mirror of
https://github.com/pfloos/quack
synced 2024-10-31 19:23:52 +01:00
evUGT
This commit is contained in:
parent
0b4abc2d91
commit
907bb2aa78
342
src/GT/evUGT.f90
Normal file
342
src/GT/evUGT.f90
Normal file
@ -0,0 +1,342 @@
|
||||
subroutine evUGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE, &
|
||||
TDA_T,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip,&
|
||||
eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EUHF,ERI_AO,ERI_aaaa, &
|
||||
ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb,PHF,cHF,eHF, &
|
||||
Vxc,eG0T0)
|
||||
|
||||
! Perform one-shot calculation with a T-matrix self-energy (G0T0)
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
integer,intent(in) :: maxSCF
|
||||
integer,intent(in) :: max_diis
|
||||
double precision,intent(in) :: thresh
|
||||
logical,intent(in) :: doACFDT
|
||||
logical,intent(in) :: exchange_kernel
|
||||
logical,intent(in) :: doXBS
|
||||
logical,intent(in) :: BSE
|
||||
logical,intent(in) :: TDA_T
|
||||
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
|
||||
logical,intent(in) :: regularize
|
||||
|
||||
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) :: ENuc
|
||||
double precision,intent(in) :: EUHF
|
||||
double precision,intent(in) :: Vxc(nBas,nspin)
|
||||
double precision,intent(in) :: eHF(nBas,nspin)
|
||||
double precision,intent(in) :: cHF(nBas,nBas,nspin)
|
||||
double precision,intent(in) :: PHF(nBas,nBas,nspin)
|
||||
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)
|
||||
double precision,intent(in) :: eG0T0(nBas,nspin)
|
||||
|
||||
! Local variables
|
||||
integer :: nSCF
|
||||
integer :: n_diis
|
||||
double precision :: rcond(nspin)
|
||||
double precision :: Conv
|
||||
integer :: ispin,is
|
||||
integer :: iblock
|
||||
integer :: nH_sc,nH_sf,nHaa,nHab,nHbb
|
||||
integer :: nP_sc,nP_sf,nPaa,nPab,nPbb
|
||||
double precision :: EcRPA(nspin),Ecaa,Ecbb
|
||||
double precision :: EcBSE(nspin)
|
||||
double precision :: EcAC(nspin)
|
||||
double precision :: EcGM
|
||||
double precision,allocatable :: Omega1ab(:),Omega1aa(:),Omega1bb(:)
|
||||
double precision,allocatable :: X1ab(:,:),X1aa(:,:),X1bb(:,:)
|
||||
double precision,allocatable :: Y1ab(:,:),Y1aa(:,:),Y1bb(:,:)
|
||||
double precision,allocatable :: rho1ab(:,:,:),rho1aa(:,:,:),rho1bb(:,:,:)
|
||||
double precision,allocatable :: Omega2ab(:),Omega2aa(:),Omega2bb(:)
|
||||
double precision,allocatable :: X2ab(:,:),X2aa(:,:),X2bb(:,:)
|
||||
double precision,allocatable :: Y2ab(:,:),Y2aa(:,:),Y2bb(:,:)
|
||||
double precision,allocatable :: rho2ab(:,:,:),rho2aa(:,:,:),rho2bb(:,:,:)
|
||||
double precision,allocatable :: SigX(:,:)
|
||||
double precision,allocatable :: SigT(:,:)
|
||||
double precision,allocatable :: Z(:,:)
|
||||
double precision,allocatable :: eGT(:,:)
|
||||
double precision,allocatable :: eOld(:,:)
|
||||
double precision,allocatable :: error_diis(:,:,:)
