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include B term in phBSE2@GW

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This commit is contained in:
Pierre-Francois Loos 2023-07-21 11:18:00 +02:00
parent d7e059c330
commit 6cc9802d00
8 changed files with 129 additions and 15 deletions
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4
input/options
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@ -5,7 +5,7 @@
# CC: maxSCF thresh DIIS n_diis # CC: maxSCF thresh DIIS n_diis
64 0.0000001 T 5 64 0.0000001 T 5
# spin: TDA singlet triplet spin_conserved spin_flip # spin: TDA singlet triplet spin_conserved spin_flip
F T T T T F T F T T
# GF: maxSCF thresh DIIS n_diis lin eta renorm reg # GF: maxSCF thresh DIIS n_diis lin eta renorm reg
256 0.00001 T 5 T 0.0 0 F 256 0.00001 T 5 T 0.0 0 F
# GW: maxSCF thresh DIIS n_diis lin eta COHSEX TDA_W reg # GW: maxSCF thresh DIIS n_diis lin eta COHSEX TDA_W reg
@ -15,4 +15,4 @@
# ACFDT: AC Kx XBS # ACFDT: AC Kx XBS
F F T F F T
# BSE: phBSE phBSE2 ppBSE dBSE dTDA # BSE: phBSE phBSE2 ppBSE dBSE dTDA
T F F T T T T F T T

6
src/GW/GW_excitation_density.f90
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@ -6,7 +6,11 @@ subroutine GW_excitation_density(nBas,nC,nO,nR,nS,ERI,XpY,rho)
! Input variables ! Input variables
integer,intent(in) :: nBas,nC,nO,nR,nS integer,intent(in) :: nBas
integer,intent(in) :: nC
integer,intent(in) :: nO
integer,intent(in) :: nR
integer,intent(in) :: nS
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas) double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
double precision,intent(in) :: XpY(nS,nS) double precision,intent(in) :: XpY(nS,nS)

