PTEROSOR/QuAcK
10
1
Fork 0
mirror of https://github.com/pfloos/quack synced 2024-11-03 20:53:53 +01:00
Code Releases Activity

dynamic BSE@GT

Browse Source
This commit is contained in:
Pierre-Francois Loos 2022-01-11 15:23:43 +01:00
parent 978e8b6a2c
commit fc0f9bb5f0
7 changed files with 183 additions and 167 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

4
input/methods
View File

@ -13,9 +13,9 @@
# G0F2* evGF2* qsGF2* G0F3 evGF3 # G0F2* evGF2* qsGF2* G0F3 evGF3
F F F F F F F F F F
# G0W0* evGW* qsGW* ufG0W0 ufGW # G0W0* evGW* qsGW* ufG0W0 ufGW
F F F F F T F F F F
# G0T0 evGT qsGT # G0T0 evGT qsGT
T F F F F F
# MCMP2 # MCMP2
F F
# * unrestricted version available # * unrestricted version available

2
input/options
View File

@ -15,6 +15,6 @@
# ACFDT: AC Kx XBS # ACFDT: AC Kx XBS
F F F F F F
# BSE: BSE dBSE dTDA evDyn # BSE: BSE dBSE dTDA evDyn
T F T F T T T F
# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift # MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
1000000 100000 10 0.3 10000 1234 T 1000000 100000 10 0.3 10000 1234 T

63
src/GT/Bethe_Salpeter_Tmatrix.f90
View File

@ -73,9 +73,9 @@ subroutine Bethe_Salpeter_Tmatrix(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,
allocate(TAs(nS,nS),TBs(nS,nS),TAt(nS,nS),TBt(nS,nS), & allocate(TAs(nS,nS),TBs(nS,nS),TAt(nS,nS),TBt(nS,nS), &
OmBSE(nS,nspin),XpY_BSE(nS,nS,nspin),XmY_BSE(nS,nS,nspin)) OmBSE(nS,nspin),XpY_BSE(nS,nS,nspin),XmY_BSE(nS,nS,nspin))
!---------------------------------------------- !---------------------------------------!
! Compute T-matrix for alpha-beta block ! Compute T-matrix for alpha-beta block !
!---------------------------------------------- !---------------------------------------!
ispin = 1 ispin = 1
iblock = 3 iblock = 3
@ -93,9 +93,9 @@ subroutine Bethe_Salpeter_Tmatrix(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,
! print*,'ab block of TB' ! print*,'ab block of TB'
! call matout(nS,nS,TBs) ! call matout(nS,nS,TBs)
!---------------------------------------------- !----------------------------------------!
! Compute T-matrix for alpha-alpha block ! Compute T-matrix for alpha-alpha block !
!---------------------------------------------- !----------------------------------------!
ispin = 2 ispin = 2
iblock = 4 iblock = 4
@ -113,9 +113,9 @@ subroutine Bethe_Salpeter_Tmatrix(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,
! print*,'aa block of TB' ! print*,'aa block of TB'
! call matout(nS,nS,TBt) ! call matout(nS,nS,TBt)
!------------------- !------------------!
! Singlet manifold ! Singlet manifold !
!------------------- !------------------!
if(singlet) then if(singlet) then
@ -124,39 +124,18 @@ subroutine Bethe_Salpeter_Tmatrix(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,
! Compute BSE singlet excitation energies ! Compute BSE singlet excitation energies
call linear_response_Tmatrix(ispin,.false.,TDA,eta,nBas,nC,nO,nV,nR,nS,1d0,eGT,ERI,TAs+TAt,TBs+TBt, & call linear_response_Tmatrix(ispin,.false.,TDA,eta,nBas,nC,nO,nV,nR,nS,1d0,eGT,ERI,TAt+TAs,TBt+TBs, &
EcBSE(ispin),OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin)) EcBSE(ispin),OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin))
