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rename BSE files in GF2

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This commit is contained in:
Antoine Marie 2024-09-06 11:50:43 +02:00
parent 3111666d15
commit 95a7372e2f
23 changed files with 84 additions and 84 deletions
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8
src/GF/GG0F2.f90
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@ -86,11 +86,11 @@ subroutine GG0F2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,linearize,eta,regularize,
call GMP2(.false.,regularize,nBas,nC,nO,nV,nR,ERI,ENuc,EHF,eGF,Ec) call GMP2(.false.,regularize,nBas,nC,nO,nV,nR,ERI,ENuc,EHF,eGF,Ec)
call print_RG0F2(nBas,nO,eHF,SigC,eGF,Z,ENuc,ERHF,Ec) call print_RG0F2(nBas,nO,eHF,SigC,eGF,Z,ENuc,ERHF,Ec)
! Perform BSE2 calculation ! Perform BSE@GF2 calculation
if(dophBSE) then if(dophBSE) then
call GGF2_phBSE2(TDA,dBSE,dTDA,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eGF,EcBSE) call GGF2_phBSE(TDA,dBSE,dTDA,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eGF,EcBSE)
write(*,*) write(*,*)
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'
@ -101,11 +101,11 @@ subroutine GG0F2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,linearize,eta,regularize,
end if end if
! Perform ppBSE2 calculation ! Perform ppBSE@GF2 calculation
! if(doppBSE) then ! if(doppBSE) then
! !
! call GGF2_ppBSE2(TDA,dBSE,dTDA,eta,nBas,nC,nO,nV,nR,ERI,dipole_int,eGF,EcBSE) ! call GGF2_ppBSE(TDA,dBSE,dTDA,eta,nBas,nC,nO,nV,nR,ERI,dipole_int,eGF,EcBSE)
! write(*,*) ! write(*,*)
! write(*,*)'-------------------------------------------------------------------------------' ! write(*,*)'-------------------------------------------------------------------------------'

12
src/GF/GGF2_phBSE2.f90 → src/GF/GGF2_phBSE.f90
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@ -1,4 +1,4 @@
subroutine GGF2_phBSE2(TDA,dBSE,dTDA,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eGF,EcBSE) subroutine GGF2_phBSE(TDA,dBSE,dTDA,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eGF,EcBSE)
! Compute the second-order Bethe-Salpeter excitation energies ! Compute the second-order Bethe-Salpeter excitation energies
@ -51,21 +51,21 @@ subroutine GGF2_phBSE2(TDA,dBSE,dTDA,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eGF,
! Compute static kernel ! Compute static kernel
call RGF2_phBSE2_static_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,KA_sta) call RGF2_phBSE_static_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,KA_sta)
if(.not.TDA) call RGF2_phBSE2_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,KB_sta) if(.not.TDA) call RGF2_phBSE_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,KB_sta)
A_sta(:,:) = A_sta(:,:) + KA_sta(:,:) A_sta(:,:) = A_sta(:,:) + KA_sta(:,:)
if(.not.TDA) B_sta(:,:) = B_sta(:,:) + KB_sta(:,:) if(.not.TDA) B_sta(:,:) = B_sta(:,:) + KB_sta(:,:)
! Compute phBSE2@GF2 excitation energies ! Compute phBSE@GF2 excitation energies
call phLR(TDA,nS,A_sta,B_sta,EcBSE,OmBSE,XpY,XmY) call phLR(TDA,nS,A_sta,B_sta,EcBSE,OmBSE,XpY,XmY)
call print_excitation_energies('phBSE2@GGF2','spinorbital',nS,OmBSE) call print_excitation_energies('phBSE@GGF2','spinorbital',nS,OmBSE)
call phLR_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,dipole_int,OmBSE,XpY,XmY) call phLR_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,dipole_int,OmBSE,XpY,XmY)
! Compute dynamic correction for BSE via perturbation theory ! Compute dynamic correction for BSE via perturbation theory
! if(dBSE) & ! if(dBSE) &
! call GF2_phBSE2_dynamic_perturbation(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eGF,KA_sta,KB_sta,OmBSE,XpY,XmY) ! call GF2_phBSE_dynamic_perturbation(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eGF,KA_sta,KB_sta,OmBSE,XpY,XmY)
end subroutine end subroutine

