2023-07-21 10:21:54 +02:00
|
|
|
subroutine UG0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA, &
|
2022-02-07 10:46:43 +01:00
|
|
|
spin_conserved,spin_flip,linearize,eta,regularize,nBas,nC,nO,nV, &
|
|
|
|
nR,nS,ENuc,EUHF,ERI,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
|
|
|
|
|
|
|
|
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) :: spin_conserved
|
|
|
|
logical,intent(in) :: spin_flip
|
|
|
|
logical,intent(in) :: linearize
|
|
|
|
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(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
|
|
|
|
|
|
|
|
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(:,:)
|
|
|
|
|
|
|
|
! Output variables
|
|
|
|
|
|
|
|
double precision,intent(out) :: eG0T0(nBas,nspin)
|
|
|
|
|
|
|
|
! 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), &
|
2022-02-08 11:57:15 +01:00
|
|
|
Omega2bb(nPbb),X2bb(nPbb,nPbb),Y2bb(nHbb,nPbb), &
|
2022-02-07 10:46:43 +01:00
|
|
|
rho1bb(nBas,nBas,nPbb),rho2bb(nBas,nBas,nHbb), &
|
|
|
|
SigX(nBas,nspin),SigT(nBas,nspin),Z(nBas,nspin))
|
|
|
|
|
|
|
|
!----------------------------------------------
|
|
|
|
! alpha-beta block
|
|
|
|
!----------------------------------------------
|
|
|
|
|
|
|
|
ispin = 1
|
2022-02-15 14:08:11 +01:00
|
|
|
iblock = 3
|
2022-02-07 10:46:43 +01:00
|
|
|
! iblock = 1
|
|
|
|
|
|
|
|
! Compute linear response
|
|
|
|
|
|
|
|
call unrestricted_linear_response_pp(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb, &
|
2022-02-08 11:57:15 +01:00
|
|
|
nPab,nHaa,nHab,nHbb,nHab,1d0,eHF,ERI_aaaa, &
|
2022-02-07 10:46:43 +01:00
|
|
|
ERI_aabb,ERI_bbbb,Omega1ab,X1ab,Y1ab, &
|
|
|
|
Omega2ab,X2ab,Y2ab,EcRPA(ispin))
|
2022-02-16 21:27:35 +01:00
|
|
|
call matout(nHab,nPab,Y1ab)
|
2022-02-07 10:46:43 +01:00
|
|
|
! 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(:))
|
2022-02-16 21:27:35 +01:00
|
|
|
|
2022-02-07 10:46:43 +01:00
|
|
|
!----------------------------------------------
|
|
|
|
! alpha-alpha block
|
|
|
|
!----------------------------------------------
|
|
|
|
|
|
|
|
ispin = 2
|
2022-02-15 14:08:11 +01:00
|
|
|
iblock = 4
|
2022-02-07 10:46:43 +01:00
|
|
|
|
|
|
|
! Compute linear response
|
|
|
|
|
|
|
|
call unrestricted_linear_response_pp(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb, &
|
2022-02-08 11:57:15 +01:00
|
|
|
nPaa,nHaa,nHab,nHbb,nHaa,1d0,eHF,ERI_aaaa, &
|
2022-02-07 10:46:43 +01:00
|
|
|
ERI_aabb,ERI_bbbb,Omega1aa,X1aa,Y1aa, &
|
|
|
|
Omega2aa,X2aa,Y2aa,EcRPA(ispin))
|
2022-02-08 11:57:15 +01:00
|
|
|
|
2022-02-07 10:46:43 +01:00
|
|
|
! 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
|
2022-02-15 14:08:11 +01:00
|
|
|
iblock = 7
|
2022-02-07 10:46:43 +01:00
|
|
|
|
|
|
|
! Compute linear response
|
|
|
|
|
|
|
|
call unrestricted_linear_response_pp(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb, &
|
2022-02-08 11:57:15 +01:00
|
|
|
nPbb,nHaa,nHab,nHbb,nHbb,1d0,eHF,ERI_aaaa, &
|
2022-02-07 10:46:43 +01:00
|
|
|
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
|
2022-02-08 11:57:15 +01:00
|
|
|
|
2022-02-15 14:08:11 +01:00
|
|
|
iblock = 3
|
2022-02-07 10:46:43 +01:00
|
|
|
|
|
|
|
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