call print_excitation('BSE@GT ',ispin,nS,OmBSE(:,ispin)) call print_excitation('BSE@GT ',ispin,nS,OmBSE(:,ispin))
call print_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,dipole_int, & call print_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,dipole_int, &
OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin)) OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin))
!-------------------------------------------------
! Compute the dynamical screening at the BSE level
!-------------------------------------------------
if(dBSE) then
! Compute dynamic correction for BSE via perturbation theory (iterative or renormalized)
if(evDyn) then
print*, ' Iterative dynamical correction for BSE@GT NYI'
! call Bethe_Salpeter_dynamic_perturbation_iterative(dTDA,eta,nBas,nC,nO,nV,nR,nS,eGW,dipole_int,OmRPA,rho_RPA, &
! OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin))
else
call Bethe_Salpeter_Tmatrix_dynamic_perturbation(dTDA,eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,Omega1s,Omega2s,rho1s,rho2s, &
eT,eGT,dipole_int,OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin))
end if end if
end if !------------------!
! Triplet manifold !
end if !------------------!
!-------------------
! Triplet manifold
!-------------------
if(triplet) then if(triplet) then
@ -171,9 +150,11 @@ subroutine Bethe_Salpeter_Tmatrix(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,
call print_transition_vectors(.false.,nBas,nC,nO,nV,nR,nS,dipole_int, & call print_transition_vectors(.false.,nBas,nC,nO,nV,nR,nS,dipole_int, &
OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin)) OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin))
!------------------------------------------------- end if
! Compute the dynamical screening at the BSE level
!------------------------------------------------- !--------------------------------------------------!
! Compute the dynamical screening at the BSE level !
!--------------------------------------------------!
if(dBSE) then if(dBSE) then
@ -181,16 +162,14 @@ subroutine Bethe_Salpeter_Tmatrix(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,
if(evDyn) then if(evDyn) then
print*, ' Iterative dynamical correction for BSE@GT NYI' print*, ' Iterative dynamical correction for BSE@GT NYI'
! call Bethe_Salpeter_dynamic_perturbation_iterative(dTDA,eta,nBas,nC,nO,nV,nR,nS,eGW,dipole_int,OmRPA,rho_RPA, & ! call Bethe_Salpeter_dynamic_perturbation_iterative(dTDA,eta,nBas,nC,nO,nV,nR,nS,eGW,dipole_int,OmRPA,rho_RPA, &
! OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin)) ! OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin))
else else
call Bethe_Salpeter_Tmatrix_dynamic_perturbation(dTDA,eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,Omega1t,Omega2t,rho1t,rho2t, & call Bethe_Salpeter_Tmatrix_dynamic_perturbation(singlet,triplet,dTDA,eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,nOOt,nVVt, &
eT,eGT,dipole_int,OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin)) Omega1s,Omega2s,Omega1t,Omega2t,rho1s,rho2s,rho1t,rho2t,eT,eGT, &
end if dipole_int,OmBSE,XpY_BSE,XmY_BSE,TAs,TBs,TAt,TBt)
end if end if
end if end if