8
src/GF/RG0F2.f90
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@ -87,11 +87,11 @@ subroutine RG0F2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,singlet,triplet,linearize,
call RMP2(.false.,regularize,nBas,nC,nO,nV,nR,ERI,ENuc,ERHF,eGF,Ec) call RMP2(.false.,regularize,nBas,nC,nO,nV,nR,ERI,ENuc,ERHF,eGF,Ec)
call print_RG0F2(nBas,nO,eHF,SigC,eGF,Z,ENuc,ERHF,Ec) call print_RG0F2(nBas,nO,eHF,SigC,eGF,Z,ENuc,ERHF,Ec)
! Perform BSE2 calculation ! Perform BSE@GF2 calculation
if(dophBSE) then if(dophBSE) then
call RGF2_phBSE2(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eGF,EcBSE) call RGF2_phBSE(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eGF,EcBSE)
write(*,*) write(*,*)
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'
@ -104,11 +104,11 @@ subroutine RG0F2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,singlet,triplet,linearize,
end if end if
! Perform ppBSE2 calculation ! Perform ppBSE@GF2 calculation
if(doppBSE) then if(doppBSE) then
call RGF2_ppBSE2(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,ERI,dipole_int,eGF,EcBSE) call RGF2_ppBSE(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,ERI,dipole_int,eGF,EcBSE)
EcBSE(2) = 3d0*EcBSE(2) EcBSE(2) = 3d0*EcBSE(2)

22
src/GF/RGF2_phBSE2.f90 → src/GF/RGF2_phBSE.f90
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@ -1,4 +1,4 @@
subroutine RGF2_phBSE2(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eGF,EcBSE) subroutine RGF2_phBSE(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eGF,EcBSE)
! Compute the second-order Bethe-Salpeter excitation energies ! Compute the second-order Bethe-Salpeter excitation energies
@ -59,22 +59,22 @@ subroutine RGF2_phBSE2(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI
! Compute static kernel ! Compute static kernel
call RGF2_phBSE2_static_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,KA_sta) call RGF2_phBSE_static_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,KA_sta)
if(.not.TDA) call RGF2_phBSE2_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,KB_sta) if(.not.TDA) call RGF2_phBSE_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,KB_sta)
A_sta(:,:) = A_sta(:,:) + KA_sta(:,:) A_sta(:,:) = A_sta(:,:) + KA_sta(:,:)
if(.not.TDA) B_sta(:,:) = B_sta(:,:) + KB_sta(:,:) if(.not.TDA) B_sta(:,:) = B_sta(:,:) + KB_sta(:,:)
! Compute phBSE2@GF2 excitation energies ! Compute phBSE@GF2 excitation energies
call phLR(TDA,nS,A_sta,B_sta,EcBSE(ispin),OmBSE,XpY,XmY) call phLR(TDA,nS,A_sta,B_sta,EcBSE(ispin),OmBSE,XpY,XmY)
call print_excitation_energies('phBSE2@GF2','singlet',nS,OmBSE) call print_excitation_energies('phBSE@GF2','singlet',nS,OmBSE)
call phLR_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,dipole_int,OmBSE,XpY,XmY) call phLR_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,dipole_int,OmBSE,XpY,XmY)
! Compute dynamic correction for BSE via perturbation theory ! Compute dynamic correction for BSE via perturbation theory
if(dBSE) & if(dBSE) &
call RGF2_phBSE2_dynamic_perturbation(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eGF,KA_sta,KB_sta,OmBSE,XpY,XmY) call RGF2_phBSE_dynamic_perturbation(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eGF,KA_sta,KB_sta,OmBSE,XpY,XmY)
end if end if
@ -92,22 +92,22 @@ subroutine RGF2_phBSE2(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI
! Compute static kernel ! Compute static kernel
call RGF2_phBSE2_static_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,KA_sta) call RGF2_phBSE_static_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,KA_sta)
if(.not.TDA) call RGF2_phBSE2_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,KB_sta) if(.not.TDA) call RGF2_phBSE_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,KB_sta)
A_sta(:,:) = A_sta(:,:) + KA_sta(:,:) A_sta(:,:) = A_sta(:,:) + KA_sta(:,:)
if(.not.TDA) B_sta(:,:) = B_sta(:,:) + KB_sta(:,:) if(.not.TDA) B_sta(:,:) = B_sta(:,:) + KB_sta(:,:)
! Compute phBSE2@GF2 excitation energies ! Compute phBSE@GF2 excitation energies
call phLR(TDA,nS,A_sta,B_sta,EcBSE(ispin),OmBSE,XpY,XmY) call phLR(TDA,nS,A_sta,B_sta,EcBSE(ispin),OmBSE,XpY,XmY)
call print_excitation_energies('phBSE2@GF2','triplet',nS,OmBSE) call print_excitation_energies('phBSE@GF2','triplet',nS,OmBSE)
call phLR_transition_vectors(.false.,nBas,nC,nO,nV,nR,nS,dipole_int,OmBSE,XpY,XmY) call phLR_transition_vectors(.false.,nBas,nC,nO,nV,nR,nS,dipole_int,OmBSE,XpY,XmY)
! Compute dynamic correction for BSE via perturbation theory ! Compute dynamic correction for BSE via perturbation theory
if(dBSE) & if(dBSE) &
call RGF2_phBSE2_dynamic_perturbation(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eGF,KA_sta,KB_sta,OmBSE,XpY,XmY) call RGF2_phBSE_dynamic_perturbation(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eGF,KA_sta,KB_sta,OmBSE,XpY,XmY)
end if end if

