mirror of
https://github.com/pfloos/quack
synced 2024-08-28 23:32:04 +02:00
BSE2
This commit is contained in:
parent
9a0c7bfac7
commit
b72a23fc98
@ -11,9 +11,9 @@
|
||||
# RPA RPAx ppRPA
|
||||
F T F
|
||||
# G0F2 evGF2 G0F3 evGF3
|
||||
T F F F
|
||||
F F F F
|
||||
# G0W0 evGW qsGW
|
||||
F F F
|
||||
T F F
|
||||
# G0T0 evGT qsGT
|
||||
F F F
|
||||
# MCMP2
|
||||
|
96
src/QuAcK/BSE2.f90
Normal file
96
src/QuAcK/BSE2.f90
Normal file
@ -0,0 +1,96 @@
|
||||
subroutine BSE2(TDA,singlet_manifold,triplet_manifold,eta,nBas,nC,nO,nV,nR,nS,ERI,eHF,eGF,EcBSE)
|
||||
|
||||
! Compute the Bethe-Salpeter excitation energies
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
logical,intent(in) :: TDA
|
||||
logical,intent(in) :: singlet_manifold
|
||||
logical,intent(in) :: triplet_manifold
|
||||
|
||||
double precision,intent(in) :: eta
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nC
|
||||
integer,intent(in) :: nO
|
||||
integer,intent(in) :: nV
|
||||
integer,intent(in) :: nR
|
||||
integer,intent(in) :: nS
|
||||
double precision,intent(in) :: eHF(nBas)
|
||||
double precision,intent(in) :: eGF(nBas)
|
||||
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||||
|
||||
! Local variables
|
||||
|
||||
logical :: evDyn = .false.
|
||||
integer :: ispin
|
||||
double precision,allocatable :: OmBSE(:,:)
|
||||
double precision,allocatable :: XpY(:,:,:)
|
||||
double precision,allocatable :: XmY(:,:,:)
|
||||
double precision :: rho
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: EcBSE(nspin)
|
||||
|
||||
! Memory allocation
|
||||
|
||||
allocate(OmBSE(nS,nspin),XpY(nS,nS,nspin),XmY(nS,nS,nspin))
|
||||
|
||||
!-------------------
|
||||
! Singlet manifold
|
||||
!-------------------
|
||||
|
||||
if(singlet_manifold) then
|
||||
|
||||
ispin = 1
|
||||
EcBSE(ispin) = 0d0
|
||||
|
||||
! Compute BSE2 excitation energies
|
||||
|
||||
call linear_response(ispin,.false.,TDA,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGF,ERI, &
|
||||
rho,EcBSE(ispin),OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
|
||||
call print_excitation('BSE2 ',ispin,nS,OmBSE(:,ispin))
|
||||
|
||||
! Compute dynamic correction for BSE via perturbation theory
|
||||
|
||||
if(evDyn) then
|
||||
|
||||
! call Bethe_Salpeter_2_dynamic_perturbation_iterative(TDA,eta,nBas,nC,nO,nV,nR,nS,eHF(:),eGF(:), &
|
||||
! OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
|
||||
else
|
||||
call BSE2_dynamic_perturbation(TDA,eta,nBas,nC,nO,nV,nR,nS,eHF(:),eGF(:),OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
|
||||
end if
|
||||
|
||||
end if
|
||||
|
||||
!-------------------
|
||||
! Triplet manifold
|
||||
!-------------------
|
||||
|
||||
if(triplet_manifold) then
|
||||
|
||||
ispin = 2
|
||||
EcBSE(ispin) = 0d0
|
||||
|
||||
! Compute BSE2 excitation energies
|
||||
|
||||
call linear_response(ispin,.false.,TDA,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGF,ERI, &
|
||||
rho,EcBSE(ispin),OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
|
||||
call print_excitation('BSE2 ',ispin,nS,OmBSE(:,ispin))
|
||||
|
||||
! Compute dynamic correction for BSE via perturbation theory
|
||||
|
||||
if(evDyn) then
|
||||
|
||||
! call Bethe_Salpeter_2_dynamic_perturbation_iterative(TDA,eta,nBas,nC,nO,nV,nR,nS,eHF(:),eGF(:), &
|
||||
! OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
|
||||
else
|
||||
call BSE2_dynamic_perturbation(TDA,eta,nBas,nC,nO,nV,nR,nS,eHF(:),eGF(:),OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
|
||||
end if
|
||||
|
||||
end if
|
||||
|
||||
end subroutine BSE2
|
76
src/QuAcK/BSE2_A_matrix_dynamic.f90
Normal file
76
src/QuAcK/BSE2_A_matrix_dynamic.f90
Normal file
@ -0,0 +1,76 @@
|
||||
subroutine BSE2_A_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,lambda,eGW,OmRPA,OmBSE,rho,A_dyn)
|
||||
|
||||
! Compute the dynamic part of the Bethe-Salpeter equation matrices
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: nBas,nC,nO,nV,nR,nS
|
||||
double precision,intent(in) :: eta
|
||||
double precision,intent(in) :: lambda
|
||||
double precision,intent(in) :: eGW(nBas)
|
||||
double precision,intent(in) :: OmRPA(nS)
|