188
src/GT/Bethe_Salpeter_Tmatrix_dynamic_perturbation.f90
View File

@ -1,5 +1,7 @@
subroutine Bethe_Salpeter_Tmatrix_dynamic_perturbation(dTDA,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,Omega1,Omega2,rho1,rho2, & subroutine Bethe_Salpeter_Tmatrix_dynamic_perturbation(singlet,triplet,dTDA,eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,nOOt,nVVt, &
eT,eGT,dipole_int,OmBSE,XpY,XmY) Omega1s,Omega2s,Omega1t,Omega2t,rho1s,rho2s,rho1t,rho2t,eT,eGT, &
dipole_int,OmBSE,XpY,XmY,TAs,TBs,TAt,TBt)
! Compute dynamical effects via perturbation theory for BSE@GT ! Compute dynamical effects via perturbation theory for BSE@GT
implicit none implicit none
@ -7,6 +9,8 @@ subroutine Bethe_Salpeter_Tmatrix_dynamic_perturbation(dTDA,eta,nBas,nC,nO,nV,nR
! Input variables ! Input variables
logical,intent(in) :: singlet
logical,intent(in) :: triplet
logical,intent(in) :: dTDA logical,intent(in) :: dTDA
double precision,intent(in) :: eta double precision,intent(in) :: eta
integer,intent(in) :: nBas integer,intent(in) :: nBas
@ -16,116 +20,152 @@ subroutine Bethe_Salpeter_Tmatrix_dynamic_perturbation(dTDA,eta,nBas,nC,nO,nV,nR
integer,intent(in) :: nR integer,intent(in) :: nR
integer,intent(in) :: nS integer,intent(in) :: nS
integer,intent(in) :: nOO integer,intent(in) :: nOOs
integer,intent(in) :: nVV integer,intent(in) :: nVVs
integer,intent(in) :: nOOt
integer,intent(in) :: nVVt
double precision,intent(in) :: eT(nBas) double precision,intent(in) :: eT(nBas)
double precision,intent(in) :: eGT(nBas) double precision,intent(in) :: eGT(nBas)
double precision,intent(in) :: dipole_int(nBas,nBas,ncart) double precision,intent(in) :: dipole_int(nBas,nBas,ncart)
double precision,intent(in) :: OmBSE(nS) double precision,intent(in) :: OmBSE(nS,nspin)
double precision,intent(in) :: XpY(nS,nS) double precision,intent(in) :: XpY(nS,nS,nspin)
double precision,intent(in) :: XmY(nS,nS) double precision,intent(in) :: XmY(nS,nS,nspin)
double precision,intent(in) :: Omega1(nVV) double precision,intent(in) :: Omega1s(nVVs)
double precision,intent(in) :: Omega2(nOO) double precision,intent(in) :: Omega2s(nOOs)
double precision,intent(in) :: rho1(nBas,nBas,nVV) double precision,intent(in) :: rho1s(nBas,nBas,nVVs)
double precision,intent(in) :: rho2(nBas,nBas,nOO) double precision,intent(in) :: rho2s(nBas,nBas,nOOs)
double precision,intent(in) :: Omega1t(nVVt)
double precision,intent(in) :: Omega2t(nOOt)
double precision,intent(in) :: rho1t(nBas,nBas,nVVt)
double precision,intent(in) :: rho2t(nBas,nBas,nOOt)
double precision,intent(in) :: TAs(nS,nS)
double precision,intent(in) :: TBs(nS,nS)
double precision,intent(in) :: TAt(nS,nS)
double precision,intent(in) :: TBt(nS,nS)
! Local variables ! Local variables
integer :: ia integer :: ia
integer :: ispin
integer,parameter :: maxS = 10 integer :: maxS = 10
double precision :: gapGT double precision :: gapGT
double precision,allocatable :: OmDyn(:) double precision,allocatable :: OmDyn(:,:)
double precision,allocatable :: ZDyn(:) double precision,allocatable :: ZDyn(:,:)
double precision,allocatable :: X(:) double precision,allocatable :: X(:)
double precision,allocatable :: Y(:) double precision,allocatable :: Y(:)
double precision,allocatable :: Ap_dyn(:,:) double precision,allocatable :: dTAs(:,:)
double precision,allocatable :: ZAp_dyn(:,:) double precision,allocatable :: ZAs(:,:)
