mirror of
https://github.com/pfloos/quack
synced 2024-12-22 20:35:36 +01:00
evUGF2
This commit is contained in:
parent
72470287f7
commit
dd568d8806
@ -10,8 +10,8 @@
|
||||
F F F F F
|
||||
# RPA* RPAx* ppRPA
|
||||
F F F
|
||||
# G0F2* evGF2 qsGF2* G0F3 evGF3
|
||||
T F F F F
|
||||
# G0F2* evGF2* qsGF2* G0F3 evGF3
|
||||
F T F F F
|
||||
# G0W0* evGW* qsGW*
|
||||
F F F
|
||||
# G0T0 evGT qsGT
|
||||
|
||||
194
src/GF/evUGF2.f90
Normal file
194
src/GF/evUGF2.f90
Normal file
@ -0,0 +1,194 @@
|
||||
subroutine evUGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip, &
|
||||
eta,nBas,nC,nO,nV,nR,nS,ENuc,EUHF,S,ERI_AO,ERI_aaaa,ERI_aabb,ERI_bbbb, &
|
||||
dipole_int_aa,dipole_int_bb,cHF,eHF)
|
||||
|
||||
! Perform self-consistent eigenvalue-only GW calculation
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: maxSCF
|
||||
integer,intent(in) :: max_diis
|
||||
double precision,intent(in) :: thresh
|
||||
double precision,intent(in) :: ENuc
|
||||
double precision,intent(in) :: EUHF
|
||||
logical,intent(in) :: BSE
|
||||
logical,intent(in) :: TDA
|
||||
logical,intent(in) :: dBSE
|
||||
logical,intent(in) :: dTDA
|
||||
logical,intent(in) :: evDyn
|
||||
logical,intent(in) :: spin_conserved
|
||||
logical,intent(in) :: spin_flip
|
||||
double precision,intent(in) :: eta
|
||||
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nC(nspin)
|
||||
integer,intent(in) :: nO(nspin)
|
||||
integer,intent(in) :: nV(nspin)
|
||||
integer,intent(in) :: nR(nspin)
|
||||
integer,intent(in) :: nS(nspin)
|
||||
|
||||
double precision,intent(in) :: eHF(nBas,nspin)
|
||||
double precision,intent(in) :: cHF(nBas,nBas,nspin)
|
||||
double precision,intent(in) :: S(nBas,nBas)
|
||||
double precision,intent(in) :: ERI_AO(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: ERI_aaaa(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: ERI_aabb(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: ERI_bbbb(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: dipole_int_aa(nBas,nBas,ncart)
|
||||
double precision,intent(in) :: dipole_int_bb(nBas,nBas,ncart)
|
||||
|
||||
! Local variables
|
||||
|
||||
logical :: linear_mixing
|
||||
integer :: is
|
||||
integer :: ispin
|
||||
integer :: nSCF
|
||||
integer :: n_diis
|
||||
double precision :: rcond(nspin)
|
||||
double precision :: Conv
|
||||
double precision :: Ec(nsp)
|
||||
double precision :: EcBSE(nspin)
|
||||
double precision :: EcAC(nspin)
|
||||
double precision :: alpha
|
||||
double precision,allocatable :: error_diis(:,:,:)
|
||||
double precision,allocatable :: e_diis(:,:,:)
|
||||
double precision,allocatable :: eGF2(:,:)
|
||||
double precision,allocatable :: eOld(:,:)
|
||||
double precision,allocatable :: Z(:,:)
|
||||
integer :: nS_aa,nS_bb,nS_sc
|
||||
double precision,allocatable :: SigC(:,:)
|
||||
|
||||
! Hello world
|
||||
|
||||
write(*,*)
|
||||
write(*,*)'**************************************************'
|
||||
write(*,*)'| Self-consistent unrestricted evGF2 calculation |'
|
||||
write(*,*)'**************************************************'
|
||||
write(*,*)
|
||||
|
||||
! TDA
|
||||
|
||||
if(TDA) then
|
||||
write(*,*) 'Tamm-Dancoff approximation activated!'
|
||||
write(*,*)
|
||||
end if
|
||||
|
||||
! Linear mixing
|
||||
|
||||
linear_mixing = .false.
|
||||
alpha = 0.2d0
|
||||
|
||||
! Memory allocation
|
||||
|
||||
nS_aa = nS(1)
|
||||
nS_bb = nS(2)
|
||||
nS_sc = nS_aa + nS_bb
|
||||
|
||||
allocate(eGF2(nBas,nspin),eOld(nBas,nspin),Z(nBas,nspin),SigC(nBas,nspin), &
|
||||
error_diis(nBas,max_diis,nspin),e_diis(nBas,max_diis,nspin))
|
||||
|
||||
! Initialization
|
||||
|
||||
nSCF = 0
|
||||
ispin = 1
|
||||
n_diis = 0
|
||||
Conv = 1d0
|
||||
e_diis(:,:,:) = 0d0
|
||||
error_diis(:,:,:) = 0d0
|
||||
eGF2(:,:) = eHF(:,:)
|
||||
eOld(:,:) = eHF(:,:)
|
||||
Z(:,:) = 1d0
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Main loop
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
do while(Conv > thresh .and. nSCF <= maxSCF)
|
||||
|
||||
!------------------------------------------------!
