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GF2 BSE2 rename

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This commit is contained in:
Pierre-Francois Loos 2023-07-04 12:07:38 +02:00
parent d704b367bc
commit b851d09c48
7 changed files with 31 additions and 31 deletions
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24
src/GF/GF2_phBSE2.f90
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@ -56,8 +56,8 @@ subroutine GF2_phBSE2(TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,n
! Compute static kernel
call BSE2_A_matrix_static(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,A_sta(:,:,ispin))
if(.not.TDA) call BSE2_B_matrix_static(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,B_sta(:,:,ispin))
call GF2_phBSE2_static_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,A_sta(:,:,ispin))
if(.not.TDA) call GF2_phBSE2_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,B_sta(:,:,ispin))
! Compute BSE2 excitation energies
@ -73,12 +73,12 @@ subroutine GF2_phBSE2(TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,n
if(evDyn) then
call BSE2_dynamic_perturbation_iterative(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGF, &
A_sta(:,:,ispin),B_sta(:,:,ispin),OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
call GF2_phBSE2_dynamic_perturbation_iterative(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGF, &
A_sta(:,:,ispin),B_sta(:,:,ispin),OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
else
call BSE2_dynamic_perturbation(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGF, &
A_sta(:,:,ispin),B_sta(:,:,ispin),OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
call GF2_phBSE2_dynamic_perturbation(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGF, &
A_sta(:,:,ispin),B_sta(:,:,ispin),OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
end if
@ -97,8 +97,8 @@ subroutine GF2_phBSE2(TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,n
! Compute static kernel
call BSE2_A_matrix_static(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,A_sta(:,:,ispin))
if(.not.TDA) call BSE2_B_matrix_static(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,B_sta(:,:,ispin))
call GF2_phBSE2_static_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,A_sta(:,:,ispin))
if(.not.TDA) call GF2_phBSE2_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,B_sta(:,:,ispin))
! Compute BSE2 excitation energies
@ -113,12 +113,12 @@ subroutine GF2_phBSE2(TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,n
if(evDyn) then
call BSE2_dynamic_perturbation_iterative(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGF, &
A_sta(:,:,ispin),B_sta(:,:,ispin),OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
call GF2_phBSE2_dynamic_perturbation_iterative(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGF, &
A_sta(:,:,ispin),B_sta(:,:,ispin),OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
else
call BSE2_dynamic_perturbation(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGF, &
A_sta(:,:,ispin),B_sta(:,:,ispin),OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
call GF2_phBSE2_dynamic_perturbation(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGF, &
A_sta(:,:,ispin),B_sta(:,:,ispin),OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
end if

4
src/GF/BSE2_A_matrix_dynamic.f90 → src/GF/GF2_phBSE2_dynamic_kernel_A.f90
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@ -1,4 +1,4 @@
subroutine BSE2_A_matrix_dynamic(ispin,eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,eGF,OmBSE,A_dyn,ZA_dyn)
subroutine GF2_phBSE2_dynamic_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,eGF,OmBSE,A_dyn,ZA_dyn)
! Compute the resonant part of the dynamic BSE2 matrix
@ -165,4 +165,4 @@ subroutine BSE2_A_matrix_dynamic(ispin,eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,eGF,Om
end if
end subroutine BSE2_A_matrix_dynamic
end subroutine

4
src/GF/BSE2_B_matrix_dynamic.f90 → src/GF/GF2_phBSE2_dynamic_kernel_B.f90
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@ -1,4 +1,4 @@
subroutine BSE2_B_matrix_dynamic(ispin,eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,eGF,B_dyn)
subroutine GF2_phBSE2_dynamic_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,eGF,B_dyn)
! Compute the anti-resonant part of the dynamic BSE2 matrix
@ -154,4 +154,4 @@ subroutine BSE2_B_matrix_dynamic(ispin,eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,eGF,B_
end if
end subroutine BSE2_B_matrix_dynamic
end subroutine