double precision,allocatable :: Bp_dyn(:,:) double precision,allocatable :: dTAt(:,:)
double precision,allocatable :: ZBp_dyn(:,:) double precision,allocatable :: ZAt(:,:)
double precision,allocatable :: Am_dyn(:,:)
double precision,allocatable :: ZAm_dyn(:,:)
double precision,allocatable :: Bm_dyn(:,:)
double precision,allocatable :: ZBm_dyn(:,:)
! Memory allocation ! Memory allocation
allocate(OmDyn(nS),ZDyn(nS),X(nS),Y(nS),Ap_dyn(nS,nS),ZAp_dyn(nS,nS)) maxS = min(nS,maxS)
allocate(OmDyn(maxS,nspin),ZDyn(maxS,nspin),X(nS),Y(nS),dTAs(nS,nS),ZAs(nS,nS),dTAt(nS,nS),ZAt(nS,nS))
if(.not.dTDA) allocate(Am_dyn(nS,nS),ZAm_dyn(nS,nS),Bp_dyn(nS,nS),ZBp_dyn(nS,nS),Bm_dyn(nS,nS),ZBm_dyn(nS,nS))
if(dTDA) then if(dTDA) then
write(*,*) write(*,*)
write(*,*) '*** dynamical TDA activated ***' write(*,*) '*** dynamical TDA activated ***'
write(*,*) write(*,*)
else
print*, ' Beyond-TDA dynamical correction for BSE@GT NYI'
return
end if end if
OmDyn(:,:) = 0d0
ZDyn(:,:) = 0d0
do ia=1,maxS
! Compute dynamical T-matrix for alpha-beta block !
ispin = 1
call dynamic_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,1d0,eGT,Omega1s,Omega2s,rho1s,rho2s,OmBSE(ia,ispin),dTAs,ZAs)
! Compute dynamical T-matrix for alpha-beta block !
ispin = 2
call dynamic_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,1d0,eGT,Omega1t,Omega2t,rho1t,rho2t,OmBSE(ia,ispin),dTAt,ZAt)
do ispin=1,nspin
X(:) = 0.5d0*(XpY(ia,:,ispin) + XmY(ia,:,ispin))
Y(:) = 0.5d0*(XpY(ia,:,ispin) - XmY(ia,:,ispin))
! First-order correction
if(ispin == 1) then
ZDyn(ia,ispin) = dot_product(X,matmul(ZAt+ZAs,X))
OmDyn(ia,ispin) = dot_product(X,matmul(dTAt+dTAs,X)) - dot_product(X,matmul(TAt+TAs,X))
end if
if(ispin == 2) then
ZDyn(ia,ispin) = dot_product(X,matmul(ZAt-ZAs,X))
OmDyn(ia,ispin) = dot_product(X,matmul(dTAt-dTAs,X)) - dot_product(X,matmul(TAt-TAs,X))
end if
ZDyn(ia,ispin) = 1d0/(1d0 - ZDyn(ia,ispin))
OmDyn(ia,ispin) = ZDyn(ia,ispin)*OmDyn(ia,ispin)
end do
end do
!--------------!
! Dump results !
!--------------!
gapGT = eGT(nO+1) - eGT(nO) gapGT = eGT(nO+1) - eGT(nO)
if(singlet) then
ispin = 1
write(*,*) '---------------------------------------------------------------------------------------------------' write(*,*) '---------------------------------------------------------------------------------------------------'
write(*,*) ' First-order dynamical correction to static Bethe-Salpeter excitation energies ' write(*,*) ' First-order dynamical correction to static singlet Bethe-Salpeter excitation energies '
write(*,*) '---------------------------------------------------------------------------------------------------' write(*,*) '---------------------------------------------------------------------------------------------------'
write(*,'(A57,F10.6,A3)') ' BSE neutral excitation must be lower than the GT gap = ',gapGT*HaToeV,' eV' write(*,'(A57,F10.6,A3)') ' BSE neutral excitation must be lower than the GT gap = ',gapGT*HaToeV,' eV'
write(*,*) '---------------------------------------------------------------------------------------------------' write(*,*) '---------------------------------------------------------------------------------------------------'
write(*,'(2X,A5,1X,A20,1X,A20,1X,A20,1X,A20)') '#','Static (eV)','Dynamic (eV)','Correction (eV)','Renorm. (eV)' write(*,'(2X,A5,1X,A20,1X,A20,1X,A20,1X,A20)') '#','Static (eV)','Dynamic (eV)','Correction (eV)','Renorm. (eV)'