21
src/GW/GW_phBSE2_dynamic_kernel_A.f90
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@ -1,4 +1,4 @@
subroutine GW_phBSE2_dynamic_kernel_A(eta,nBas,nC,nO,nV,nR,nS,eGW,W,OmBSE,A_dyn,ZA_dyn) subroutine GW_phBSE2_dynamic_kernel_A(eta,nBas,nC,nO,nV,nR,nS,eGW,W,OmBSE,KA_dyn,ZA_dyn)
! Compute the dynamic part of the Bethe-Salpeter equation matrices ! Compute the dynamic part of the Bethe-Salpeter equation matrices
@ -7,7 +7,12 @@ subroutine GW_phBSE2_dynamic_kernel_A(eta,nBas,nC,nO,nV,nR,nS,eGW,W,OmBSE,A_dyn,
! Input variables ! Input variables
integer,intent(in) :: nBas,nC,nO,nV,nR,nS 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) :: eta double precision,intent(in) :: eta
double precision,intent(in) :: W(nBas,nBas,nBas,nBas) double precision,intent(in) :: W(nBas,nBas,nBas,nBas)
double precision,intent(in) :: eGW(nBas) double precision,intent(in) :: eGW(nBas)
@ -21,14 +26,14 @@ subroutine GW_phBSE2_dynamic_kernel_A(eta,nBas,nC,nO,nV,nR,nS,eGW,W,OmBSE,A_dyn,
! Output variables ! Output variables
double precision,intent(out) :: A_dyn(nS,nS) double precision,intent(out) :: KA_dyn(nS,nS)
double precision,intent(out) :: ZA_dyn(nS,nS) double precision,intent(out) :: ZA_dyn(nS,nS)
! Build dynamic A matrix ! Build dynamic A matrix
jb = 0 jb = 0
!$omp parallel do default(private) shared(A_dyn,ZA_dyn,OmBSE,W,num,dem,eGW,nO,nBas,eta,nC,nR) !$omp parallel do default(private) shared(KA_dyn,ZA_dyn,OmBSE,W,num,dem,eGW,nO,nBas,eta,nC,nR)
do j=nC+1,nO do j=nC+1,nO
do b=nO+1,nBas-nR do b=nO+1,nBas-nR
jb = (b-nO) + (j-1)*(nBas-nO) jb = (b-nO) + (j-1)*(nBas-nO)
@ -44,13 +49,13 @@ subroutine GW_phBSE2_dynamic_kernel_A(eta,nBas,nC,nO,nV,nR,nS,eGW,W,OmBSE,A_dyn,
dem = OmBSE - eGW(a) - eGW(c) + eGW(k) + eGW(j) dem = OmBSE - eGW(a) - eGW(c) + eGW(k) + eGW(j)
num = 2d0*W(j,k,i,c)*W(a,c,b,k) num = 2d0*W(j,k,i,c)*W(a,c,b,k)
A_dyn(ia,jb) = A_dyn(ia,jb) - num*dem/(dem**2 + eta**2) KA_dyn(ia,jb) = KA_dyn(ia,jb) - num*dem/(dem**2 + eta**2)
ZA_dyn(ia,jb) = ZA_dyn(ia,jb) + num*(dem**2 - eta**2)/(dem**2 + eta**2)**2 ZA_dyn(ia,jb) = ZA_dyn(ia,jb) + num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
dem = OmBSE + eGW(i) - eGW(c) + eGW(k) - eGW(b) dem = OmBSE + eGW(i) - eGW(c) + eGW(k) - eGW(b)
num = 2d0*W(j,c,i,k)*W(a,k,b,c) num = 2d0*W(j,c,i,k)*W(a,k,b,c)
A_dyn(ia,jb) = A_dyn(ia,jb) - num*dem/(dem**2 + eta**2) KA_dyn(ia,jb) = KA_dyn(ia,jb) - num*dem/(dem**2 + eta**2)
ZA_dyn(ia,jb) = ZA_dyn(ia,jb) + num*(dem**2 - eta**2)/(dem**2 + eta**2)**2 ZA_dyn(ia,jb) = ZA_dyn(ia,jb) + num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
enddo enddo
@ -62,7 +67,7 @@ subroutine GW_phBSE2_dynamic_kernel_A(eta,nBas,nC,nO,nV,nR,nS,eGW,W,OmBSE,A_dyn,
dem = OmBSE + eGW(i) + eGW(j) - eGW(c) - eGW(d) dem = OmBSE + eGW(i) + eGW(j) - eGW(c) - eGW(d)
num = 2d0*W(a,j,c,d)*W(c,d,i,b) num = 2d0*W(a,j,c,d)*W(c,d,i,b)
A_dyn(ia,jb) = A_dyn(ia,jb) + num*dem/(dem**2 + eta**2) KA_dyn(ia,jb) = KA_dyn(ia,jb) + num*dem/(dem**2 + eta**2)
ZA_dyn(ia,jb) = ZA_dyn(ia,jb) - num*(dem**2 - eta**2)/(dem**2 + eta**2)**2 ZA_dyn(ia,jb) = ZA_dyn(ia,jb) - num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
enddo enddo
@ -74,7 +79,7 @@ subroutine GW_phBSE2_dynamic_kernel_A(eta,nBas,nC,nO,nV,nR,nS,eGW,W,OmBSE,A_dyn,
dem = OmBSE - eGW(a) - eGW(b) + eGW(k) + eGW(l) dem = OmBSE - eGW(a) - eGW(b) + eGW(k) + eGW(l)
num = 2d0*W(a,j,k,l)*W(k,l,i,b) num = 2d0*W(a,j,k,l)*W(k,l,i,b)
A_dyn(ia,jb) = A_dyn(ia,jb) + num*dem/(dem**2 + eta**2) KA_dyn(ia,jb) = KA_dyn(ia,jb) + num*dem/(dem**2 + eta**2)
ZA_dyn(ia,jb) = ZA_dyn(ia,jb) - num*(dem**2 - eta**2)/(dem**2 + eta**2)**2 ZA_dyn(ia,jb) = ZA_dyn(ia,jb) - num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
end do end do

88
src/GW/GW_phBSE2_dynamic_kernel_B.f90 Normal file
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@ -0,0 +1,88 @@
subroutine GW_phBSE2_dynamic_kernel_B(eta,nBas,nC,nO,nV,nR,nS,eGW,W,KB_dyn)
! Compute the dynamic part of the Bethe-Salpeter equation matrices
implicit none
include 'parameters.h'
! Input variables
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) :: eta
double precision,intent(in) :: W(nBas,nBas,nBas,nBas)
double precision,intent(in) :: eGW(nBas)
! Local variables
double precision :: num,dem
double precision :: eps
integer :: i,j,a,b,ia,jb,kc,k,c,l,d
! Output variables
double precision,intent(out) :: KB_dyn(nS,nS)
! Build dynamic B matrix
jb = 0
!$omp parallel do default(private) shared(KB_dyn,W,num,dem,eGW,nO,nBas,eta,nC,nR)
do j=nC+1,nO
do b=nO+1,nBas-nR
jb = (b-nO) + (j-1)*(nBas-nO)
ia = 0
do i=nC+1,nO
do a=nO+1,nBas-nR
ia = (a-nO) + (i-1)*(nBas-nO)
do k=nC+1,nO
do c=nO+1,nBas-nR
dem = - eGW(a) - eGW(c) + eGW(k) + eGW(j)
num = 2d0*W(b,k,i,c)*W(a,c,j,k)
KB_dyn(ia,jb) = KB_dyn(ia,jb) - num*dem/(dem**2 + eta**2)
dem = + eGW(i) - eGW(c) + eGW(k) - eGW(b)
num = 2d0*W(b,c,i,k)*W(a,k,j,c)
KB_dyn(ia,jb) = KB_dyn(ia,jb) - num*dem/(dem**2 + eta**2)
enddo
enddo
do c=nO+1,nBas-nR
do d=nO+1,nBas-nR
dem = + eGW(i) + eGW(j) - eGW(c) - eGW(d)
num = 2d0*W(a,b,c,d)*W(c,d,i,j)
KB_dyn(ia,jb) = KB_dyn(ia,jb) + num*dem/(dem**2 + eta**2)
enddo
enddo
do k=nC+1,nO
do l=nC+1,nO
dem = - eGW(a) - eGW(b) + eGW(k) + eGW(l)
num = 2d0*W(a,b,k,l)*W(k,l,i,j)
KB_dyn(ia,jb) = KB_dyn(ia,jb) + num*dem/(dem**2 + eta**2)
end do
end do
enddo
enddo
enddo
enddo
!$omp end parallel do
end subroutine

