0.0 F F F
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# GT: maxSCF thresh DIIS n_diis lin eta TDA_T reg
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256 0.00001 T 5 T 0.1 F F
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# ACFDT: AC Kx XBS
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@ -1,197 +0,0 @@
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subroutine G0W0_SOSEX(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta, &
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nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int,PHF,cHF,eHF,Vxc,eSOSEX)
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! Perform the SOSEX extension of G0W0
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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) :: 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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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) :: 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(nspin)
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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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! Output variables
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double precision :: eSOSEX(nBas)
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! Hello world
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write(*,*)
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write(*,*)'************************************************'
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write(*,*)'| One-shot SOSEX 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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! 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(SigC(nBas),SigX(nBas),Z(nBas),OmRPA(nS,nspin),XpY_RPA(nS,nS,nspin),XmY_RPA(nS,nS,nspin),rho_RPA(nBas,nBas,nS,nspin))
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!-------------------!
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! Compute screening !
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!-------------------!
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do ispin=1,nspin
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call linear_response(ispin,.true.,TDA_W,eta,nBas,nC,nO,nV,nR,nS,1d0,eHF,ERI_MO, &
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EcRPA(ispin),OmRPA(:,ispin),XpY_RPA(:,:,ispin),XmY_RPA(:,:,ispin))
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if(print_W) call print_excitation('RPA@HF ',ispin,nS,OmRPA(:,ispin))
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end do
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!--------------------------!
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! Compute spectral weights !
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!--------------------------!
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call excitation_density_SOSEX(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_SOSEX_diag(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_SOSEX(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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eSOSEX(:) = eHF(:) + Z(:)*(SigX(:) + SigC(:) - Vxc(:))
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! Compute the RPA correlation energy
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do ispin=1,nspin
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call linear_response(ispin,.true.,TDA_W,eta,nBas,nC,nO,nV,nR,nS,1d0,eSOSEX,ERI_MO, &
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EcRPA(ispin),OmRPA(:,ispin),XpY_RPA(:,:,ispin),XmY_RPA(:,:,ispin))
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end do
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!--------------!
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! Dump results !
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!--------------!
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call print_SOSEX(nBas,nO,eHF,ENuc,ERHF,SigC,Z,eSOSEX,EcRPA,EcGM)
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! Deallocate memory
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deallocate(SigC,Z,OmRPA,XpY_RPA,XmY_RPA,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,eSOSEX,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@SOSEX correlation energy (singlet) =',EcBSE(1)
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write(*,'(2X,A50,F20.10)') 'Tr@BSE@SOSEX correlation energy (triplet) =',EcBSE(2)
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write(*,'(2X,A50,F20.10)') 'Tr@BSE@SOSEX correlation energy =',EcBSE(1) + EcBSE(2)
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write(*,'(2X,A50,F20.10)') 'Tr@BSE@SOSEX 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@SOSEX 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,eSOSEX,EcAC)
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write(*,*)
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,'(2X,A50,F20.10)') 'AC@BSE@SOSEX correlation energy (singlet) =',EcAC(1)
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write(*,'(2X,A50,F20.10)') 'AC@BSE@SOSEX correlation energy (triplet) =',EcAC(2)
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write(*,'(2X,A50,F20.10)') 'AC@BSE@SOSEX correlation energy =',EcAC(1) + EcAC(2)