write(*,*) '---------------------------------------------------------------------------------------------------' write(*,*) '---------------------------------------------------------------------------------------------------'
do ia=1,min(nS,maxS) do ia=1,maxS
X(:) = 0.5d0*(XpY(ia,:) + XmY(ia,:))
Y(:) = 0.5d0*(XpY(ia,:) - XmY(ia,:))
! First-order correction
if(dTDA) then
! Resonant part of the BSE correction for dynamical TDA
call dynamic_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,eGT,Omega1,Omega2,rho1,rho2,OmBSE(ia),Ap_dyn,Zap_dyn)
ZDyn(ia) = dot_product(X,matmul(ZAp_dyn,X))
OmDyn(ia) = dot_product(X,matmul( Ap_dyn,X))
else
print*, ' Beyond-TDA dynamical correction for BSE@GT NYI'
! Resonant and anti-resonant part of the BSE correction
! call dynamic_Tmatrix_TAB(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,eGT,Omega1,Omega2,rho1,rho2,OmBSE(ia), &
! Ap_dyn,Am_dyn,Bp_dyn,Bm_dyn)
! Renormalization factor of the resonant and anti-resonant parts
! call dynamic_Tmatrix_ZAB(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,eGT,Omega1,Omega2,rho1,rho2,OmBSE(ia), &
! ZAp_dyn,ZAm_dyn,ZBp_dyn,ZBm_dyn)
ZDyn(ia) = dot_product(X,matmul(ZAp_dyn,X)) &
- dot_product(Y,matmul(ZAm_dyn,Y)) &
+ dot_product(X,matmul(ZBp_dyn,Y)) &
- dot_product(Y,matmul(ZBm_dyn,X))
OmDyn(ia) = dot_product(X,matmul(Ap_dyn,X)) &
- dot_product(Y,matmul(Am_dyn,Y)) &
+ dot_product(X,matmul(Bp_dyn,Y)) &
- dot_product(Y,matmul(Bm_dyn,X))
end if
ZDyn(ia) = 1d0/(1d0 - ZDyn(ia))
OmDyn(ia) = ZDyn(ia)*OmDyn(ia)
write(*,'(2X,I5,5X,F15.6,5X,F15.6,5X,F15.6,5X,F15.6)') & write(*,'(2X,I5,5X,F15.6,5X,F15.6,5X,F15.6,5X,F15.6)') &
ia,OmBSE(ia)*HaToeV,(OmBSE(ia)+OmDyn(ia))*HaToeV,OmDyn(ia)*HaToeV,ZDyn(ia) ia,OmBSE(ia,ispin)*HaToeV,(OmBSE(ia,ispin)+OmDyn(ia,ispin))*HaToeV,OmDyn(ia,ispin)*HaToeV,ZDyn(ia,ispin)
end do end do
write(*,*) '---------------------------------------------------------------------------------------------------' write(*,*) '---------------------------------------------------------------------------------------------------'
write(*,*) write(*,*)
end if
if(triplet) then
ispin = 2
write(*,*) '---------------------------------------------------------------------------------------------------'
write(*,*) ' First-order dynamical correction to static triplet Bethe-Salpeter excitation energies '
write(*,*) '---------------------------------------------------------------------------------------------------'
write(*,'(A57,F10.6,A3)') ' BSE neutral excitation must be lower than the GT gap = ',gapGT*HaToeV,' eV'
write(*,*) '---------------------------------------------------------------------------------------------------'
write(*,'(2X,A5,1X,A20,1X,A20,1X,A20,1X,A20)') '#','Static (eV)','Dynamic (eV)','Correction (eV)','Renorm. (eV)'
write(*,*) '---------------------------------------------------------------------------------------------------'
do ia=1,maxS
write(*,'(2X,I5,5X,F15.6,5X,F15.6,5X,F15.6,5X,F15.6)') &
ia,OmBSE(ia,ispin)*HaToeV,(OmBSE(ia,ispin)+OmDyn(ia,ispin))*HaToeV,OmDyn(ia,ispin)*HaToeV,ZDyn(ia,ispin)
end do
write(*,*) '---------------------------------------------------------------------------------------------------'
write(*,*)
end if
end subroutine Bethe_Salpeter_Tmatrix_dynamic_perturbation end subroutine Bethe_Salpeter_Tmatrix_dynamic_perturbation