10
src/GF/BSE2_dynamic_perturbation.f90 → src/GF/GF2_phBSE2_dynamic_perturbation.f90
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@ -1,4 +1,4 @@
subroutine BSE2_dynamic_perturbation(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGF,A_sta,B_sta,OmBSE,XpY,XmY)
subroutine GF2_phBSE2_dynamic_perturbation(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGF,A_sta,B_sta,OmBSE,XpY,XmY)
! Compute dynamical effects via perturbation theory for BSE
@ -78,7 +78,7 @@ subroutine BSE2_dynamic_perturbation(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,dipo
! Resonant part of the BSE correction for dynamical TDA
call BSE2_A_matrix_dynamic(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,+OmBSE(ia),Ap_dyn,ZAp_dyn)
call GF2_phBSE2_dynamic_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,+OmBSE(ia),Ap_dyn,ZAp_dyn)
if(dTDA) then
@ -89,9 +89,9 @@ subroutine BSE2_dynamic_perturbation(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,dipo
! Second part of the resonant and anti-resonant part of the BSE correction (frequency independent)
call BSE2_A_matrix_dynamic(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,-OmBSE(ia),Am_dyn,ZAm_dyn)
call GF2_phBSE2_dynamic_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,-OmBSE(ia),Am_dyn,ZAm_dyn)
call BSE2_B_matrix_dynamic(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,B_dyn)
call GF2_phBSE2_dynamic_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,B_dyn)
ZDyn(ia) = dot_product(X,matmul(ZAp_dyn,X)) &
+ dot_product(Y,matmul(ZAm_dyn,Y))
@ -113,4 +113,4 @@ subroutine BSE2_dynamic_perturbation(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,dipo
write(*,*) '---------------------------------------------------------------------------------------------------'
write(*,*)
end subroutine BSE2_dynamic_perturbation
end subroutine

12
src/GF/BSE2_dynamic_perturbation_iterative.f90 → src/GF/GF2_phBSE2_dynamic_perturbation_iterative.f90
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@ -1,5 +1,5 @@
subroutine BSE2_dynamic_perturbation_iterative(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int, &
eHF,eGF,A_sta,B_sta,OmBSE,XpY,XmY)
subroutine GF2_phBSE2_dynamic_perturbation_iterative(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int, &
eHF,eGF,A_sta,B_sta,OmBSE,XpY,XmY)
! Compute self-consistently the dynamical effects via perturbation theory for BSE2
@ -100,7 +100,7 @@ subroutine BSE2_dynamic_perturbation_iterative(dTDA,ispin,eta,nBas,nC,nO,nV,nR,n
Y(:) = 0.5d0*(XpY(ia,:) - XmY(ia,:))
! Resonant part of the BSE correction
call BSE2_A_matrix_dynamic(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,+OmOld(ia),Ap_dyn,ZAp_dyn)
call GF2_phBSE2_dynamic_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,+OmOld(ia),Ap_dyn,ZAp_dyn)
if(dTDA) then
@ -111,9 +111,9 @@ subroutine BSE2_dynamic_perturbation_iterative(dTDA,ispin,eta,nBas,nC,nO,nV,nR,n
! Anti-resonant part of the BSE correction
call BSE2_A_matrix_dynamic(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,-OmOld(ia),Am_dyn,ZAm_dyn)
call GF2_phBSE2_dynamic_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,-OmOld(ia),Am_dyn,ZAm_dyn)
call BSE2_B_matrix_dynamic(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,B_dyn)
call GF2_phBSE2_dynamic_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,B_dyn)
ZDyn(ia) = dot_product(X,matmul(ZAp_dyn,X)) &
+ dot_product(Y,matmul(ZAm_dyn,Y))
@ -152,4 +152,4 @@ subroutine BSE2_dynamic_perturbation_iterative(dTDA,ispin,eta,nBas,nC,nO,nV,nR,n
endif
end subroutine BSE2_dynamic_perturbation_iterative
end subroutine

4
src/GF/BSE2_A_matrix_static.f90 → src/GF/GF2_phBSE2_static_kernel_A.f90
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@ -1,4 +1,4 @@
subroutine BSE2_A_matrix_static(ispin,eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,eGF,A_sta)
subroutine GF2_phBSE2_static_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,eGF,A_sta)
! Compute the resonant part of the static BSE2 matrix
@ -154,4 +154,4 @@ subroutine BSE2_A_matrix_static(ispin,eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,eGF,A_s
end if
end subroutine BSE2_A_matrix_static
end subroutine

4
src/GF/BSE2_B_matrix_static.f90 → src/GF/GF2_phBSE2_static_kernel_B.f90
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@ -1,4 +1,4 @@
subroutine BSE2_B_matrix_static(ispin,eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,eGF,B_sta)
subroutine GF2_phBSE2_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,eGF,B_sta)
! Compute the anti-resonant part of the static BSE2 matrix
@ -154,4 +154,4 @@ subroutine BSE2_B_matrix_static(ispin,eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,eGF,B_s
end if
end subroutine BSE2_B_matrix_static
end subroutine