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quack/src/GW/evRGW.f90

299 lines
9.0 KiB
Fortran
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subroutine evRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE, &
singlet,triplet,linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,dipole_int,eHF)
! Perform self-consistent eigenvalue-only GW calculation
implicit none
include 'parameters.h'
! Input variables
logical,intent(in) :: dotest
integer,intent(in) :: maxSCF
integer,intent(in) :: max_diis
double precision,intent(in) :: thresh
double precision,intent(in) :: ENuc
double precision,intent(in) :: ERHF
logical,intent(in) :: doACFDT
logical,intent(in) :: exchange_kernel
logical,intent(in) :: doXBS
logical,intent(in) :: dophBSE
logical,intent(in) :: dophBSE2
logical,intent(in) :: TDA_W
logical,intent(in) :: TDA
logical,intent(in) :: dBSE
logical,intent(in) :: dTDA
logical,intent(in) :: doppBSE
logical,intent(in) :: singlet
logical,intent(in) :: triplet
logical,intent(in) :: linearize
double precision,intent(in) :: eta
logical,intent(in) :: regularize
integer,intent(in) :: nBas
integer,intent(in) :: nC
integer,intent(in) :: nO
integer,intent(in) :: nV
integer,intent(in) :: nR
integer,intent(in) :: nS
double precision,intent(in) :: eHF(nBas)
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
double precision,intent(in) :: dipole_int(nBas,nBas,ncart)
! Local variables
logical :: linear_mixing
logical :: dRPA = .true.
integer :: ispin
integer :: nSCF
integer :: n_diis
double precision :: rcond
double precision :: Conv
double precision :: EcRPA
double precision :: EcBSE(nspin)
double precision :: EcGM
double precision :: alpha
double precision,allocatable :: Aph(:,:)
double precision,allocatable :: Bph(:,:)
double precision,allocatable :: error_diis(:,:)
double precision,allocatable :: e_diis(:,:)
double precision,allocatable :: eGW(:)
double precision,allocatable :: eOld(:)
double precision,allocatable :: Z(:)
double precision,allocatable :: SigC(:)
double precision,allocatable :: Om(:)
double precision,allocatable :: XpY(:,:)
double precision,allocatable :: XmY(:,:)
double precision,allocatable :: rho(:,:,:)
! Hello world
write(*,*)
write(*,*)'*******************************'
write(*,*)'* Restricted evGW Calculation *'
write(*,*)'*******************************'
write(*,*)
! TDA for W
if(TDA_W) then
write(*,*) 'Tamm-Dancoff approximation for dynamic screening!'
write(*,*)
end if
! TDA
if(TDA) then
write(*,*) 'Tamm-Dancoff approximation activated!'
write(*,*)
end if
! Linear mixing
linear_mixing = .false.
alpha = 0.2d0
! Memory allocation
allocate(Aph(nS,nS),Bph(nS,nS),eGW(nBas),eOld(nBas),Z(nBas),SigC(nBas), &
Om(nS),XpY(nS,nS),XmY(nS,nS),rho(nBas,nBas,nS),error_diis(nBas,max_diis),e_diis(nBas,max_diis))
! Initialization
nSCF = 0
ispin = 1
n_diis = 0
Conv = 1d0
e_diis(:,:) = 0d0
error_diis(:,:) = 0d0
eGW(:) = eHF(:)
eOld(:) = eGW(:)
Z(:) = 1d0
rcond = 0d0
!------------------------------------------------------------------------
! Main loop
!------------------------------------------------------------------------
do while(Conv > thresh .and. nSCF <= maxSCF)
! Compute screening
call phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI,Aph)
if(.not.TDA_W) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI,Bph)
call phLR(TDA_W,nS,Aph,Bph,EcRPA,Om,XpY,XmY)
! Compute spectral weights
call GW_excitation_density(nBas,nC,nO,nR,nS,ERI,XpY,rho)
! Compute correlation part of the self-energy
if(regularize) call GW_regularization(nBas,nC,nO,nV,nR,nS,eGW,Om,rho)
call GW_self_energy_diag(eta,nBas,nC,nO,nV,nR,nS,eGW,Om,rho,EcGM,SigC,Z)
! Solve the quasi-particle equation
if(linearize) then
write(*,*) ' *** Quasiparticle energies obtained by linearization *** '
write(*,*)
eGW(:) = eHF(:) + SigC(:)
else
write(*,*) ' *** Quasiparticle energies obtained by root search *** '
write(*,*)
call GW_QP_graph(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rho,eOld,eOld,eGW,Z)
end if
! Convergence criteria
Conv = maxval(abs(eGW - eOld))
! Print results
call print_evRGW(nBas,nO,nSCF,Conv,eHF,ENuc,ERHF,SigC,Z,eGW,EcRPA,EcGM)
! Linear mixing or DIIS extrapolation
if(linear_mixing) then
eGW(:) = alpha*eGW(:) + (1d0 - alpha)*eOld(:)
else
n_diis = min(n_diis+1,max_diis)
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
end if
end if
! Save quasiparticles energy for next cycle
eOld(:) = eGW(:)
! Increment
nSCF = nSCF + 1
end do
!------------------------------------------------------------------------
! End main loop
!------------------------------------------------------------------------
! Did it actually converge?
