mirror of https://github.com/pfloos/quack
193 lines
5.8 KiB
Fortran
193 lines
5.8 KiB
Fortran
subroutine evRGF2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,maxSCF,thresh,max_diis,singlet,triplet, &
|
|
linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,dipole_int,eHF)
|
|
|
|
! Perform eigenvalue self-consistent second-order Green function calculation
|
|
|
|
implicit none
|
|
include 'parameters.h'
|
|
|
|
! Input variables
|
|
|
|
logical,intent(in) :: dotest
|
|
|
|
logical,intent(in) :: dophBSE
|
|
logical,intent(in) :: doppBSE
|
|
logical,intent(in) :: TDA
|
|
logical,intent(in) :: dBSE
|
|
logical,intent(in) :: dTDA
|
|
integer,intent(in) :: maxSCF
|
|
double precision,intent(in) :: thresh
|
|
integer,intent(in) :: max_diis
|
|
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) :: nO
|
|
integer,intent(in) :: nC
|
|
integer,intent(in) :: nV
|
|
integer,intent(in) :: nR
|
|
integer,intent(in) :: nS
|
|
double precision,intent(in) :: ENuc
|
|
double precision,intent(in) :: ERHF
|
|
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
|
|
|
|
integer :: nSCF
|
|
integer :: n_diis
|
|
double precision :: Ec
|
|
double precision :: EcBSE(nspin)
|
|
double precision :: Conv
|
|
double precision :: rcond
|
|
double precision,allocatable :: eGF(:)
|
|
double precision,allocatable :: eOld(:)
|
|
double precision,allocatable :: SigC(:)
|
|
double precision,allocatable :: Z(:)
|
|
double precision,allocatable :: error_diis(:,:)
|
|
double precision,allocatable :: e_diis(:,:)
|
|
|
|
! Hello world
|
|
|
|
|
|
write(*,*)
|
|
write(*,*)'********************************'
|
|
write(*,*)'* Restricted evGF2 Calculation *'
|
|
write(*,*)'********************************'
|
|
write(*,*)
|
|
|
|
! Memory allocation
|
|
|
|
allocate(SigC(nBas),Z(nBas),eGF(nBas),eOld(nBas),error_diis(nBas,max_diis),e_diis(nBas,max_diis))
|
|
|
|
! Initialization
|
|
|
|
Conv = 1d0
|
|
nSCF = 0
|
|
n_diis = 0
|
|
e_diis(:,:) = 0d0
|
|
error_diis(:,:) = 0d0
|
|
eGF(:) = eHF(:)
|
|
eOld(:) = eHF(:)
|
|
rcond = 0d0
|
|
|
|
!------------------------------------------------------------------------
|
|
! Main SCF loop
|
|
!------------------------------------------------------------------------
|
|
|
|
do while(Conv > thresh .and. nSCF < maxSCF)
|
|
|
|
! Frequency-dependent second-order contribution
|
|
|
|
if(regularize) then
|
|
|
|
call GF2_reg_self_energy_diag(eta,nBas,nC,nO,nV,nR,eGF,ERI,SigC,Z)
|
|
|
|
else
|
|
|
|
call GF2_self_energy_diag(eta,nBas,nC,nO,nV,nR,eGF,ERI,SigC,Z)
|
|
|
|
end if
|
|
|
|
! Solve the quasi-particle equation
|
|
|
|
if(linearize) then
|
|
|
|
else
|
|
|
|
write(*,*) ' *** Quasiparticle energies obtained by root search *** '
|
|
write(*,*)
|
|
|
|
call GF2_QP_graph(eta,nBas,nC,nO,nV,nR,eHF,ERI,eOld,eOld,eGF,Z)
|
|
|
|
end if
|
|
|
|
Conv = maxval(abs(eGF - eOld))
|
|
|
|
! Print results
|
|
|
|
call RMP2(.false.,regularize,nBas,nC,nO,nV,nR,ERI,ENuc,ERHF,eGF,Ec)
|
|
call print_evRGF2(nBas,nO,nSCF,Conv,eHF,SigC,Z,eGF,ENuc,ERHF,Ec)
|
|
|
|
! DIIS extrapolation
|
|
|
|
n_diis = min(n_diis+1,max_diis)
|
|
call DIIS_extrapolation(rcond,nBas,nBas,n_diis,error_diis,e_diis,eGF-eOld,eGF)
|
|
|
|
if(abs(rcond) < 1d-15) n_diis = 0
|
|
|
|
eOld(:) = eGF(:)
|
|
|
|
! Increment
|
|
|
|
nSCF = nSCF + 1
|
|
|
|
end do
|
|
!------------------------------------------------------------------------
|
|
! End main SCF loop
|
|
!------------------------------------------------------------------------
|
|
|
|
! Did it actually converge?
|
|
|
|
if(nSCF == maxSCF+1) then
|
|
|
|
write(*,*)
|
|
write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!'
|
|
write(*,*)' Convergence failed '
|
|
write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!'
|
|
write(*,*)
|
|
|
|
stop
|
|
|
|
end if
|
|
|
|
! Perform BSE2 calculation
|
|
|
|
if(dophBSE) then
|
|
|
|
call GF2_phBSE2(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eGF,EcBSE)
|
|
|
|
write(*,*)
|
|
write(*,*)'-------------------------------------------------------------------------------'
|
|
write(*,'(2X,A50,F20.10)') 'Tr@phBSE@evGF2 correlation energy (singlet) =',EcBSE(1)
|
|
write(*,'(2X,A50,F20.10)') 'Tr@phBSE@evGF2 correlation energy (triplet) =',EcBSE(2)
|
|
write(*,'(2X,A50,F20.10)') 'Tr@phBSE@evGF2 correlation energy =',sum(EcBSE(:))
|
|
write(*,'(2X,A50,F20.10)') 'Tr@phBSE@evGF2 total energy =',ENuc + ERHF + sum(EcBSE(:))
|
|
write(*,*)'-------------------------------------------------------------------------------'
|
|
write(*,*)
|
|
|
|
end if
|
|
|
|
! Perform ppBSE2 calculation
|
|
|
|
if(doppBSE) then
|
|
|
|
call GF2_ppBSE2(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,ERI,dipole_int,eGF,EcBSE)
|
|
|
|
write(*,*)
|
|
write(*,*)'-------------------------------------------------------------------------------'
|
|
write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@evGF2 correlation energy (singlet) =',EcBSE(1),' au'
|
|
write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@evGF2 correlation energy (triplet) =',3d0*EcBSE(2),' au'
|
|
write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@evGF2 correlation energy =',EcBSE(1) + 3d0*EcBSE(2),' au'
|
|
write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@evGF2 total energy =',ENuc + ERHF + EcBSE(1) + 3d0*EcBSE(2),' au'
|
|
write(*,*)'-------------------------------------------------------------------------------'
|
|
write(*,*)
|
|
|
|
end if
|
|
|
|
! Testing zone
|
|
|
|
if(dotest) then
|
|
|
|
call dump_test_value('R','evGF2 correlation energy',Ec)
|
|
call dump_test_value('R','evGF2 HOMO energy',eGF(nO))
|
|
call dump_test_value('R','evGF2 LUMO energy',eGF(nO+1))
|
|
|
|
end if
|
|
|
|
end subroutine
|