4
src/GF/RGF2_phBSE2_dynamic_kernel_A.f90 → src/GF/RGF2_phBSE_dynamic_kernel_A.f90
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@ -1,6 +1,6 @@
subroutine RGF2_phBSE2_dynamic_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,eGF,OmBSE,KA_dyn,ZA_dyn) subroutine RGF2_phBSE_dynamic_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,eGF,OmBSE,KA_dyn,ZA_dyn)
! Compute the resonant part of the dynamic BSE2 matrix ! Compute the resonant part of the dynamic BSE@GF2 matrix
implicit none implicit none
include 'parameters.h' include 'parameters.h'

4
src/GF/RGF2_phBSE2_dynamic_kernel_B.f90 → src/GF/RGF2_phBSE_dynamic_kernel_B.f90
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@ -1,6 +1,6 @@
subroutine RGF2_phBSE2_dynamic_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,eGF,KB_dyn) subroutine RGF2_phBSE_dynamic_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,eGF,KB_dyn)
! Compute the anti-resonant part of the dynamic BSE2 matrix ! Compute the anti-resonant part of the dynamic BSE@GF2 matrix
implicit none implicit none
include 'parameters.h' include 'parameters.h'

8
src/GF/RGF2_phBSE2_dynamic_perturbation.f90 → src/GF/RGF2_phBSE_dynamic_perturbation.f90
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@ -1,4 +1,4 @@
subroutine RGF2_phBSE2_dynamic_perturbation(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eGF,KA_sta,KB_sta,OmBSE,XpY,XmY) subroutine RGF2_phBSE_dynamic_perturbation(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eGF,KA_sta,KB_sta,OmBSE,XpY,XmY)
! Compute dynamical effects via perturbation theory for BSE ! Compute dynamical effects via perturbation theory for BSE
@ -76,7 +76,7 @@ subroutine RGF2_phBSE2_dynamic_perturbation(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,E
! Resonant part of the BSE correction for dynamical TDA ! Resonant part of the BSE correction for dynamical TDA
call RGF2_phBSE2_dynamic_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,+OmBSE(ia),KAp_dyn,ZAp_dyn) call RGF2_phBSE_dynamic_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,+OmBSE(ia),KAp_dyn,ZAp_dyn)
if(dTDA) then if(dTDA) then
@ -87,9 +87,9 @@ subroutine RGF2_phBSE2_dynamic_perturbation(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,E
! Second part of the resonant and anti-resonant part of the BSE correction (frequency independent) ! Second part of the resonant and anti-resonant part of the BSE correction (frequency independent)
call RGF2_phBSE2_dynamic_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,-OmBSE(ia),KAm_dyn,ZAm_dyn) call RGF2_phBSE_dynamic_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,-OmBSE(ia),KAm_dyn,ZAm_dyn)
call RGF2_phBSE2_dynamic_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,KB_dyn) call RGF2_phBSE_dynamic_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,KB_dyn)
ZDyn(ia) = dot_product(X,matmul(ZAp_dyn,X)) & ZDyn(ia) = dot_product(X,matmul(ZAp_dyn,X)) &
+ dot_product(Y,matmul(ZAm_dyn,Y)) + dot_product(Y,matmul(ZAm_dyn,Y))

