mirror of https://github.com/pfloos/quack
177 lines
4.6 KiB
Fortran
177 lines
4.6 KiB
Fortran
subroutine evGF2(BSE,TDA,dBSE,dTDA,evDyn,maxSCF,thresh,max_diis,singlet,triplet, &
|
|
linearize,eta,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) :: BSE
|
|
logical,intent(in) :: TDA
|
|
logical,intent(in) :: dBSE
|
|
logical,intent(in) :: dTDA
|
|
logical,intent(in) :: evDyn
|
|
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
|
|
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 :: EcBSE(nspin)
|
|
double precision :: num
|
|
double precision :: eps
|
|
double precision :: Conv
|
|
double precision :: rcond
|
|
double precision,allocatable :: eGF2(:)
|
|
double precision,allocatable :: eOld(:)
|
|
double precision,allocatable :: Sig(:)
|
|
double precision,allocatable :: Z(:)
|
|
double precision,allocatable :: error_diis(:,:)
|
|
double precision,allocatable :: e_diis(:,:)
|
|
|
|
integer :: i,j,a,b,p
|
|
|
|
! Hello world
|
|
|
|
write(*,*)
|
|
write(*,*)'************************************************'
|
|
write(*,*)'| Second-order Green function calculation |'
|
|
write(*,*)'************************************************'
|
|
write(*,*)
|
|
|
|
! Memory allocation
|
|
|
|
allocate(Sig(nBas),Z(nBas),eGF2(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
|
|
eGF2(:) = eHF(:)
|
|
eOld(:) = eHF(:)
|
|
|
|
!------------------------------------------------------------------------
|
|
! Main SCF loop
|
|
!------------------------------------------------------------------------
|
|
|
|
do while(Conv > thresh .and. nSCF < maxSCF)
|
|
|
|
! Frequency-dependent second-order contribution
|
|
|
|
Sig(:) = 0d0
|
|
Z(:) = 0d0
|
|
|
|
do p=nC+1,nBas-nR
|
|
do i=nC+1,nO
|
|
do j=nC+1,nO
|
|
do a=nO+1,nBas-nR
|
|
|
|
eps = eGF2(p) + eHF(a) - eHF(i) - eHF(j)
|
|
num = (2d0*ERI(p,a,i,j) - ERI(p,a,j,i))*ERI(p,a,i,j)
|
|
|
|
Sig(p) = Sig(p) + num*eps/(eps**2 + eta**2)
|
|
Z(p) = Z(p) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2
|
|
|
|
end do
|
|
end do
|
|
end do
|
|
end do
|
|
|
|
do p=nC+1,nBas-nR
|
|
do i=nC+1,nO
|
|
do a=nO+1,nBas-nR
|
|
do b=nO+1,nBas-nR
|
|
|
|
eps = eGF2(p) + eHF(i) - eHF(a) - eHF(b)
|
|
num = (2d0*ERI(p,i,a,b) - ERI(p,i,b,a))*ERI(p,i,a,b)
|
|
|
|
Sig(p) = Sig(p) + num*eps/(eps**2 + eta**2)
|
|
Z(p) = Z(p) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2
|
|
|
|
end do
|
|
end do
|
|
end do
|
|
end do
|
|
|
|
Z(:) = 1d0/(1d0 - Z(:))
|
|
|
|
if(linearize) then
|
|
|
|
eGF2(:) = eHF(:) + Z(:)*Sig(:)
|
|
|
|
else
|
|
|
|
eGF2(:) = eHF(:) + Sig(:)
|
|
|
|
end if
|
|
|
|
Conv = maxval(abs(eGF2 - eOld))
|
|
|
|
! Print results
|
|
|
|
call print_evGF2(nBas,nO,nSCF,Conv,eHF,Sig,Z,eGF2)
|
|
|
|
! DIIS extrapolation
|
|
|
|
n_diis = min(n_diis+1,max_diis)
|
|
call DIIS_extrapolation(rcond,nBas,nBas,n_diis,error_diis,e_diis,eGF2-eOld,eGF2)
|
|
|
|
if(abs(rcond) < 1d-15) n_diis = 0
|
|
|
|
eOld(:) = eGF2(:)
|
|
|
|
! 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(BSE) then
|
|
|
|
call BSE2(TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGF2,EcBSE)
|
|
|
|
end if
|
|
|
|
end subroutine evGF2
|