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BSE2

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This commit is contained in:
Pierre-Francois Loos 2020-06-02 13:20:20 +02:00
parent 434d5e9c52
commit 862314e414
4 changed files with 21 additions and 26 deletions
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4
src/QuAcK/BSE2.f90
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@ -61,7 +61,7 @@ subroutine BSE2(TDA,singlet_manifold,triplet_manifold,eta,nBas,nC,nO,nV,nR,nS,ER
! call Bethe_Salpeter_2_dynamic_perturbation_iterative(TDA,eta,nBas,nC,nO,nV,nR,nS,eHF(:),eGF(:), & ! call Bethe_Salpeter_2_dynamic_perturbation_iterative(TDA,eta,nBas,nC,nO,nV,nR,nS,eHF(:),eGF(:), &
! OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin)) ! OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
else else
call BSE2_dynamic_perturbation(singlet_manifold,triplet_manifold,eta,nBas,nC,nO,nV,nR,nS, & call BSE2_dynamic_perturbation(ispin,eta,nBas,nC,nO,nV,nR,nS, &
ERI(:,:,:,:),eHF(:),eGF(:),OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin)) ERI(:,:,:,:),eHF(:),eGF(:),OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
end if end if
@ -89,7 +89,7 @@ subroutine BSE2(TDA,singlet_manifold,triplet_manifold,eta,nBas,nC,nO,nV,nR,nS,ER
! call Bethe_Salpeter_2_dynamic_perturbation_iterative(TDA,eta,nBas,nC,nO,nV,nR,nS,eHF(:),eGF(:), & ! call Bethe_Salpeter_2_dynamic_perturbation_iterative(TDA,eta,nBas,nC,nO,nV,nR,nS,eHF(:),eGF(:), &
! OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin)) ! OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
else else
call BSE2_dynamic_perturbation(singlet_manifold,triplet_manifold,eta,nBas,nC,nO,nV,nR,nS, & call BSE2_dynamic_perturbation(ispin,eta,nBas,nC,nO,nV,nR,nS, &
ERI(:,:,:,:),eHF(:),eGF(:),OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin)) ERI(:,:,:,:),eHF(:),eGF(:),OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
end if end if

10
src/QuAcK/BSE2_A_matrix_dynamic.f90
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@ -1,5 +1,4 @@
subroutine BSE2_A_matrix_dynamic(singlet_manifold,triplet_manifold,eta,nBas,nC,nO,nV,nR,nS,lambda, & subroutine BSE2_A_matrix_dynamic(ispin,eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,eHF,eGF,OmBSE,A_dyn,ZA_dyn)
ERI,eHF,eGF,OmBSE,A_dyn,ZA_dyn)
! Compute the resonant part of the dynamic BSE2 matrix ! Compute the resonant part of the dynamic BSE2 matrix
@ -8,8 +7,7 @@ subroutine BSE2_A_matrix_dynamic(singlet_manifold,triplet_manifold,eta,nBas,nC,n
! Input variables ! Input variables
logical,intent(in) :: singlet_manifold integer,intent(in) :: ispin
logical,intent(in) :: triplet_manifold
integer,intent(in) :: nBas,nC,nO,nV,nR,nS integer,intent(in) :: nBas,nC,nO,nV,nR,nS