4
src/GF/RGF2_phBSE2_static_kernel_A.f90 → src/GF/RGF2_phBSE_static_kernel_A.f90
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@ -1,6 +1,6 @@
subroutine RGF2_phBSE2_static_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,eGF,KA_sta) subroutine RGF2_phBSE_static_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,eGF,KA_sta)
! Compute the resonant part of the static BSE2 matrix ! Compute the resonant part of the static BSE@GF2 matrix
implicit none implicit none
include 'parameters.h' include 'parameters.h'

4
src/GF/RGF2_phBSE2_static_kernel_B.f90 → src/GF/RGF2_phBSE_static_kernel_B.f90
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@ -1,6 +1,6 @@
subroutine RGF2_phBSE2_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,eGF,KB_sta) subroutine RGF2_phBSE_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,eGF,KB_sta)
! Compute the anti-resonant part of the static BSE2 matrix ! Compute the anti-resonant part of the static BSE@GF2 matrix
implicit none implicit none
include 'parameters.h' include 'parameters.h'

18
src/GF/RGF2_ppBSE2.f90 → src/GF/RGF2_ppBSE.f90
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@ -1,4 +1,4 @@
subroutine RGF2_ppBSE2(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,ERI,dipole_int,eGF,EcBSE) subroutine RGF2_ppBSE(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,ERI,dipole_int,eGF,EcBSE)
! Compute the Bethe-Salpeter excitation energies at the pp level ! Compute the Bethe-Salpeter excitation energies at the pp level
@ -74,9 +74,9 @@ subroutine RGF2_ppBSE2(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,ERI,di
! Compute BSE excitation energies ! Compute BSE excitation energies
if(.not.TDA) call RGF2_ppBSE2_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,eGF,KB_sta) if(.not.TDA) call RGF2_ppBSE_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,eGF,KB_sta)
call RGF2_ppBSE2_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nVV,1d0,ERI,eGF,KC_sta) call RGF2_ppBSE_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nVV,1d0,ERI,eGF,KC_sta)
call RGF2_ppBSE2_static_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nOO,1d0,ERI,eGF,KD_sta) call RGF2_ppBSE_static_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nOO,1d0,ERI,eGF,KD_sta)
if(.not.TDA) call ppLR_B(ispin,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,Bpp) if(.not.TDA) call ppLR_B(ispin,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,Bpp)
call ppLR_C(ispin,nBas,nC,nO,nV,nR,nVV,1d0,eGF,ERI,Cpp) call ppLR_C(ispin,nBas,nC,nO,nV,nR,nVV,1d0,eGF,ERI,Cpp)
@ -95,7 +95,7 @@ subroutine RGF2_ppBSE2(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,ERI,di
!----------------------------------------------------! !----------------------------------------------------!
if(dBSE) & if(dBSE) &
call RGF2_ppBSE2_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nOO,nVV,eGF,ERI,dipole_int, & call RGF2_ppBSE_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nOO,nVV,eGF,ERI,dipole_int, &
Om1,X1,Y1,Om2,X2,Y2,KB_sta,KC_sta,KD_sta) Om1,X1,Y1,Om2,X2,Y2,KB_sta,KC_sta,KD_sta)
deallocate(Om1,X1,Y1,Om2,X2,Y2,Bpp,Cpp,Dpp,KB_sta,KC_sta,KD_sta) deallocate(Om1,X1,Y1,Om2,X2,Y2,Bpp,Cpp,Dpp,KB_sta,KC_sta,KD_sta)
@ -126,9 +126,9 @@ subroutine RGF2_ppBSE2(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,ERI,di
! Compute BSE excitation energies ! Compute BSE excitation energies
if(.not.TDA) call RGF2_ppBSE2_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,eGF,KB_sta) if(.not.TDA) call RGF2_ppBSE_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,eGF,KB_sta)
call RGF2_ppBSE2_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nVV,1d0,ERI,eGF,KC_sta) call RGF2_ppBSE_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nVV,1d0,ERI,eGF,KC_sta)
call RGF2_ppBSE2_static_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nOO,1d0,ERI,eGF,KD_sta) call RGF2_ppBSE_static_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nOO,1d0,ERI,eGF,KD_sta)
if(.not.TDA) call ppLR_B(ispin,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,Bpp) if(.not.TDA) call ppLR_B(ispin,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,Bpp)
@ -148,7 +148,7 @@ subroutine RGF2_ppBSE2(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,ERI,di
!----------------------------------------------------! !----------------------------------------------------!
if(dBSE) & if(dBSE) &
call RGF2_ppBSE2_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nOO,nVV,eGF,ERI,dipole_int, & call RGF2_ppBSE_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nOO,nVV,eGF,ERI,dipole_int, &
Om1,X1,Y1,Om2,X2,Y2,KB_sta,KC_sta,KD_sta) Om1,X1,Y1,Om2,X2,Y2,KB_sta,KC_sta,KD_sta)
deallocate(Om1,X1,Y1,Om2,X2,Y2,Bpp,Cpp,Dpp,KB_sta,KC_sta,KD_sta) deallocate(Om1,X1,Y1,Om2,X2,Y2,Bpp,Cpp,Dpp,KB_sta,KC_sta,KD_sta)