7
src/GW/GW_phBSE_dynamic_kernel_A.f90
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@ -7,7 +7,12 @@ subroutine GW_phBSE_dynamic_kernel_A(eta,nBas,nC,nO,nV,nR,nS,lambda,eGW,OmRPA,rh
! Input variables ! Input variables
integer,intent(in) :: nBas,nC,nO,nV,nR,nS 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) :: eta double precision,intent(in) :: eta
double precision,intent(in) :: lambda double precision,intent(in) :: lambda
double precision,intent(in) :: eGW(nBas) double precision,intent(in) :: eGW(nBas)

7
src/GW/GW_phBSE_dynamic_kernel_B.f90
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@ -7,7 +7,12 @@ subroutine GW_phBSE_dynamic_kernel_B(eta,nBas,nC,nO,nV,nR,nS,lambda,eGW,OmRPA,rh
! Input variables ! Input variables
integer,intent(in) :: nBas,nC,nO,nV,nR,nS 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) :: eta double precision,intent(in) :: eta
double precision,intent(in) :: lambda double precision,intent(in) :: lambda
double precision,intent(in) :: eGW(nBas) double precision,intent(in) :: eGW(nBas)

4
src/GW/GW_phBSE_dynamic_perturbation.f90
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@ -65,7 +65,7 @@ subroutine GW_phBSE_dynamic_perturbation(dophBSE2,dTDA,eta,nBas,nC,nO,nV,nR,nS,e
if(dophBSE2) then if(dophBSE2) then
write(*,*) write(*,*)
write(*,*) '*** Second-order BSE static kernel activated! ***' write(*,*) '*** Second-order BSE dynamic kernel activated! ***'
write(*,*) write(*,*)
allocate(W(nBas,nBas,nBas,nBas)) allocate(W(nBas,nBas,nBas,nBas))
@ -108,6 +108,8 @@ subroutine GW_phBSE_dynamic_perturbation(dophBSE2,dTDA,eta,nBas,nC,nO,nV,nR,nS,e
call GW_phBSE_dynamic_kernel_A(eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,OmRPA,rho_RPA,-OmBSE(ia),KAm_dyn,ZAm_dyn) call GW_phBSE_dynamic_kernel_A(eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,OmRPA,rho_RPA,-OmBSE(ia),KAm_dyn,ZAm_dyn)
call GW_phBSE_dynamic_kernel_B(eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,OmRPA,rho_RPA,KB_dyn) call GW_phBSE_dynamic_kernel_B(eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,OmRPA,rho_RPA,KB_dyn)
if(dophBSE2) call GW_phBSE2_dynamic_kernel_B(eta,nBas,nC,nO,nV,nR,nS,eGW,W,KB_dyn)
! Renormalization factor of the resonant and anti-resonant parts ! Renormalization factor of the resonant and anti-resonant parts
ZDyn(ia) = dot_product(X,matmul(ZAp_dyn,X)) & ZDyn(ia) = dot_product(X,matmul(ZAp_dyn,X)) &

7
src/GW/GW_phBSE_static_kernel_A.f90
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@ -7,7 +7,12 @@ subroutine GW_phBSE_static_kernel_A(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,Om,rho,KA
! Input variables ! Input variables
integer,intent(in) :: nBas,nC,nO,nV,nR,nS 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) :: eta double precision,intent(in) :: eta
double precision,intent(in) :: lambda double precision,intent(in) :: lambda
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas) double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)