||||
double precision,intent(in) :: OmBSE
|
||||
double precision,intent(in) :: rho(nBas,nBas,nS)
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: maxS
|
||||
double precision :: chi
|
||||
double precision :: eps
|
||||
integer :: i,j,a,b,ia,jb,kc
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: A_dyn(nS,nS)
|
||||
|
||||
! Initialization
|
||||
|
||||
A_dyn(:,:) = 0d0
|
||||
|
||||
! Number of poles taken into account
|
||||
|
||||
maxS = nS
|
||||
|
||||
! Build dynamic A matrix
|
||||
|
||||
ia = 0
|
||||
do i=nC+1,nO
|
||||
do a=nO+1,nBas-nR
|
||||
ia = ia + 1
|
||||
jb = 0
|
||||
do j=nC+1,nO
|
||||
do b=nO+1,nBas-nR
|
||||
jb = jb + 1
|
||||
|
||||
chi = 0d0
|
||||
do kc=1,maxS
|
||||
|
||||
eps = OmRPA(kc)**2 + eta**2
|
||||
chi = chi + rho(i,j,kc)*rho(a,b,kc)*OmRPA(kc)/eps
|
||||
|
||||
enddo
|
||||
|
||||
A_dyn(ia,jb) = A_dyn(ia,jb) - 4d0*lambda*chi
|
||||
|
||||
chi = 0d0
|
||||
do kc=1,maxS
|
||||
|
||||
eps = (OmBSE - OmRPA(kc) - (eGW(a) - eGW(j)))**2 + eta**2
|
||||
chi = chi + rho(i,j,kc)*rho(a,b,kc)*(OmBSE - OmRPA(kc) - (eGW(a) - eGW(j)))/eps
|
||||
|
||||
eps = (OmBSE - OmRPA(kc) - (eGW(b) - eGW(i)))**2 + eta**2
|
||||
chi = chi + rho(i,j,kc)*rho(a,b,kc)*(OmBSE - OmRPA(kc) - (eGW(b) - eGW(i)))/eps
|
||||
|
||||
enddo
|
||||
|
||||
A_dyn(ia,jb) = A_dyn(ia,jb) - 2d0*lambda*chi
|
||||
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
end subroutine BSE2_A_matrix_dynamic
|
66
src/QuAcK/BSE2_ZA_matrix_dynamic.f90
Normal file
66
src/QuAcK/BSE2_ZA_matrix_dynamic.f90
Normal file
@ -0,0 +1,66 @@
|
||||
subroutine BSE2_ZA_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,lambda,eGW,OmRPA,OmBSE,rho,ZA_dyn)
|
||||
|
||||
! Compute the dynamic part of the Bethe-Salpeter equation matrices
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: nBas,nC,nO,nV,nR,nS
|
||||
double precision,intent(in) :: eta
|
||||
double precision,intent(in) :: lambda
|
||||
double precision,intent(in) :: eGW(nBas)
|
||||
double precision,intent(in) :: OmRPA(nS)
|
||||
double precision,intent(in) :: OmBSE
|
||||
double precision,intent(in) :: rho(nBas,nBas,nS)
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: maxS
|
||||
double precision :: chi
|
||||
double precision :: eps
|
||||
integer :: i,j,a,b,ia,jb,kc
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: ZA_dyn(nS,nS)
|
||||
|
||||
! Initialization
|
||||
|
||||
ZA_dyn(:,:) = 0d0
|
||||
|
||||
! Number of poles taken into account
|
||||
|
||||
maxS = nS
|
||||
|
||||
! Build dynamic A matrix
|
||||
|
||||
ia = 0
|
||||
do i=nC+1,nO
|
||||
do a=nO+1,nBas-nR
|
||||
ia = ia + 1
|
||||
jb = 0
|
||||
do j=nC+1,nO
|
||||
do b=nO+1,nBas-nR
|
||||
jb = jb + 1
|
||||
|
||||
chi = 0d0
|
||||
do kc=1,maxS
|
||||
|
||||
eps = (OmBSE - OmRPA(kc) - (eGW(a) - eGW(j)))**2 + eta**2
|
||||
chi = chi + rho(i,j,kc)*rho(a,b,kc)*((OmBSE - OmRPA(kc) - (eGW(a) - eGW(j)))/eps)**2
|
||||
|
||||
eps = (OmBSE - OmRPA(kc) - (eGW(b) - eGW(i)))**2 + eta**2
|
||||
chi = chi + rho(i,j,kc)*rho(a,b,kc)*((OmBSE - OmRPA(kc) - (eGW(b) - eGW(i)))/eps)**2
|
||||
|
||||
enddo
|
||||
|
||||
ZA_dyn(ia,jb) = ZA_dyn(ia,jb) + 2d0*lambda*chi
|
||||
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
end subroutine BSE2_ZA_matrix_dynamic
|
117
src/QuAcK/BSE2_dynamic_perturbation.f90
Normal file
117
src/QuAcK/BSE2_dynamic_perturbation.f90
Normal file
@ -0,0 +1,117 @@
|
||||
subroutine BSE2_dynamic_perturbation(TDA,eta,nBas,nC,nO,nV,nR,nS,eHF,eGF,OmBSE,XpY,XmY)
|
||||
|
||||
! Compute dynamical effects via perturbation theory for BSE
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
logical,intent(in) :: TDA
|
||||
double precision,intent(in) :: eta
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nC
|
||||
integer,intent(in) :: nO
|
||||
integer,intent(in) :: nV
|
||||
integer,intent(in) :: nR
|
||||
integer,intent(in) :: nS
|
||||
|
||||
double precision,intent(in) :: eHF(nBas)
|
||||
double precision,intent(in) :: eGF(nBas)
|
||||
double precision,intent(in) :: OmBSE(nS)
|
||||
double precision,intent(in) :: XpY(nS,nS)
|
||||
double precision,intent(in) :: XmY(nS,nS)
|
||||
|
||||
! Local variables
|
||||
|
||||
logical :: dTDA = .false.