4
src/GF/RGF2_ppBSE2_dynamic_kernel_B.f90 → src/GF/RGF2_ppBSE_dynamic_kernel_B.f90
View File

@ -1,6 +1,6 @@
subroutine RGF2_ppBSE2_dynamic_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nOO,nVV,lambda,ERI,eGF,KB_dyn) subroutine RGF2_ppBSE_dynamic_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nOO,nVV,lambda,ERI,eGF,KB_dyn)
! Compute the resonant part of the dynamic BSE2 matrix ! Compute the resonant part of the dynamic BSE@GF2 matrix
implicit none implicit none
include 'parameters.h' include 'parameters.h'

4
src/GF/RGF2_ppBSE2_dynamic_kernel_C.f90 → src/GF/RGF2_ppBSE_dynamic_kernel_C.f90
View File

@ -1,6 +1,6 @@
subroutine RGF2_ppBSE2_dynamic_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nVV,lambda,ERI,eGF,OmBSE,KC_dyn,ZC_dyn) subroutine RGF2_ppBSE_dynamic_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nVV,lambda,ERI,eGF,OmBSE,KC_dyn,ZC_dyn)
! Compute the resonant part of the dynamic BSE2 matrix ! Compute the resonant part of the dynamic BSE@GF2 matrix
implicit none implicit none
include 'parameters.h' include 'parameters.h'

4
src/GF/RGF2_ppBSE2_dynamic_kernel_D.f90 → src/GF/RGF2_ppBSE_dynamic_kernel_D.f90
View File

@ -1,6 +1,6 @@
subroutine RGF2_ppBSE2_dynamic_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nOO,lambda,ERI,eGF,OmBSE,KD_dyn,ZD_dyn) subroutine RGF2_ppBSE_dynamic_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nOO,lambda,ERI,eGF,OmBSE,KD_dyn,ZD_dyn)
! Compute the resonant part of the dynamic BSE2 matrix ! Compute the resonant part of the dynamic BSE@GF2 matrix
implicit none implicit none
include 'parameters.h' include 'parameters.h'

22
src/GF/RGF2_ppBSE2_dynamic_perturbation.f90 → src/GF/RGF2_ppBSE_dynamic_perturbation.f90
View File