|
||||
double precision,allocatable :: e_diis(:,:,:)
|
||||
|
||||
|
||||
! Hello world
|
||||
|
||||
write(*,*)
|
||||
write(*,*)'************************************************'
|
||||
write(*,*)'| One-shot G0T0 calculation |'
|
||||
write(*,*)'| *** Unrestricted version *** |'
|
||||
write(*,*)'************************************************'
|
||||
write(*,*)
|
||||
|
||||
! Dimensions of the pp-URPA linear reponse matrices
|
||||
|
||||
nPaa = nV(1)*(nV(1)-1)/2
|
||||
nPbb = nV(2)*(nV(2)-1)/2
|
||||
|
||||
nHaa = nO(1)*(nO(1)-1)/2;
|
||||
nHbb = nO(2)*(nO(2)-1)/2;
|
||||
|
||||
nPab = nV(1)*nV(2)
|
||||
nHab = nO(1)*nO(2)
|
||||
|
||||
nP_sc = nPab
|
||||
nH_sc = nHab
|
||||
|
||||
nP_sf = nPaa + nPbb
|
||||
nH_sf = nHaa + nHbb
|
||||
|
||||
|
||||
! Memory allocation
|
||||
|
||||
allocate(Omega1ab(nPab),X1ab(nPab,nPab),Y1ab(nHab,nPab), &
|
||||
Omega2ab(nHab),X2ab(nPab,nHab),Y2ab(nHab,nHab), &
|
||||
rho1ab(nBas,nBas,nPab),rho2ab(nBas,nBas,nHab), &
|
||||
Omega1aa(nPaa),X1aa(nPaa,nPaa),Y1aa(nHaa,nPaa), &
|
||||
Omega2aa(nHaa),X2aa(nPaa,nHaa),Y2aa(nHaa,nHaa), &
|
||||
rho1aa(nBas,nBas,nPaa),rho2aa(nBas,nBas,nHaa), &
|
||||
Omega1bb(nPbb),X1bb(nPbb,nPbb),Y1bb(nHbb,nPbb), &
|
||||
Omega2bb(nPbb),X2bb(nPbb,nPbb),Y2bb(nHbb,nPbb), &
|
||||
rho1bb(nBas,nBas,nPbb),rho2bb(nBas,nBas,nHbb), &
|
||||
SigX(nBas,nspin),SigT(nBas,nspin),Z(nBas,nspin), &
|
||||
eGT(nBas,nspin),eOld(nBas,nspin),error_diis(nBas,max_diis,nspin), &
|
||||
e_diis(nBas,max_diis,nspin))
|
||||
|
||||
!----------------------------------------------
|
||||
! Compute the exchange part of the self-energy
|
||||
!----------------------------------------------
|
||||
|
||||
do is=1,nspin
|
||||
call self_energy_exchange_diag(nBas,cHF(:,:,is),PHF(:,:,is),ERI_AO, &
|
||||
SigX(:,is))
|
||||
end do
|
||||
|
||||
!Initialization
|
||||
|
||||
nSCF = 0
|
||||
n_diis = 0
|
||||
Conv = 1d0
|
||||
e_diis(:,:,:) = 0d0
|
||||
error_diis(:,:,:) = 0d0
|
||||
eGT(:,:) = eG0T0(:,:)
|
||||
eOld(:,:) = eGT(:,:)
|
||||
Z(:,:) = 1d0
|
||||
rcond(:) = 0d0
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Main loop
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
do while(Conv > thresh .and. nSCF <= maxSCF)
|
||||
|
||||
!----------------------------------------------
|
||||
! alpha-beta block
|
||||
!----------------------------------------------
|
||||
|
||||
ispin = 1
|
||||
iblock = 3
|
||||
! iblock = 1
|
||||
|
||||
! Compute linear response
|
||||
|
||||
call unrestricted_linear_response_pp(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb, &
|
||||
nPab,nHaa,nHab,nHbb,nHab,1d0,eHF,ERI_aaaa, &
|
||||
ERI_aabb,ERI_bbbb,Omega1ab,X1ab,Y1ab, &
|
||||
Omega2ab,X2ab,Y2ab,EcRPA(ispin))
|
||||
|
||||
! EcRPA(ispin) = 1d0*EcRPA(ispin)
|
||||
|
||||
call print_excitation('pp-RPA (N+2)',iblock,nPab,Omega1ab(:))
|
||||
call print_excitation('pp-RPA (N-2)',iblock,nHab,Omega2ab(:))
|
||||