|
||||
integer :: ia
|
||||
integer,parameter :: maxS = 10
|
||||
double precision :: gapGF
|
||||
|
||||
double precision,allocatable :: OmDyn(:)
|
||||
double precision,allocatable :: ZDyn(:)
|
||||
double precision,allocatable :: X(:)
|
||||
double precision,allocatable :: Y(:)
|
||||
|
||||
double precision,allocatable :: Ap_dyn(:,:)
|
||||
double precision,allocatable :: Am_dyn(:,:)
|
||||
double precision,allocatable :: ZAp_dyn(:,:)
|
||||
double precision,allocatable :: ZAm_dyn(:,:)
|
||||
|
||||
double precision,allocatable :: Bp_dyn(:,:)
|
||||
double precision,allocatable :: Bm_dyn(:,:)
|
||||
double precision,allocatable :: ZBp_dyn(:,:)
|
||||
double precision,allocatable :: ZBm_dyn(:,:)
|
||||
|
||||
! Memory allocation
|
||||
|
||||
allocate(OmDyn(nS),ZDyn(nS),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),Bm_dyn(nS,nS),ZBp_dyn(nS,nS),ZBm_dyn(nS,nS))
|
||||
|
||||
gapGF = eGF(nO+1) - eGF(nO)
|
||||
|
||||
write(*,*) '---------------------------------------------------------------------------------------------------'
|
||||
write(*,*) ' First-order dynamical correction to static 2nd-order Bethe-Salpeter excitation energies '
|
||||
write(*,*) '---------------------------------------------------------------------------------------------------'
|
||||
write(*,'(2X,A5,1X,A20,1X,A20,1X,A20,1X,A20)') '#','Static (eV)','Dynamic (eV)','Correction (eV)','Renorm. (eV)'
|
||||
write(*,*) '---------------------------------------------------------------------------------------------------'
|
||||
|
||||
do ia=1,min(nS,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 BSE2_A_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,1d0,eHF(:),eGF(:),OmBSE(ia),Ap_dyn(:,:))
|
||||
|
||||
! Renormalization factor of the resonant parts for dynamical TDA
|
||||
|
||||
call BSE2_ZA_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,1d0,eHF(:),eGF(:),OmBSE(ia),ZAp_dyn(:,:))
|
||||
|
||||
ZDyn(ia) = dot_product(X(:),matmul(ZAp_dyn(:,:),X(:)))
|
||||
OmDyn(ia) = dot_product(X(:),matmul(Ap_dyn(:,:),X(:)))
|
||||
|
||||
else
|
||||
|
||||
! Resonant and anti-resonant part of the BSE correction
|
||||
|
||||
! call Bethe_Salpeter_AB_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,1d0,eHF(:),eGF(:),OmBSE(ia), &
|
||||
! Ap_dyn(:,:),Am_dyn(:,:),Bp_dyn(:,:),Bm_dyn(:,:))
|
||||
|
||||
! Renormalization factor of the resonant and anti-resonant parts
|
||||
|
||||
! call Bethe_Salpeter_ZAB_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,1d0,eHF(:),eGF(:),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)') &
|
||||
ia,OmBSE(ia)*HaToeV,(OmBSE(ia)+OmDyn(ia))*HaToeV,OmDyn(ia)*HaToeV,ZDyn(ia)
|
||||
|
||||
if(OmBSE(ia) > gapGF) write(*,*) ' !!! BSE2 neutral excitation larger than the GF2 gap !!! '
|
||||
|
||||
end do
|
||||
write(*,*) '---------------------------------------------------------------------------------------------------'
|
||||
write(*,*)
|
||||
|
||||
end subroutine BSE2_dynamic_perturbation
|
Loading…
Reference in New Issue
Block a user