@ -1,4 +1,4 @@
subroutine RGF2_ppBSE2_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nOO,nVV,eGF,ERI,dipole_int, & subroutine RGF2_ppBSE_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nOO,nVV,eGF,ERI,dipole_int, &
Om1,X1,Y1,Om2,X2,Y2,KB_sta,KC_sta,KD_sta) Om1,X1,Y1,Om2,X2,Y2,KB_sta,KC_sta,KD_sta)
! Compute dynamical effects via perturbation theory for BSE ! Compute dynamical effects via perturbation theory for BSE
@ -63,7 +63,7 @@ subroutine RGF2_ppBSE2_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nOO,
end if end if
write(*,*) '---------------------------------------------------------------------------------------------------' write(*,*) '---------------------------------------------------------------------------------------------------'
write(*,*) ' First-order dynamical correction to static ppBSE2 double electron attachment energies ' write(*,*) ' First-order dynamical correction to static ppBSE@GF2 double electron attachment energies '
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(*,*) '---------------------------------------------------------------------------------------------------'
@ -72,16 +72,16 @@ subroutine RGF2_ppBSE2_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nOO,
if(dTDA) then if(dTDA) then
call RGF2_ppBSE2_dynamic_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nVV,1d0,ERI,eGF,Om1(ab),KC_dyn,ZC_dyn) call RGF2_ppBSE_dynamic_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nVV,1d0,ERI,eGF,Om1(ab),KC_dyn,ZC_dyn)
Z1_dyn(ab) = dot_product(X1(:,ab),matmul(ZC_dyn,X1(:,ab))) Z1_dyn(ab) = dot_product(X1(:,ab),matmul(ZC_dyn,X1(:,ab)))
Om1_dyn(ab) = dot_product(X1(:,ab),matmul(KC_dyn - KC_sta,X1(:,ab))) Om1_dyn(ab) = dot_product(X1(:,ab),matmul(KC_dyn - KC_sta,X1(:,ab)))
else else
call RGF2_ppBSE2_dynamic_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,eGF,KB_dyn) call RGF2_ppBSE_dynamic_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,eGF,KB_dyn)
call RGF2_ppBSE2_dynamic_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nVV,1d0,ERI,eGF,Om1(ab),KC_dyn,ZC_dyn) call RGF2_ppBSE_dynamic_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nVV,1d0,ERI,eGF,Om1(ab),KC_dyn,ZC_dyn)
call RGF2_ppBSE2_dynamic_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nOO,1d0,ERI,eGF,Om1(ab),KD_dyn,ZD_dyn) call RGF2_ppBSE_dynamic_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nOO,1d0,ERI,eGF,Om1(ab),KD_dyn,ZD_dyn)
Z1_dyn(ab) = dot_product(X1(:,ab),matmul(ZC_dyn,X1(:,ab))) & Z1_dyn(ab) = dot_product(X1(:,ab),matmul(ZC_dyn,X1(:,ab))) &
+ dot_product(Y1(:,ab),matmul(ZD_dyn,Y1(:,ab))) + dot_product(Y1(:,ab),matmul(ZD_dyn,Y1(:,ab)))
@ -104,7 +104,7 @@ subroutine RGF2_ppBSE2_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nOO,
write(*,*) write(*,*)
write(*,*) '---------------------------------------------------------------------------------------------------' write(*,*) '---------------------------------------------------------------------------------------------------'
write(*,*) ' First-order dynamical correction to static ppBSE2 double electron detachment energies ' write(*,*) ' First-order dynamical correction to static ppBSE@GF2 double electron detachment energies '
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(*,*) '---------------------------------------------------------------------------------------------------'
@ -115,16 +115,16 @@ subroutine RGF2_ppBSE2_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nOO,
if(dTDA) then if(dTDA) then
call RGF2_ppBSE2_dynamic_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nOO,1d0,ERI,eGF,-Om2(ij),KD_dyn,ZD_dyn) call RGF2_ppBSE_dynamic_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nOO,1d0,ERI,eGF,-Om2(ij),KD_dyn,ZD_dyn)
Z2_dyn(kl) = dot_product(Y2(:,ij),matmul(ZD_dyn,Y2(:,ij))) Z2_dyn(kl) = dot_product(Y2(:,ij),matmul(ZD_dyn,Y2(:,ij)))
Om2_dyn(kl) = dot_product(Y2(:,ij),matmul(KD_dyn - KD_sta,Y2(:,ij))) Om2_dyn(kl) = dot_product(Y2(:,ij),matmul(KD_dyn - KD_sta,Y2(:,ij)))
else else
call RGF2_ppBSE2_dynamic_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,eGF,KB_dyn) call RGF2_ppBSE_dynamic_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,eGF,KB_dyn)
call RGF2_ppBSE2_dynamic_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nVV,1d0,ERI,eGF,-Om2(ij),KC_dyn,ZC_dyn) call RGF2_ppBSE_dynamic_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nVV,1d0,ERI,eGF,-Om2(ij),KC_dyn,ZC_dyn)
call RGF2_ppBSE2_dynamic_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nOO,1d0,ERI,eGF,-Om2(ij),KD_dyn,ZD_dyn) call RGF2_ppBSE_dynamic_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nOO,1d0,ERI,eGF,-Om2(ij),KD_dyn,ZD_dyn)
Z2_dyn(kl) = dot_product(X2(:,ij),matmul(ZC_dyn,X2(:,ij))) & Z2_dyn(kl) = dot_product(X2(:,ij),matmul(ZC_dyn,X2(:,ij))) &
+ dot_product(Y2(:,ij),matmul(ZD_dyn,Y2(:,ij))) + dot_product(Y2(:,ij),matmul(ZD_dyn,Y2(:,ij)))