26
src/GT/G0T0.f90
View File

@ -61,11 +61,6 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn,sing
double precision,allocatable :: SigT(:) double precision,allocatable :: SigT(:)
double precision,allocatable :: Z(:) double precision,allocatable :: Z(:)
double precision,allocatable :: Omega(:,:)
double precision,allocatable :: XpY(:,:,:)
double precision,allocatable :: XmY(:,:,:)
double precision,allocatable :: rho(:,:,:,:)
! Output variables ! Output variables
double precision,intent(out) :: eG0T0(nBas) double precision,intent(out) :: eG0T0(nBas)
@ -147,20 +142,35 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn,sing
call excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI_MO,X1s,Y1s,rho1s,X2s,Y2s,rho2s) call excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI_MO,X1s,Y1s,rho1s,X2s,Y2s,rho2s)
call self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,eHF,sqrt(1d0)*Omega1s,rho1s,sqrt(1d0)*Omega2s,rho2s,EcGM,SigT) if(regularize) then
call regularized_self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,eHF,Omega1s,rho1s,Omega2s,rho2s,EcGM,SigT)
call regularized_renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,eHF,Omega1s,rho1s,Omega2s,rho2s,Z)
else
call self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,eHF,Omega1s,rho1s,Omega2s,rho2s,EcGM,SigT)
call renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,eHF,Omega1s,rho1s,Omega2s,rho2s,Z) call renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,eHF,Omega1s,rho1s,Omega2s,rho2s,Z)
end if
iblock = 4 iblock = 4
call excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI_MO,X1t,Y1t,rho1t,X2t,Y2t,rho2t) call excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI_MO,X1t,Y1t,rho1t,X2t,Y2t,rho2t)
call self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOOt,nVVt,eHF,Omega1t,sqrt(1.5d0)*rho1t,Omega2t,sqrt(1.5d0)*rho2t,EcGM,SigT) if(regularize) then
call regularized_self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOOt,nVVt,eHF,Omega1t,rho1t,Omega2t,rho2t,EcGM,SigT)
call regularized_renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOOt,nVVt,eHF,Omega1t,rho1t,Omega2t,rho2t,Z)
else
call self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOOt,nVVt,eHF,Omega1t,rho1t,Omega2t,rho2t,EcGM,SigT)
call renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOOt,nVVt,eHF,Omega1t,rho1t,Omega2t,rho2t,Z) call renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOOt,nVVt,eHF,Omega1t,rho1t,Omega2t,rho2t,Z)
Z(:) = 1d0/(1d0 - Z(:)) end if
Z(:) = 1d0/(1d0 - Z(:))
!---------------------------------------------- !----------------------------------------------
! Compute the exchange part of the self-energy ! Compute the exchange part of the self-energy

44
src/GT/dynamic_Tmatrix_A.f90
View File

@ -1,4 +1,4 @@
subroutine dynamic_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,eGT,Omega1,Omega2,rho1,rho2,OmBSE,A_dyn,ZA_dyn) subroutine dynamic_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,eGT,Omega1,Omega2,rho1,rho2,OmBSE,TA,ZA)
! Compute the dynamic part of the Bethe-Salpeter equation matrices for GT ! Compute the dynamic part of the Bethe-Salpeter equation matrices for GT
@ -36,13 +36,13 @@ subroutine dynamic_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,eGT,Omega1,O
! Output variables ! Output variables
double precision,intent(out) :: A_dyn(nS,nS) double precision,intent(out) :: TA(nS,nS)
double precision,intent(out) :: ZA_dyn(nS,nS) double precision,intent(out) :: ZA(nS,nS)
! Initialization ! Initialization
A_dyn(:,:) = 0d0 TA(:,:) = 0d0
ZA_dyn(:,:) = 0d0 ZA(:,:) = 0d0
! Build dynamic A matrix ! Build dynamic A matrix
@ -57,31 +57,17 @@ subroutine dynamic_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,eGT,Omega1,O
chi = 0d0 chi = 0d0
do cd=1,nVV
eps = - Omega1(cd)
chi = chi + rho1(i,b,cd)*rho1(j,a,cd)*eps/(eps**2 + eta**2)
end do
do kl=1,nOO
eps = + Omega2(kl)
chi = chi + rho2(i,b,kl)*rho2(j,a,kl)*eps/(eps**2 + eta**2)
end do
A_dyn(ia,jb) = A_dyn(ia,jb) - lambda*chi
chi = 0d0
do cd=1,nVV do cd=1,nVV
eps = + OmBSE - Omega1(cd) + (eGT(i) + eGT(j)) eps = + OmBSE - Omega1(cd) + (eGT(i) + eGT(j))
chi = chi + rho1(i,b,cd)*rho1(j,a,cd)*eps/(eps**2 + eta**2) chi = chi + rho1(i,b,cd)*rho1(j,a,cd)*eps/(eps**2 + eta**2)
end do end do
do kl=1,nOO ! do kl=1,nOO
eps = + OmBSE + Omega2(kl) - (eGT(a) + eGT(b)) ! eps = + OmBSE + Omega2(kl) - (eGT(a) + eGT(b))
chi = chi + rho2(i,b,kl)*rho2(j,a,kl)*eps/(eps**2 + eta**2) ! chi = chi + rho2(i,b,kl)*rho2(j,a,kl)*eps/(eps**2 + eta**2)
end do ! end do
A_dyn(ia,jb) = A_dyn(ia,jb) + 1d0*lambda*chi TA(ia,jb) = TA(ia,jb) + 1d0*lambda*chi
chi = 0d0 chi = 0d0
@ -90,12 +76,12 @@ subroutine dynamic_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,eGT,Omega1,O
chi = chi + rho1(i,b,cd)*rho1(j,a,cd)*(eps**2 - eta**2)/(eps**2 + eta**2)**2 chi = chi + rho1(i,b,cd)*rho1(j,a,cd)*(eps**2 - eta**2)/(eps**2 + eta**2)**2
end do end do
do kl=1,nOO ! do kl=1,nOO
eps = + OmBSE + Omega2(kl) - (eGT(a) + eGT(b)) ! eps = + OmBSE + Omega2(kl) - (eGT(a) + eGT(b))
chi = chi + rho2(i,b,kl)*rho2(j,a,kl)*(eps**2 - eta**2)/(eps**2 + eta**2)**2 ! chi = chi + rho2(i,b,kl)*rho2(j,a,kl)*(eps**2 - eta**2)/(eps**2 + eta**2)**2
end do ! end do
ZA_dyn(ia,jb) = ZA_dyn(ia,jb) - 1d0*lambda*chi ZA(ia,jb) = ZA(ia,jb) - 1d0*lambda*chi
end do end do
end do end do