|
||||
! Compute self-energy and renormalization factor !
|
||||
!------------------------------------------------!
|
||||
|
||||
call unrestricted_self_energy_GF2_diag(nBas,nC,nO,nV,nR,eta,ERI_aaaa,ERI_aabb,ERI_bbbb,eHF,eGF2,SigC,Z)
|
||||
|
||||
!-----------------------------------!
|
||||
! Solve the quasi-particle equation !
|
||||
!-----------------------------------!
|
||||
|
||||
eGF2(:,:) = eHF(:,:) + SigC(:,:)
|
||||
|
||||
! Convergence criteria
|
||||
|
||||
Conv = maxval(abs(eGF2(:,:) - eOld(:,:)))
|
||||
|
||||
! Compute MP2 correlation energy
|
||||
|
||||
call UMP2(nBas,nC,nO,nV,nR,ERI_aaaa,ERI_aabb,ERI_bbbb,ENuc,EUHF,eHF,Ec)
|
||||
|
||||
! Print results
|
||||
|
||||
call print_evUGF2(nBas,nO,nSCF,Conv,eHF,ENuc,EUHF,SigC,Z,eGF2,Ec)
|
||||
|
||||
! Linear mixing or DIIS extrapolation
|
||||
|
||||
if(linear_mixing) then
|
||||
|
||||
eGF2(:,:) = alpha*eGF2(:,:) + (1d0 - alpha)*eOld(:,:)
|
||||
|
||||
else
|
||||
|
||||
n_diis = min(n_diis+1,max_diis)
|
||||
do is=1,nspin
|
||||
call DIIS_extrapolation(rcond(ispin),nBas,nBas,n_diis,error_diis(:,1:n_diis,is), &
|
||||
e_diis(:,1:n_diis,is),eGF2(:,is)-eOld(:,is),eGF2(:,is))
|
||||
end do
|
||||
|
||||
! Reset DIIS if required
|
||||
|
||||
if(minval(rcond(:)) < 1d-15) n_diis = 0
|
||||
|
||||
endif
|
||||
|
||||
! Save quasiparticles energy for next cycle
|
||||
|
||||
eOld(:,:) = eGF2(:,:)
|
||||
|
||||
! Increment
|
||||
|
||||
nSCF = nSCF + 1
|
||||
|
||||
enddo
|
||||
!------------------------------------------------------------------------
|
||||
! End main loop
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
! Did it actually converge?
|
||||
|
||||
if(nSCF == maxSCF+1) then
|
||||
|
||||
write(*,*)
|
||||
write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!'
|
||||
write(*,*)' Convergence failed '
|
||||
write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!'
|
||||
write(*,*)
|
||||
|
||||
stop
|
||||
|
||||
endif
|
||||
|
||||
! Deallocate memory
|
||||
|
||||
deallocate(eOld,Z,SigC,error_diis,e_diis)
|
||||
|
||||
! Perform BSE calculation
|
||||
|
||||
if(BSE) then
|
||||
|
||||
print*,'!!! BSE2 NYI for evUGF2 !!!'
|
||||
|
||||
endif
|
||||
|
||||
end subroutine evUGF2
|
||||
81
src/GF/print_evUGF2.f90
Normal file
81
src/GF/print_evUGF2.f90
Normal file
@ -0,0 +1,81 @@
|
||||
subroutine print_evUGF2(nBas,nO,nSCF,Conv,eHF,ENuc,EUHF,SigC,Z,eGF2,Ec)
|
||||
|
||||
! Print one-electron energies and other stuff for evGF2
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nO(nspin)
|
||||
integer,intent(in) :: nSCF
|
||||
double precision,intent(in) :: ENuc
|
||||
double precision,intent(in) :: EUHF
|
||||
double precision,intent(in) :: Ec(nsp)
|
||||
double precision,intent(in) :: Conv
|
||||
double precision,intent(in) :: eHF(nBas,nspin)
|
||||
double precision,intent(in) :: SigC(nBas,nspin)
|
||||
double precision,intent(in) :: Z(nBas,nspin)
|
||||
double precision,intent(in) :: eGF2(nBas,nspin)
|
||||
|
||||
integer :: p
|
||||
integer :: ispin
|
||||
double precision :: HOMO(nspin)
|
||||
double precision :: LUMO(nspin)
|
||||
double precision :: Gap(nspin)
|
||||
|
||||
! HOMO and LUMO
|
||||
|
||||
do ispin=1,nspin
|
||||
if(nO(ispin) > 0) then
|
||||
HOMO(ispin) = eGF2(nO(ispin),ispin)
|
||||
LUMO(ispin) = eGF2(nO(ispin)+1,ispin)
|
||||
Gap(ispin) = LUMO(ispin) - HOMO(ispin)
|
||||
else
|
||||
HOMO(ispin) = 0d0
|
||||
LUMO(ispin) = eGF2(1,ispin)
|
||||
Gap(ispin) = 0d0
|
||||
end if
|
||||
end do
|