double precision,intent(in) :: eta double precision,intent(in) :: eta
double precision,intent(in) :: lambda double precision,intent(in) :: lambda
@ -37,7 +35,7 @@ subroutine BSE2_A_matrix_dynamic(singlet_manifold,triplet_manifold,eta,nBas,nC,n
! Second-order correlation kernel for the block A of the singlet manifold ! Second-order correlation kernel for the block A of the singlet manifold
if(singlet_manifold) then if(ispin == 1) then
ia = 0 ia = 0
do i=nC+1,nO do i=nC+1,nO
@ -105,7 +103,7 @@ subroutine BSE2_A_matrix_dynamic(singlet_manifold,triplet_manifold,eta,nBas,nC,n
! Second-order correlation kernel for the block A of the triplet manifold ! Second-order correlation kernel for the block A of the triplet manifold
if(triplet_manifold) then if(ispin == 2) then
ia = 0 ia = 0
do i=nC+1,nO do i=nC+1,nO

24
src/QuAcK/BSE2_B_matrix_dynamic.f90
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@ -1,5 +1,4 @@
subroutine BSE2_B_matrix_dynamic(singlet_manifold,triplet_manifold,eta,nBas,nC,nO,nV,nR,nS,lambda, & subroutine BSE2_B_matrix_dynamic(ispin,eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,eHF,eGF,OmBSE,B_dyn,ZB_dyn)
ERI,eHF,eGF,OmBSE,B_dyn,ZB_dyn)
! Compute the anti-resonant part of the dynamic BSE2 matrix ! Compute the anti-resonant part of the dynamic BSE2 matrix
@ -8,8 +7,7 @@ subroutine BSE2_B_matrix_dynamic(singlet_manifold,triplet_manifold,eta,nBas,nC,n
! Input variables ! Input variables
logical,intent(in) :: singlet_manifold integer,intent(in) :: ispin
logical,intent(in) :: triplet_manifold
integer,intent(in) :: nBas,nC,nO,nV,nR,nS integer,intent(in) :: nBas,nC,nO,nV,nR,nS
double precision,intent(in) :: eta double precision,intent(in) :: eta
double precision,intent(in) :: lambda double precision,intent(in) :: lambda
@ -37,7 +35,7 @@ subroutine BSE2_B_matrix_dynamic(singlet_manifold,triplet_manifold,eta,nBas,nC,n
! Second-order correlation kernel for the block A of the singlet manifold ! Second-order correlation kernel for the block A of the singlet manifold
if(singlet_manifold) then if(ispin == 1) then
ia = 0 ia = 0
do i=nC+1,nO do i=nC+1,nO
@ -52,14 +50,14 @@ subroutine BSE2_B_matrix_dynamic(singlet_manifold,triplet_manifold,eta,nBas,nC,n
do k=nC+1,nO do k=nC+1,nO
do c=nO+1,nBas-nR do c=nO+1,nBas-nR
dem = OmBSE - eGF(a) + eGF(k) - eGF(c) + eGF(j) dem = - eGF(a) + eGF(k) - eGF(c) + eGF(j)
num = 2d0*ERI(b,k,i,c)*ERI(a,c,j,k) - ERI(b,k,i,c)*ERI(a,c,k,j) & num = 2d0*ERI(b,k,i,c)*ERI(a,c,j,k) - ERI(b,k,i,c)*ERI(a,c,k,j) &
- ERI(b,k,c,i)*ERI(a,c,j,k) + 2d0*ERI(b,k,c,i)*ERI(a,c,k,j) - ERI(b,k,c,i)*ERI(a,c,j,k) + 2d0*ERI(b,k,c,i)*ERI(a,c,k,j)
B_dyn(ia,jb) = B_dyn(ia,jb) - num*dem/(dem**2 + eta**2) B_dyn(ia,jb) = B_dyn(ia,jb) - num*dem/(dem**2 + eta**2)