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write(*,'(2X,A50,F20.10)') 'AC@BSE@SOSEX 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_SOSEX
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@ -1,67 +0,0 @@
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subroutine excitation_density_SOSEX(nBas,nC,nO,nR,nS,ERI,XpY,rho)
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! Compute excitation densities for SOSEX
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implicit none
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include 'parameters.h'
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! Input variables
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integer,intent(in) :: nBas
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integer,intent(in) :: nC
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integer,intent(in) :: nO
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integer,intent(in) :: nR
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integer,intent(in) :: nS
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: XpY(nS,nS,nspin)
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! Local variables
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integer :: ispin
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integer :: p,q
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integer :: i,a,j,b
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integer :: ia,jb
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! Output variables
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double precision,intent(out) :: rho(nBas,nBas,nS,nspin)
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rho(:,:,:,:) = 0d0
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! Singlet part
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ispin = 1
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do ia=1,nS
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do p=nC+1,nBas-nR
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do q=nC+1,nBas-nR
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jb = 0
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do j=nC+1,nO
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do b=nO+1,nBas-nR
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jb = jb + 1
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rho(p,q,ia,ispin) = rho(p,q,ia,ispin) + ERI(p,j,q,b)*XpY(ia,jb,ispin)
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enddo
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enddo
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enddo
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enddo
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enddo
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! Triplet part
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ispin = 2
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do ia=1,nS
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do p=nC+1,nBas-nR
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do q=nC+1,nBas-nR
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jb = 0
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do j=nC+1,nO
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do b=nO+1,nBas-nR
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jb = jb + 1
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rho(p,q,ia,ispin) = rho(p,q,ia,ispin) + (ERI(p,j,q,b) - ERI(p,j,b,q))*XpY(ia,jb,ispin)
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enddo
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enddo
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enddo
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enddo
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enddo
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end subroutine excitation_density_SOSEX
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@ -1,55 +0,0 @@
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subroutine print_SOSEX(nBas,nO,eHF,ENuc,ERHF,SigC,Z,eSOSEX,EcRPA,EcGM)
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! Print one-electron energies and other stuff for SOSEX
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implicit none
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include 'parameters.h'
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integer,intent(in) :: nBas,nO
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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) :: EcRPA
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double precision,intent(in) :: EcGM
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double precision,intent(in) :: eHF(nBas)
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double precision,intent(in) :: SigC(nBas)
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double precision,intent(in) :: Z(nBas)
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double precision,intent(in) :: eSOSEX(nBas)
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integer :: p,HOMO,LUMO
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double precision :: Gap
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! HOMO and LUMO