4
src/GF/RGF2_ppBSE2_static_kernel_B.f90 → src/GF/RGF2_ppBSE_static_kernel_B.f90
View File

@ -1,6 +1,6 @@
subroutine RGF2_ppBSE2_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nOO,nVV,lambda,ERI,eGF,KB_sta) subroutine RGF2_ppBSE_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nOO,nVV,lambda,ERI,eGF,KB_sta)
! Compute the resonant part of the dynamic BSE2 matrix ! Compute the resonant part of the dynamic BSE@GF2 matrix
implicit none implicit none
include 'parameters.h' include 'parameters.h'

4
src/GF/RGF2_ppBSE2_static_kernel_C.f90 → src/GF/RGF2_ppBSE_static_kernel_C.f90
View File

@ -1,6 +1,6 @@
subroutine RGF2_ppBSE2_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nVV,lambda,ERI,eGF,KC_sta) subroutine RGF2_ppBSE_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nVV,lambda,ERI,eGF,KC_sta)
! Compute the resonant part of the static BSE2 matrix ! Compute the resonant part of the static BSE@GF2 matrix
implicit none implicit none
include 'parameters.h' include 'parameters.h'

4
src/GF/RGF2_ppBSE2_static_kernel_D.f90 → src/GF/RGF2_ppBSE_static_kernel_D.f90
View File

@ -1,6 +1,6 @@
subroutine RGF2_ppBSE2_static_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nOO,lambda,ERI,eGF,KD_sta) subroutine RGF2_ppBSE_static_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nOO,lambda,ERI,eGF,KD_sta)
! Compute the resonant part of the static BSE2 matrix ! Compute the resonant part of the static BSE@GF2 matrix
implicit none implicit none
include 'parameters.h' include 'parameters.h'

2
src/GF/UG0F2.f90
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@ -124,7 +124,7 @@ subroutine UG0F2(dotest,BSE,TDA,dBSE,dTDA,spin_conserved,spin_flip,linearize,eta
if(BSE) then if(BSE) then
print*,'!!! BSE2 NYI for UG0F2 !!!' print*,'!!! BSE@GF2 NYI for UG0F2 !!!'
end if end if