if(nSCF == maxSCF+1) then
write(*,*)
write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!'
write(*,*)' Convergence failed '
write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!'
write(*,*)
stop
end if
!--------------------!
! Cumulant expansion !
!--------------------!
call RGWC(dotest,nBas,nC,nO,nR,nS,Om,rho,eGW,Z)
! Deallocate memory
deallocate(Aph,Bph,eOld,Z,SigC,Om,XpY,XmY,rho,error_diis,e_diis)
! Perform BSE calculation
if(dophBSE) then
call GW_phBSE(dophBSE2,TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eGW,eGW,EcBSE)
if(exchange_kernel) then
EcBSE(1) = 0.5d0*EcBSE(1)
EcBSE(2) = 1.5d0*EcBSE(2)
end if
write(*,*)
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A50,F20.10,A3)') 'Tr@BSE@evGW@RHF correlation energy (singlet) = ',EcBSE(1),' au'
write(*,'(2X,A50,F20.10,A3)') 'Tr@BSE@evGW@RHF correlation energy (triplet) = ',EcBSE(2),' au'
write(*,'(2X,A50,F20.10,A3)') 'Tr@BSE@evGW@RHF correlation energy = ',sum(EcBSE),' au'
write(*,'(2X,A50,F20.10,A3)') 'Tr@BSE@evGW@RHF total energy = ',ENuc + ERHF + sum(EcBSE),' au'
write(*,*)'-------------------------------------------------------------------------------'
write(*,*)
! Compute the BSE correlation energy via the adiabatic connection
if(doACFDT) then
write(*,*) '------------------------------------------------------'
write(*,*) 'Adiabatic connection version of BSE correlation energy'
write(*,*) '------------------------------------------------------'
write(*,*)
if(doXBS) then
write(*,*) '*** scaled screening version (XBS) ***'
write(*,*)
end if
call GW_phACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,dophBSE,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,eGW,eGW,EcBSE)
write(*,*)
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A50,F20.10,A3)') 'AC@BSE@evGW@RHF correlation energy (singlet) = ',EcBSE(1),' au'
write(*,'(2X,A50,F20.10,A3)') 'AC@BSE@evGW@RHF correlation energy (triplet) = ',EcBSE(2),' au'
write(*,'(2X,A50,F20.10,A3)') 'AC@BSE@evGW@RHF correlation energy = ',sum(EcBSE),' au'
write(*,'(2X,A50,F20.10,A3)') 'AC@BSE@evGW@RHF total energy = ',ENuc + ERHF + sum(EcBSE),' au'
write(*,*)'-------------------------------------------------------------------------------'
write(*,*)
end if
end if
if(doppBSE) then
call GW_ppBSE(TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGW,EcBSE)
EcBSE(2) = 3d0*EcBSE(2)
write(*,*)
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@evGW@RHF correlation energy (singlet) = ',EcBSE(1),' au'
write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@evGW@RHF correlation energy (triplet) = ',EcBSE(2),' au'
write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@evGW@RHF correlation energy = ',sum(EcBSE),' au'
write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@evGW@RHF total energy = ',ENuc + ERHF + sum(EcBSE),' au'
write(*,*)'-------------------------------------------------------------------------------'
write(*,*)
end if
! Testing zone
if(dotest) then
call dump_test_value('R','evGW correlation energy',EcRPA)
call dump_test_value('R','evGW HOMO energy',eGW(nO))
call dump_test_value('R','evGW LUMO energy',eGW(nO+1))
end if
end subroutine
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