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HOMO = nO
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LUMO = HOMO + 1
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Gap = eSOSEX(LUMO)-eSOSEX(HOMO)
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! Dump results
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)' One-shot SOSEX calculation '
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,'(1X,A1,1X,A3,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X)') &
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'|','#','|','e_HF (eV)','|','Sig_c (eV)','|','Z','|','e_QP (eV)','|'
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write(*,*)'-------------------------------------------------------------------------------'
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do p=1,nBas
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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)') &
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'|',p,'|',eHF(p)*HaToeV,'|',SigC(p)*HaToeV,'|',Z(p),'|',eSOSEX(p)*HaToeV,'|'
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enddo
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,'(2X,A30,F15.6,A3)') 'SOSEX HOMO energy:',eSOSEX(HOMO)*HaToeV,' eV'
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write(*,'(2X,A30,F15.6,A3)') 'SOSEX LUMO energy:',eSOSEX(LUMO)*HaToeV,' eV'
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write(*,'(2X,A30,F15.6,A3)') 'SOSEX HOMO-LUMO gap :',Gap*HaToeV,' eV'
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,'(2X,A30,F15.6,A3)') 'RPA@SOSEX total energy :',ENuc + ERHF + EcRPA,' au'
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write(*,'(2X,A30,F15.6,A3)') 'RPA@SOSEX correlation energy:',EcRPA,' au'
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write(*,'(2X,A30,F15.6,A3)') 'GM@SOSEX total energy :',ENuc + ERHF + EcGM,' au'
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write(*,'(2X,A30,F15.6,A3)') 'GM@SOSEX correlation energy:',EcGM,' au'
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)
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end subroutine print_SOSEX
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@ -1,73 +0,0 @@
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subroutine renormalization_factor_SOSEX(eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho,Z)
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! Compute renormalization factor for the SOSEX version of 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,nspin)
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double precision,intent(in) :: rho(nBas,nBas,nS,nspin)
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! Local variables
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integer :: ispin
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integer :: i,j,a,b,p,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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! Occupied part of the correlation self-energy
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do p=nC+1,nBas-nR
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do i=nC+1,nO
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jb = 0
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do j=nC+1,nO
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do b=nO+1,nBas-nR
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jb = jb + 1
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do ispin=1,nspin
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eps = e(p) - e(i) + Omega(jb,ispin)
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Z(p) = Z(p) - 2d0*rho(p,i,jb,ispin)**2*(eps/(eps**2 + eta**2))**2
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end do
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end do
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end do
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end do
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end do
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! Virtual part of the correlation self-energy
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do p=nC+1,nBas-nR
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do a=nO+1,nBas-nR
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jb = 0
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do j=nC+1,nO
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do b=nO+1,nBas-nR
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jb = jb + 1
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do ispin=1,nspin
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eps = e(p) - e(a) - Omega(jb,ispin)
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Z(p) = Z(p) - 2d0*rho(p,a,jb,ispin)**2*(eps/(eps**2 + eta**2))**2
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end do
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end do
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end do
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end do
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end do
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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_SOSEX
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@ -1,80 +0,0 @@