8
src/GF/evGGF2.f90
View File

@ -142,11 +142,11 @@ subroutine evGGF2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,maxSCF,thresh,max_diis, &
end if end if
! Perform BSE2 calculation ! Perform BSE@GF2 calculation
if(dophBSE) then if(dophBSE) then
call GGF2_phBSE2(TDA,dBSE,dTDA,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eGF,EcBSE) call GGF2_phBSE(TDA,dBSE,dTDA,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eGF,EcBSE)
write(*,*) write(*,*)
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'
@ -157,11 +157,11 @@ subroutine evGGF2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,maxSCF,thresh,max_diis, &
end if end if
! Perform ppBSE2 calculation ! Perform ppBSE@GF2 calculation
! if(doppBSE) then ! if(doppBSE) then
! call GGF2_ppBSE2(TDA,dBSE,dTDA,eta,nBas,nC,nO,nV,nR,ERI,dipole_int,eGF,EcBSE) ! call GGF2_ppBSE(TDA,dBSE,dTDA,eta,nBas,nC,nO,nV,nR,ERI,dipole_int,eGF,EcBSE)
! write(*,*) ! write(*,*)
! write(*,*)'-------------------------------------------------------------------------------' ! write(*,*)'-------------------------------------------------------------------------------'

8
src/GF/evRGF2.f90
View File

@ -145,11 +145,11 @@ subroutine evRGF2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,maxSCF,thresh,max_diis,si
end if end if
! Perform BSE2 calculation ! Perform BSE@GF2 calculation
if(dophBSE) then if(dophBSE) then
call RGF2_phBSE2(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eGF,EcBSE) call RGF2_phBSE(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eGF,EcBSE)
write(*,*) write(*,*)
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'
@ -162,11 +162,11 @@ subroutine evRGF2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,maxSCF,thresh,max_diis,si
end if end if
! Perform ppBSE2 calculation ! Perform ppBSE@GF2 calculation
if(doppBSE) then if(doppBSE) then
call RGF2_ppBSE2(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,ERI,dipole_int,eGF,EcBSE) call RGF2_ppBSE(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,ERI,dipole_int,eGF,EcBSE)
write(*,*) write(*,*)
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'

2
src/GF/evUGF2.f90
View File

@ -197,7 +197,7 @@ subroutine evUGF2(dotest,maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,spin_conserved
if(BSE) then if(BSE) then
print*,'!!! BSE2 NYI for evUGF2 !!!' print*,'!!! BSE@GF2 NYI for evUGF2 !!!'
end if end if

8
src/GF/qsRGF2.f90
View File

@ -291,11 +291,11 @@ subroutine qsRGF2(dotest, maxSCF, thresh, max_diis, dophBSE, doppBSE, TDA, &
deallocate(c, cp, P, F, Fp, J, K, SigC, SigCp, Z, error, error_diis, F_diis) deallocate(c, cp, P, F, Fp, J, K, SigC, SigCp, Z, error, error_diis, F_diis)
! Perform BSE calculation ! Perform phBSE@GF2 calculation
if(dophBSE) then if(dophBSE) then
call RGF2_phBSE2(TDA, dBSE, dTDA, singlet, triplet, eta, nOrb, nC, nO, & call RGF2_phBSE(TDA, dBSE, dTDA, singlet, triplet, eta, nOrb, nC, nO, &
nV, nR, nS, ERI_MO, dipole_int_MO, eGF, EcBSE) nV, nR, nS, ERI_MO, dipole_int_MO, eGF, EcBSE)
write(*,*) write(*,*)
@ -310,11 +310,11 @@ subroutine qsRGF2(dotest, maxSCF, thresh, max_diis, dophBSE, doppBSE, TDA, &
end if end if
! Perform ppBSE2 calculation ! Perform ppBSE@GF2 calculation
if(doppBSE) then if(doppBSE) then
call RGF2_ppBSE2(TDA, dBSE, dTDA, singlet, triplet, eta, nOrb, & call RGF2_ppBSE(TDA, dBSE, dTDA, singlet, triplet, eta, nOrb, &
nC, nO, nV, nR, ERI_MO, dipole_int_MO, eGF, EcBSE) nC, nO, nV, nR, ERI_MO, dipole_int_MO, eGF, EcBSE)
write(*,*) write(*,*)

2
src/GF/qsUGF2.f90
View File

@ -333,7 +333,7 @@ subroutine qsUGF2(dotest,maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,spin_conserved
if(BSE) then if(BSE) then
print*,'!!! BSE2 NYI for qsUGF2 !!!' print*,'!!! BSE@GF(2) NYI for qsUGF2 !!!'
end if end if