|
||||
!----------------------------------------------
|
||||
! alpha-alpha block
|
||||
!----------------------------------------------
|
||||
|
||||
ispin = 2
|
||||
iblock = 4
|
||||
|
||||
! Compute linear response
|
||||
|
||||
call unrestricted_linear_response_pp(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb, &
|
||||
nPaa,nHaa,nHab,nHbb,nHaa,1d0,eHF,ERI_aaaa, &
|
||||
ERI_aabb,ERI_bbbb,Omega1aa,X1aa,Y1aa, &
|
||||
Omega2aa,X2aa,Y2aa,EcRPA(ispin))
|
||||
|
||||
! EcRPA(ispin) = 2d0*EcRPA(ispin)
|
||||
! EcRPA(ispin) = 3d0*EcRPA(ispin)
|
||||
|
||||
call print_excitation('pp-RPA (N+2)',iblock,nPaa,Omega1aa(:))
|
||||
call print_excitation('pp-RPA (N-2)',iblock,nHaa,Omega2aa(:))
|
||||
|
||||
!----------------------------------------------
|
||||
! beta-beta block
|
||||
!----------------------------------------------
|
||||
|
||||
ispin = 2
|
||||
iblock = 7
|
||||
|
||||
! Compute linear response
|
||||
|
||||
call unrestricted_linear_response_pp(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb, &
|
||||
nPbb,nHaa,nHab,nHbb,nHbb,1d0,eHF,ERI_aaaa, &
|
||||
ERI_aabb,ERI_bbbb,Omega1bb,X1bb,Y1bb, &
|
||||
Omega2bb,X2bb,Y2bb,EcRPA(ispin))
|
||||
|
||||
! EcRPA(ispin) = 2d0*EcRPA(ispin)
|
||||
! EcRPA(ispin) = 3d0*EcRPA(ispin)
|
||||
|
||||
call print_excitation('pp-RPA (N+2)',iblock,nPbb,Omega1bb(:))
|
||||
call print_excitation('pp-RPA (N-2)',iblock,nHbb,Omega2bb(:))
|
||||
|
||||
!----------------------------------------------
|
||||
! Compute T-matrix version of the self-energy
|
||||
!----------------------------------------------
|
||||
|
||||
EcGM = 0d0
|
||||
SigT(:,:) = 0d0
|
||||
Z(:,:) = 0d0
|
||||
|
||||
!alpha-beta block
|
||||
|
||||
iblock = 3
|
||||
|
||||
call unrestricted_excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nHab,nPab, &
|
||||
ERI_aaaa,ERI_aabb,ERI_bbbb,X1ab,Y1ab, &
|
||||
rho1ab,X2ab,Y2ab,rho2ab)
|
||||
!alpha-alpha block
|
||||
|
||||
iblock = 4
|
||||
|
||||
call unrestricted_excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nHaa,nPaa, &
|
||||
ERI_aaaa,ERI_aabb,ERI_bbbb,X1aa,Y1aa, &
|
||||
rho1aa,X2aa,Y2aa,rho2aa)
|
||||
|
||||
!beta-beta block
|
||||
|
||||
iblock = 7
|
||||
|
||||
call unrestricted_excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nHbb,nPbb, &
|
||||
ERI_aaaa,ERI_aabb,ERI_bbbb,X1bb,Y1bb, &
|
||||
rho1bb,X2bb,Y2bb,rho2bb)
|
||||
|
||||
call unrestricted_self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nHaa,nHab,nHbb,nPaa,&
|
||||
nPab,nPbb,eHF,Omega1aa,Omega1ab,Omega1bb,&
|
||||
rho1aa,rho1ab,rho1bb,Omega2aa,Omega2ab,&
|
||||
Omega2bb,rho2aa,rho2ab,rho2bb,EcGM,SigT)
|
||||
|
||||
call unrestricted_renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nHaa,nHab,nHbb,&
|
||||
nPaa,nPab,nPbb,eHF,Omega1aa,Omega1ab,&
|
||||
Omega1bb,rho1aa,rho1ab,rho1bb, &
|
||||
Omega2aa,Omega2ab,Omega2bb,rho2aa, &
|
||||
rho2ab,rho2bb,Z)
|
||||
|
||||
|
||||