7
src/GW/Bethe_Salpeter_dynamic_perturbation.f90
View File

@ -29,7 +29,7 @@ subroutine Bethe_Salpeter_dynamic_perturbation(dTDA,eta,nBas,nC,nO,nV,nR,nS,eW,e
integer :: ia integer :: ia
integer,parameter :: maxS = 10 integer :: maxS = 10
double precision :: gapGW double precision :: gapGW
double precision,allocatable :: OmDyn(:) double precision,allocatable :: OmDyn(:)
@ -51,7 +51,8 @@ subroutine Bethe_Salpeter_dynamic_perturbation(dTDA,eta,nBas,nC,nO,nV,nR,nS,eW,e
! Memory allocation ! Memory allocation
allocate(OmDyn(nS),ZDyn(nS),X(nS),Y(nS),Ap_dyn(nS,nS),ZAp_dyn(nS,nS)) maxS = min(nS,maxS)
allocate(OmDyn(maxS),ZDyn(maxS),X(nS),Y(nS),Ap_dyn(nS,nS),ZAp_dyn(nS,nS))
if(.not.dTDA) allocate(Am_dyn(nS,nS),ZAm_dyn(nS,nS),Bp_dyn(nS,nS),ZBp_dyn(nS,nS),Bm_dyn(nS,nS),ZBm_dyn(nS,nS)) if(.not.dTDA) allocate(Am_dyn(nS,nS),ZAm_dyn(nS,nS),Bp_dyn(nS,nS),ZBp_dyn(nS,nS),Bm_dyn(nS,nS),ZBm_dyn(nS,nS))
@ -71,7 +72,7 @@ subroutine Bethe_Salpeter_dynamic_perturbation(dTDA,eta,nBas,nC,nO,nV,nR,nS,eW,e
write(*,'(2X,A5,1X,A20,1X,A20,1X,A20,1X,A20)') '#','Static (eV)','Dynamic (eV)','Correction (eV)','Renorm. (eV)' write(*,'(2X,A5,1X,A20,1X,A20,1X,A20,1X,A20)') '#','Static (eV)','Dynamic (eV)','Correction (eV)','Renorm. (eV)'
write(*,*) '---------------------------------------------------------------------------------------------------' write(*,*) '---------------------------------------------------------------------------------------------------'
do ia=1,min(nS,maxS) do ia=1,maxS
X(:) = 0.5d0*(XpY(ia,:) + XmY(ia,:)) X(:) = 0.5d0*(XpY(ia,:) + XmY(ia,:))
Y(:) = 0.5d0*(XpY(ia,:) - XmY(ia,:)) Y(:) = 0.5d0*(XpY(ia,:) - XmY(ia,:))