ZB_dyn(ia,jb) = ZB_dyn(ia,jb) + num*(dem**2 - eta**2)/(dem**2 + eta**2)**2 ZB_dyn(ia,jb) = ZB_dyn(ia,jb) + num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
dem = OmBSE + eGF(i) - eGF(c) + eGF(k) - eGF(b) dem = + eGF(i) - eGF(c) + eGF(k) - eGF(b)
num = 2d0*ERI(b,c,i,k)*ERI(a,k,j,c) - ERI(b,c,i,k)*ERI(a,k,c,j) & num = 2d0*ERI(b,c,i,k)*ERI(a,k,j,c) - ERI(b,c,i,k)*ERI(a,k,c,j) &
- ERI(b,c,k,i)*ERI(a,k,j,c) + 2d0*ERI(b,c,k,i)*ERI(a,k,c,j) - ERI(b,c,k,i)*ERI(a,k,j,c) + 2d0*ERI(b,c,k,i)*ERI(a,k,c,j)
@ -72,7 +70,7 @@ subroutine BSE2_B_matrix_dynamic(singlet_manifold,triplet_manifold,eta,nBas,nC,n
do c=nO+1,nBas-nR do c=nO+1,nBas-nR
do d=nO+1,nBas-nR do d=nO+1,nBas-nR
dem = OmBSE + eGF(i) + eGF(j) - eGF(c) - eGF(d) dem = + eGF(i) + eGF(j) - eGF(c) - eGF(d)
num = 2d0*ERI(a,b,c,d)*ERI(c,d,i,j) - ERI(a,b,c,d)*ERI(c,d,j,i) & num = 2d0*ERI(a,b,c,d)*ERI(c,d,i,j) - ERI(a,b,c,d)*ERI(c,d,j,i) &
- ERI(a,b,d,c)*ERI(c,d,i,j) + 2d0*ERI(a,b,d,c)*ERI(c,d,j,i) - ERI(a,b,d,c)*ERI(c,d,i,j) + 2d0*ERI(a,b,d,c)*ERI(c,d,j,i)
@ -105,7 +103,7 @@ subroutine BSE2_B_matrix_dynamic(singlet_manifold,triplet_manifold,eta,nBas,nC,n
! Second-order correlation kernel for the block A of the triplet manifold ! Second-order correlation kernel for the block A of the triplet manifold
if(triplet_manifold) then if(ispin == 2) then
ia = 0 ia = 0
do i=nC+1,nO do i=nC+1,nO
@ -120,13 +118,13 @@ subroutine BSE2_B_matrix_dynamic(singlet_manifold,triplet_manifold,eta,nBas,nC,n
do k=nC+1,nO do k=nC+1,nO
do c=nO+1,nBas-nR do c=nO+1,nBas-nR
dem = OmBSE - eGF(a) + eGF(k) - eGF(c) + eGF(j) dem = - eGF(a) + eGF(k) - eGF(c) + eGF(j)
num = 2d0*ERI(b,k,i,c)*ERI(a,c,j,k) - ERI(b,k,i,c)*ERI(a,c,k,j) - ERI(b,k,c,i)*ERI(a,c,j,k) num = 2d0*ERI(b,k,i,c)*ERI(a,c,j,k) - ERI(b,k,i,c)*ERI(a,c,k,j) - ERI(b,k,c,i)*ERI(a,c,j,k)
B_dyn(ia,jb) = B_dyn(ia,jb) - num*dem/(dem**2 + eta**2) B_dyn(ia,jb) = B_dyn(ia,jb) - num*dem/(dem**2 + eta**2)
ZB_dyn(ia,jb) = ZB_dyn(ia,jb) + num*(dem**2 - eta**2)/(dem**2 + eta**2)**2 ZB_dyn(ia,jb) = ZB_dyn(ia,jb) + num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
dem = OmBSE + eGF(i) - eGF(c) + eGF(k) - eGF(b) dem = + eGF(i) - eGF(c) + eGF(k) - eGF(b)
num = 2d0*ERI(b,c,i,k)*ERI(a,k,j,c) - ERI(b,c,i,k)*ERI(a,k,c,j) - ERI(b,c,k,i)*ERI(a,k,j,c) num = 2d0*ERI(b,c,i,k)*ERI(a,k,j,c) - ERI(b,c,i,k)*ERI(a,k,c,j) - ERI(b,c,k,i)*ERI(a,k,j,c)
B_dyn(ia,jb) = B_dyn(ia,jb) - num*dem/(dem**2 + eta**2) B_dyn(ia,jb) = B_dyn(ia,jb) - num*dem/(dem**2 + eta**2)
@ -138,7 +136,7 @@ subroutine BSE2_B_matrix_dynamic(singlet_manifold,triplet_manifold,eta,nBas,nC,n
do c=nO+1,nBas-nR do c=nO+1,nBas-nR
do d=nO+1,nBas-nR do d=nO+1,nBas-nR
dem = OmBSE + eGF(i) + eGF(j) - eGF(c) - eGF(d) dem = + eGF(i) + eGF(j) - eGF(c) - eGF(d)