Z(:,:) = 1d0/(1d0 - Z(:,:))
|
||||
|
||||
!----------------------------------------------
|
||||
! Solve the quasi-particle equation
|
||||
!----------------------------------------------
|
||||
|
||||
eGT(:,:) = eHF(:,:) + SigX(:,:) + SigT(:,:) - Vxc(:,:)
|
||||
|
||||
! Convergence criteria
|
||||
|
||||
Conv = maxval(abs(eGT(:,:) - eOld(:,:)))
|
||||
|
||||
!----------------------------------------------
|
||||
! Dump results
|
||||
!----------------------------------------------
|
||||
|
||||
! Compute the ppRPA correlation energy
|
||||
|
||||
!alpha-beta block
|
||||
|
||||
ispin = 1
|
||||
iblock = 3
|
||||
|
||||
call unrestricted_linear_response_pp(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb, &
|
||||
nPab,nHaa,nHab,nHbb,nHab,1d0,eG0T0,ERI_aaaa, &
|
||||
ERI_aabb,ERI_bbbb,Omega1ab,X1ab,Y1ab, &
|
||||
Omega2ab,X2ab,Y2ab,EcRPA(ispin))
|
||||
|
||||
!alpha-alpha block
|
||||
|
||||
ispin = 2
|
||||
iblock = 4
|
||||
|
||||
call unrestricted_linear_response_pp(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb, &
|
||||
nPaa,nHaa,nHab,nHbb,nHaa,1d0,eG0T0,ERI_aaaa, &
|
||||
ERI_aabb,ERI_bbbb,Omega1aa,X1aa,Y1aa, &
|
||||
Omega2aa,X2aa,Y2aa,EcRPA(ispin))
|
||||
|
||||
Ecaa = EcRPA(2)
|
||||
|
||||
!beta-beta block
|
||||
|
||||
iblock = 7
|
||||
|
||||
call unrestricted_linear_response_pp(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb, &
|
||||
nPbb,nHaa,nHab,nHbb,nHbb,1d0,eG0T0,ERI_aaaa, &
|
||||
ERI_aabb,ERI_bbbb,Omega1bb,X1bb,Y1bb, &
|
||||
Omega2bb,X2bb,Y2bb,EcRPA(ispin))
|
||||
|
||||
Ecbb = EcRPA(2)
|
||||
EcRPA(2) = Ecaa + Ecbb
|
||||
EcRPA(1) = EcRPA(1) - EcRPA(2)
|
||||
EcRPA(2) = 3d0*EcRPA(2)
|
||||
|
||||
call print_evUGT(nBas,nO,eHF,ENuc,EUHF,SigT,Z,eGT,EcGM,EcRPA)
|
||||
|
||||
! DIIS extrapolation
|
||||
|
||||
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),eGT(:,is)-eOld(:,is), &
|
||||
eGT(:,is))
|
||||
end do
|
||||
|
||||
! Reset DIIS if required
|
||||
|
||||
if(minval(rcond(:)) < 1d-15) n_diis = 0
|
||||
|
||||
! Save quasiparticles energy for next cycle
|
||||
|
||||
eOld(:,:) = eGT(:,:)
|
||||
|
||||
! Increment
|
||||
|
||||
nSCF = nSCF + 1
|
||||
|
||||
enddo
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! End main loop
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
! Free memory
|
||||
|
||||
deallocate(Omega1ab,X1ab,Y1ab,Omega2ab,X2ab,Y2ab,rho1ab,rho2ab, &
|
||||
Omega1aa,X1aa,Y1aa,Omega2aa,X2aa,Y2aa,rho1aa,rho2aa, &
|
||||
Omega1bb,X1bb,Y1bb,Omega2bb,X2bb,Y2bb,rho1bb,rho2bb)
|
||||
|
||||
end subroutine evUGT
|
||||
69
src/GT/print_evUGT.f90
Normal file
69
src/GT/print_evUGT.f90
Normal file
@ -0,0 +1,69 @@
|
||||
subroutine print_evUGT(nBas,nO,eHF,ENuc,EUHF,SigT,Z,eGT,EcGM,EcRPA)
|
||||
|
||||
! Print one-electron energies and other stuff for UG0T0
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nO(nspin)
|
||||
double precision,intent(in) :: ENuc
|
||||