|
|
|
|
|
2022-02-15 14:08:11 +01:00
|
|
|
iblock = 4
|
2022-02-08 11:57:15 +01:00
|
|
|
|
2022-02-07 10:46:43 +01:00
|
|
|
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)
|
|
|
|
|
2022-02-08 11:57:15 +01:00
|
|
|
!beta-beta block
|
|
|
|
|
2022-02-15 14:08:11 +01:00
|
|
|
iblock = 7
|
2022-02-07 10:46:43 +01:00
|
|
|
|
|
|
|
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)
|
|
|
|
|
2022-02-08 11:57:15 +01:00
|
|
|
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)
|
2022-02-07 10:46:43 +01:00
|
|
|
|
2022-02-08 11:57:15 +01:00
|
|
|
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)
|
2022-02-07 10:46:43 +01:00
|
|
|
|
|
|
|
|
|
|
|
Z(:,:) = 1d0/(1d0 - Z(:,:))
|
|
|
|
|
|
|
|
!----------------------------------------------
|
|
|
|
! Compute the exchange part of the self-energy
|
|
|
|
!----------------------------------------------
|
|
|
|
|
|
|
|
do is=1,nspin
|
|
|
|
call self_energy_exchange_diag(nBas,cHF(:,:,is),PHF(:,:,is),ERI,SigX(:,is))
|
|
|
|
end do
|
2022-02-16 21:27:35 +01:00
|
|
|
!call matout(nBas,nspin,SigX)
|
2022-02-07 10:46:43 +01:00
|
|
|
!----------------------------------------------
|
|
|
|
! Solve the quasi-particle equation
|
|
|
|
!----------------------------------------------
|
|
|
|
|
|
|
|
if(linearize) then
|
|
|
|
|
|
|
|
! eG0T0(:) = eHF(:) + Z(:)*SigT(:)
|
|
|
|
eG0T0(:,:) = eHF(:,:) + Z(:,:)*(SigX(:,:) + SigT(:,:) - Vxc(:,:))
|
2022-02-16 21:27:35 +01:00
|
|
|
|
2022-02-07 10:46:43 +01:00
|
|
|
! call matout(nBas,1,SigX)
|
|
|
|
! call matout(nBas,1,Vxc)
|
2022-02-16 21:27:35 +01:00
|
|
|
! call matout(nBas,1,eG0T0(:,1)*HaToeV)
|
|
|
|
! call matout(nBas,nspin,SigT*HaToeV)
|
2022-02-07 10:46:43 +01:00
|
|
|
else
|
|
|
|
|
|
|
|
eG0T0(:,:) = eHF(:,:) + SigX(:,:) + SigT(:,:) - Vxc(:,:)
|
|
|
|
|
|
|
|
end if
|
|
|
|
|
|
|
|
!----------------------------------------------
|
|
|
|
! Dump results
|
|
|
|
!----------------------------------------------
|
|
|
|
|
|
|
|
! Compute the ppRPA correlation energy
|
|
|
|
|
|
|
|
!alpha-beta block
|
|
|
|
|
|
|
|
ispin = 1
|
2022-02-15 14:08:11 +01:00
|
|
|
iblock = 3
|
2022-02-07 10:46:43 +01:00
|
|
|
|
2022-02-08 13:45:13 +01:00
|
|
|
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))
|
2022-02-07 10:46:43 +01:00
|
|
|
|
|
|
|
!alpha-alpha block
|
|
|
|
|
|
|
|
ispin = 2
|
2022-02-15 14:08:11 +01:00
|
|
|
iblock = 4
|
2022-02-07 10:46:43 +01:00
|
|
|
|
2022-02-08 13:45:13 +01:00
|
|
|
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))
|
2022-02-07 10:46:43 +01:00
|
|
|
|
|
|
|
Ecaa = EcRPA(2)
|
|
|
|
|
|
|
|
!beta-beta block
|
|
|
|
|
2022-02-15 14:08:11 +01:00
|
|
|
iblock = 7
|
2022-02-07 10:46:43 +01:00
|
|
|
|
2022-02-08 13:45:13 +01:00
|
|
|
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))
|
2022-02-07 10:46:43 +01:00
|
|
|
|
|
|
|
Ecbb = EcRPA(2)
|
|
|
|
EcRPA(2) = Ecaa + Ecbb
|
|
|
|
EcRPA(1) = EcRPA(1) - EcRPA(2)
|
|
|
|
EcRPA(2) = 3d0*EcRPA(2)
|
|
|
|
|
2022-02-08 13:45:13 +01:00
|
|
|
call print_UG0T0(nBas,nO,eHF,ENuc,EUHF,SigT,Z,eG0T0,EcGM,EcRPA)
|
2022-02-07 10:46:43 +01:00
|
|
|
|
|
|
|
! 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 UG0T0
|