num = ERI(a,b,c,d)*ERI(c,d,j,i) + ERI(a,b,d,c)*ERI(c,d,i,j) num = ERI(a,b,c,d)*ERI(c,d,j,i) + ERI(a,b,d,c)*ERI(c,d,i,j)
B_dyn(ia,jb) = B_dyn(ia,jb) - 0.5d0*num*dem/(dem**2 + eta**2) B_dyn(ia,jb) = B_dyn(ia,jb) - 0.5d0*num*dem/(dem**2 + eta**2)
@ -150,7 +148,7 @@ subroutine BSE2_B_matrix_dynamic(singlet_manifold,triplet_manifold,eta,nBas,nC,n
do k=nC+1,nO do k=nC+1,nO
do l=nC+1,nO do l=nC+1,nO
dem = OmBSE - eGF(a) - eGF(b) + eGF(k) + eGF(l) dem = - eGF(a) - eGF(b) + eGF(k) + eGF(l)
num = ERI(a,b,k,l)*ERI(k,l,j,i) + ERI(a,b,l,k)*ERI(k,l,i,j) num = ERI(a,b,k,l)*ERI(k,l,j,i) + ERI(a,b,l,k)*ERI(k,l,i,j)
B_dyn(ia,jb) = B_dyn(ia,jb) - 0.5d0*num*dem/(dem**2 + eta**2) B_dyn(ia,jb) = B_dyn(ia,jb) - 0.5d0*num*dem/(dem**2 + eta**2)

9
src/QuAcK/BSE2_dynamic_perturbation.f90
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@ -1,4 +1,4 @@
subroutine BSE2_dynamic_perturbation(singlet_manifold,triplet_manifold,eta,nBas,nC,nO,nV,nR,nS,ERI,eHF,eGF,OmBSE,XpY,XmY) subroutine BSE2_dynamic_perturbation(ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,eHF,eGF,OmBSE,XpY,XmY)
! Compute dynamical effects via perturbation theory for BSE ! Compute dynamical effects via perturbation theory for BSE
@ -7,8 +7,7 @@ subroutine BSE2_dynamic_perturbation(singlet_manifold,triplet_manifold,eta,nBas,
! Input variables ! Input variables
logical,intent(in) :: singlet_manifold integer,intent(in) :: ispin
logical,intent(in) :: triplet_manifold
double precision,intent(in) :: eta double precision,intent(in) :: eta
integer,intent(in) :: nBas integer,intent(in) :: nBas
integer,intent(in) :: nC integer,intent(in) :: nC
@ -63,7 +62,7 @@ subroutine BSE2_dynamic_perturbation(singlet_manifold,triplet_manifold,eta,nBas,
! Resonant part of the BSE correction for dynamical TDA ! Resonant part of the BSE correction for dynamical TDA
call BSE2_A_matrix_dynamic(singlet_manifold,triplet_manifold,eta,nBas,nC,nO,nV,nR,nS,1d0, & call BSE2_A_matrix_dynamic(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0, &
ERI(:,:,:,:),eHF(:),eGF(:),OmBSE(ia),A_dyn(:,:),ZA_dyn(:,:)) ERI(:,:,:,:),eHF(:),eGF(:),OmBSE(ia),A_dyn(:,:),ZA_dyn(:,:))
if(dTDA) then if(dTDA) then
@ -75,7 +74,7 @@ subroutine BSE2_dynamic_perturbation(singlet_manifold,triplet_manifold,eta,nBas,
! Anti-resonant part of the BSE correction ! Anti-resonant part of the BSE correction
call BSE2_B_matrix_dynamic(singlet_manifold,triplet_manifold,eta,nBas,nC,nO,nV,nR,nS,1d0, & call BSE2_B_matrix_dynamic(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0, &
ERI(:,:,:,:),eHF(:),eGF(:),OmBSE(ia),B_dyn(:,:),ZB_dyn(:,:)) ERI(:,:,:,:),eHF(:),eGF(:),OmBSE(ia),B_dyn(:,:),ZB_dyn(:,:))
ZDyn(ia) = dot_product(X(:),matmul(ZA_dyn(:,:),X(:))) & ZDyn(ia) = dot_product(X(:),matmul(ZA_dyn(:,:),X(:))) &