||||
|
||||
! Dump results
|
||||
|
||||
write(*,*)'-------------------------------------------------------------------------------&
|
||||
-------------------------------------------------'
|
||||
if(nSCF < 10) then
|
||||
write(*,'(1X,A21,I1,A2,A12)')' Self-consistent evG',nSCF,'F2',' calculation'
|
||||
else
|
||||
write(*,'(1X,A21,I2,A2,A12)')' Self-consistent evG',nSCF,'F2',' calculation'
|
||||
endif
|
||||
write(*,*)'-------------------------------------------------------------------------------&
|
||||
-------------------------------------------------'
|
||||
write(*,'(A1,A3,A1,A30,A1,A30,A1,A30,A1,A30,A1)') &
|
||||
'|',' ','|','e_HF ','|','Sig_c ','|','Z ','|','e_QP ','|'
|
||||
write(*,'(A1,A3,A1,2A15,A1,2A15,A1,2A15,A1,2A15,A1)') &
|
||||
'|','#','|','up ','dw ','|','up ','dw ','|','up ','dw ','|','up ','dw ','|'
|
||||
write(*,*)'-------------------------------------------------------------------------------&
|
||||
-------------------------------------------------'
|
||||
|
||||
do p=1,nBas
|
||||
write(*,'(A1,I3,A1,2F15.6,A1,2F15.6,A1,2F15.6,A1,2F15.6,A1)') &
|
||||
'|',p,'|',eHF(p,1)*HaToeV,eHF(p,2)*HaToeV,'|',SigC(p,1)*HaToeV,SigC(p,2)*HaToeV,'|', &
|
||||
Z(p,1),Z(p,2),'|',eGF2(p,1)*HaToeV,eGF2(p,2)*HaToeV,'|'
|
||||
enddo
|
||||
|
||||
write(*,*)'-------------------------------------------------------------------------------&
|
||||
-------------------------------------------------'
|
||||
write(*,'(2X,A10,I3)') 'Iteration ',nSCF
|
||||
write(*,'(2X,A14,F15.5)')'Convergence = ',Conv
|
||||
write(*,*)'-------------------------------------------------------------------------------&
|
||||
-------------------------------------------------'
|
||||
write(*,'(2X,A30,F15.6,A3)') 'evGF2 HOMO energy:',maxval(HOMO(:))*HaToeV,' eV'
|
||||
write(*,'(2X,A30,F15.6,A3)') 'evGF2 LUMO energy:',minval(LUMO(:))*HaToeV,' eV'
|
||||
write(*,'(2X,A30,F15.6,A3)') 'evGF2 HOMO-LUMO gap :',(minval(LUMO(:))-maxval(HOMO(:)))*HaToeV,' eV'
|
||||
write(*,*)'-------------------------------------------------------------------------------&
|
||||
-------------------------------------------------'
|
||||
write(*,'(2X,A30,F15.6,A3)') ' evGF2 total energy :',ENuc + EUHF + sum(Ec(:)),' au'
|
||||
write(*,'(2X,A30,F15.6,A3)') ' evGF2 correlation energy:',sum(Ec(:)),' au'
|
||||
write(*,*)'-------------------------------------------------------------------------------&
|
||||
-------------------------------------------------'
|
||||
write(*,*)
|
||||
|
||||
end subroutine print_evUGF2
|
||||
@ -841,9 +841,21 @@ program QuAcK
|
||||
if(doevGF2) then
|
||||
|
||||
call cpu_time(start_GF2)
|
||||
call evGF2(BSE,TDA,dBSE,dTDA,evDyn,maxSCF_GF,thresh_GF,n_diis_GF, &
|
||||
singlet,triplet,linGF,eta_GF,nBas,nC,nO,nV,nR,nS,ENuc,ERHF, &
|
||||
ERI_MO,dipole_int_MO,eHF)
|
||||
|
||||
if(unrestricted) then
|
||||
|
||||
call evUGF2(maxSCF_GF,thresh_GF,n_diis_GF,BSE,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip, &
|
||||
eta_GF,nBas,nC,nO,nV,nR,nS,ENuc,EUHF,S,ERI_AO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb, &
|
||||
dipole_int_aa,dipole_int_bb,cHF,eHF)
|
||||
|
||||
else
|
||||
|
||||
call evGF2(BSE,TDA,dBSE,dTDA,evDyn,maxSCF_GF,thresh_GF,n_diis_GF, &
|
||||
singlet,triplet,linGF,eta_GF,nBas,nC,nO,nV,nR,nS,ENuc,ERHF, &
|
||||
ERI_MO,dipole_int_MO,eHF)
|
||||
|
||||
end if
|
||||
|
||||
call cpu_time(end_GF2)
|
||||
|
||||
t_GF2 = end_GF2 - start_GF2
|
||||
|
||||
Loading…
Reference in New Issue
Block a user