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subroutine self_energy_correlation_SOSEX_diag(eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho,EcGM,SigC)
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! Compute diagonal of the 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,nspin)
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double precision,intent(in) :: rho(nBas,nBas,nS,nspin)
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! Local variables
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integer :: ispin
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integer :: i,a,p,q,jb
|
||||
double precision :: eps
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: SigC(nBas)
|
||||
double precision,intent(out) :: EcGM
|
||||
|
||||
! Initialize
|
||||
|
||||
SigC(:) = 0d0
|
||||
|
||||
!-----------------------------
|
||||
! SOSEX self-energy
|
||||
!-----------------------------
|
||||
|
||||
! Occupied part of the correlation self-energy
|
||||
|
||||
do p=nC+1,nBas-nR
|
||||
do i=nC+1,nO
|
||||
do jb=1,nS
|
||||
do ispin=1,nspin
|
||||
eps = e(p) - e(i) + Omega(jb,ispin)
|
||||
SigC(p) = SigC(p) + 2d0*rho(p,i,jb,ispin)**2*eps/(eps**2 + eta**2)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
||||
! Virtual part of the correlation self-energy
|
||||
|
||||
do p=nC+1,nBas-nR
|
||||
do a=nO+1,nBas-nR
|
||||
do jb=1,nS
|
||||
do ispin=1,nspin
|
||||
eps = e(p) - e(a) - Omega(jb,ispin)
|
||||
SigC(p) = SigC(p) + 2d0*rho(p,a,jb,ispin)**2*eps/(eps**2 + eta**2)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
||||
! GM correlation energy
|
||||
|
||||
EcGM = 0d0
|
||||
do i=nC+1,nO
|
||||
do a=nO+1,nBas-nR
|
||||
do jb=1,nS
|
||||
do ispin=1,nspin
|
||||
eps = e(a) - e(i) + Omega(jb,ispin)
|
||||
EcGM = EcGM - 4d0*rho(a,i,jb,ispin)*rho(a,i,jb,ispin)*eps/(eps**2 + eta**2)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
||||
end subroutine self_energy_correlation_SOSEX_diag
|
||||
|
|
@ -99,7 +99,7 @@ program QuAcK
|
|||
|
||||
integer :: maxSCF_GW,n_diis_GW
|
||||
double precision :: thresh_GW
|
||||
logical :: DIIS_GW,COHSEX,SOSEX,TDA_W,linGW,regGW
|
||||
logical :: DIIS_GW,COHSEX,TDA_W,linGW,regGW
|
||||
double precision :: eta_GW
|
||||
|
||||
integer :: maxSCF_GT,n_diis_GT
|
||||
|
|
@ -149,8 +149,7 @@ program QuAcK
|
|||
maxSCF_CC,thresh_CC,DIIS_CC,n_diis_CC, &
|
||||
TDA,singlet,triplet,spin_conserved,spin_flip, &
|
||||
maxSCF_GF,thresh_GF,DIIS_GF,n_diis_GF,linGF,eta_GF,renormGF,regGF, &
|
||||
maxSCF_GW,thresh_GW,DIIS_GW,n_diis_GW,linGW,eta_GW,regGW, &
|
||||
COHSEX,SOSEX,TDA_W, &
|
||||
maxSCF_GW,thresh_GW,DIIS_GW,n_diis_GW,linGW,eta_GW,regGW,COHSEX,TDA_W, &
|
||||
maxSCF_GT,thresh_GT,DIIS_GT,n_diis_GT,linGT,eta_GT,regGT,TDA_T, &
|
||||
doACFDT,exchange_kernel,doXBS, &
|
||||
BSE,dBSE,dTDA,evDyn,ppBSE,BSE2)
|
||||
|
|
@ -947,16 +946,8 @@ program QuAcK
|
|||
dipole_int_aa,dipole_int_bb,PHF,cHF,eHF,Vxc,eG0W0)
|
||||
else
|
||||
|
||||
! SOSEX extrension of GW
|
||||
|
||||
if(SOSEX) then
|
||||
call G0W0_SOSEX(doACFDT,exchange_kernel,doXBS,BSE,BSE2,TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet, &
|
||||
eta_GW,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,eHF,Vxc,eG0W0)
|
||||
else
|
||||
call G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,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,eG0W0)
|
||||
end if
|
||||
|
||||
call G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,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,eG0W0)
|
||||
end if
|
||||
|
||||
call cpu_time(end_GW)
|
||||
|
|
|
|||
|
|
@ -3,8 +3,7 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
|
|||
maxSCF_CC,thresh_CC,DIIS_CC,n_diis_CC, &
|
||||
TDA,singlet,triplet,spin_conserved,spin_flip, &
|
||||
maxSCF_GF,thresh_GF,DIIS_GF,n_diis_GF,linGF,eta_GF,renormGF,regGF, &
|
||||
maxSCF_GW,thresh_GW,DIIS_GW,n_diis_GW,linGW,eta_GW,regGW, &
|
||||
COHSEX,SOSEX,TDA_W, &
|
||||
maxSCF_GW,thresh_GW,DIIS_GW,n_diis_GW,linGW,eta_GW,regGW,COHSEX,TDA_W, &
|
||||
maxSCF_GT,thresh_GT,DIIS_GT,n_diis_GT,linGT,eta_GT,regGT,TDA_T, &
|
||||
doACFDT,exchange_kernel,doXBS, &
|
||||
BSE,dBSE,dTDA,evDyn,ppBSE,BSE2)
|
||||
|
|
@ -52,7 +51,6 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
|
|||
logical,intent(out) :: DIIS_GW
|
||||
integer,intent(out) :: n_diis_GW
|
||||
logical,intent(out) :: COHSEX
|
||||
logical,intent(out) :: SOSEX
|
||||
logical,intent(out) :: TDA_W
|
||||
logical,intent(out) :: linGW
|
||||
double precision,intent(out) :: eta_GW
|
||||
|
|
@ -175,19 +173,17 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
|
|||
eta_GW = 0d0
|
||||
regGW = .false.
|
||||
COHSEX = .false.
|
||||
SOSEX = .false.
|
||||
TDA_W = .false.
|
||||
|
||||
read(1,*)
|
||||
read(1,*) maxSCF_GW,thresh_GW,answer1,n_diis_GW,answer2,eta_GW, &
|
||||
answer3,answer4,answer5,answer6
|
||||
answer3,answer4,answer5
|
||||
|
||||
if(answer1 == 'T') DIIS_GW = .true.
|
||||
if(answer2 == 'T') linGW = .true.
|
||||
if(answer3 == 'T') COHSEX = .true.
|
||||
if(answer4 == 'T') SOSEX = .true.
|
||||
if(answer5 == 'T') TDA_W = .true.
|
||||
if(answer6 == 'T') regGW = .true.
|
||||
if(answer4 == 'T') TDA_W = .true.
|
||||
if(answer5 == 'T') regGW = .true.
|
||||
if(.not.DIIS_GW) n_diis_GW = 1
|
||||
|
||||
! Read GT options
|
||||
|
|
|
|||
Loading…
Reference in New Issue
Block a user