double precision,intent(in) :: EUHF
|
||||
double precision,intent(in) :: EcGM
|
||||
double precision,intent(in) :: EcRPA(nspin)
|
||||
double precision,intent(in) :: eHF(nBas,nspin)
|
||||
double precision,intent(in) :: SigT(nBas,nspin)
|
||||
double precision,intent(in) :: Z(nBas,nspin)
|
||||
double precision,intent(in) :: eGT(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) = eGT(nO(ispin),ispin)
|
||||
LUMO(ispin) = eGT(nO(ispin)+1,ispin)
|
||||
Gap(ispin) = LUMO(ispin) - HOMO(ispin)
|
||||
else
|
||||
HOMO(ispin) = 0d0
|
||||
LUMO(ispin) = eGT(1,ispin)
|
||||
Gap(ispin) = 0d0
|
||||
end if
|
||||
end do
|
||||
|
||||
! Dump results
|
||||
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
write(*,*)' Unrestricted one-shot G0T0 calculation (T-matrix self-energy) '
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
write(*,'(1X,A1,1X,A3,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X)') &
|
||||
'|','#','|','e_HF (eV)','|','Sigma_T (eV)','|','Z','|','e_QP (eV)','|'
|
||||
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,'|',SigT(p,1)*HaToeV,SigT(p,2)*HaToeV,'|', &
|
||||
Z(p,1),Z(p,2),'|',eGT(p,1)*HaToeV,eGT(p,2)*HaToeV,'|'
|
||||
enddo
|
||||
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
write(*,'(2X,A50,F15.6,A3)') 'UG0T0 HOMO energy (eV) =',maxval(HOMO(:))*HaToeV,' eV'
|
||||
write(*,'(2X,A50,F15.6,A3)') 'UG0T0 LUMO energy (eV) =',minval(LUMO(:))*HaToeV,' eV'
|
||||
write(*,'(2X,A50,F15.6,A3)') 'UG0T0 HOMO-LUMO gap (eV) =',(minval(LUMO(:))-maxval(HOMO(:)))*HaToeV,' eV'
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
write(*,'(2X,A50,F20.10,A3)') ' Tr@ppRPA@UG0T0 correlation energy (singlet) =',EcRPA(1),' au'
|
||||
write(*,'(2X,A50,F20.10,A3)') ' Tr@ppRPA@UG0T0 correlation energy (triplet) =',EcRPA(2),' au'
|
||||
write(*,'(2X,A50,F20.10,A3)') ' Tr@ppRPA@UG0T0 correlation energy =',EcRPA(1) + EcRPA(2),' au'
|
||||
write(*,'(2X,A50,F20.10,A3)') ' Tr@ppRPA@UG0T0 total energy =',ENuc + EUHF + EcRPA(1) + EcRPA(2),' au'
|
||||
write(*,'(2X,A50,F20.10,A3)') ' GM@UG0T0 correlation energy =',EcGM,' au'
|
||||
write(*,'(2X,A50,F20.10,A3)') ' GM@UG0T0 total energy =',ENuc + EUHF + EcGM,' au'
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
write(*,*)
|
||||
|
||||
end subroutine print_evUGT
|
||||
|
||||
|
||||
@ -1188,7 +1188,12 @@ program QuAcK
|
||||
|
||||
if(unrestricted) then
|
||||
|
||||
print*,'!!! evGT NYI at the unrestricted level !!!'
|
||||
!print*,'!!! evGT NYI at the unrestricted level !!!'
|
||||
call evUGT(maxSCF_GT,thresh_GT,n_diis_GT,doACFDT,exchange_kernel,doXBS, &
|
||||
BSE,TDA_T,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip,&
|
||||
eta_GT,regGT,nBas,nC,nO,nV,nR,nS,ENuc,EUHF,ERI_AO, &
|
||||
ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,dipole_int_aa, &
|
||||
dipole_int_bb,PHF,cHF,eHF,Vxc,eG0T0)
|
||||
|
||||
else
|
||||
|
||||
|
||||
Loading…
Reference in New Issue
Block a user