From 95a7372e2fab608706aca92c634937b7099e1a13 Mon Sep 17 00:00:00 2001 From: Antoine Marie Date: Fri, 6 Sep 2024 11:50:43 +0200 Subject: [PATCH] rename BSE files in GF2 --- src/GF/GG0F2.f90 | 8 +++---- src/GF/{GGF2_phBSE2.f90 => GGF2_phBSE.f90} | 12 +++++----- src/GF/RG0F2.f90 | 8 +++---- src/GF/{RGF2_phBSE2.f90 => RGF2_phBSE.f90} | 22 +++++++++---------- ..._A.f90 => RGF2_phBSE_dynamic_kernel_A.f90} | 4 ++-- ..._B.f90 => RGF2_phBSE_dynamic_kernel_B.f90} | 4 ++-- ...90 => RGF2_phBSE_dynamic_perturbation.f90} | 8 +++---- ...l_A.f90 => RGF2_phBSE_static_kernel_A.f90} | 4 ++-- ...l_B.f90 => RGF2_phBSE_static_kernel_B.f90} | 4 ++-- src/GF/{RGF2_ppBSE2.f90 => RGF2_ppBSE.f90} | 18 +++++++-------- ..._B.f90 => RGF2_ppBSE_dynamic_kernel_B.f90} | 4 ++-- ..._C.f90 => RGF2_ppBSE_dynamic_kernel_C.f90} | 4 ++-- ..._D.f90 => RGF2_ppBSE_dynamic_kernel_D.f90} | 4 ++-- ...90 => RGF2_ppBSE_dynamic_perturbation.f90} | 22 +++++++++---------- ...l_B.f90 => RGF2_ppBSE_static_kernel_B.f90} | 4 ++-- ...l_C.f90 => RGF2_ppBSE_static_kernel_C.f90} | 4 ++-- ...l_D.f90 => RGF2_ppBSE_static_kernel_D.f90} | 4 ++-- src/GF/UG0F2.f90 | 2 +- src/GF/evGGF2.f90 | 8 +++---- src/GF/evRGF2.f90 | 8 +++---- src/GF/evUGF2.f90 | 2 +- src/GF/qsRGF2.f90 | 8 +++---- src/GF/qsUGF2.f90 | 2 +- 23 files changed, 84 insertions(+), 84 deletions(-) rename src/GF/{GGF2_phBSE2.f90 => GGF2_phBSE.f90} (78%) rename src/GF/{RGF2_phBSE2.f90 => RGF2_phBSE.f90} (73%) rename src/GF/{RGF2_phBSE2_dynamic_kernel_A.f90 => RGF2_phBSE_dynamic_kernel_A.f90} (97%) rename src/GF/{RGF2_phBSE2_dynamic_kernel_B.f90 => RGF2_phBSE_dynamic_kernel_B.f90} (96%) rename src/GF/{RGF2_phBSE2_dynamic_perturbation.f90 => RGF2_phBSE_dynamic_perturbation.f90} (89%) rename src/GF/{RGF2_phBSE2_static_kernel_A.f90 => RGF2_phBSE_static_kernel_A.f90} (96%) rename src/GF/{RGF2_phBSE2_static_kernel_B.f90 => RGF2_phBSE_static_kernel_B.f90} (96%) rename src/GF/{RGF2_ppBSE2.f90 => RGF2_ppBSE.f90} (82%) rename src/GF/{RGF2_ppBSE2_dynamic_kernel_B.f90 => RGF2_ppBSE_dynamic_kernel_B.f90} (96%) rename src/GF/{RGF2_ppBSE2_dynamic_kernel_C.f90 => RGF2_ppBSE_dynamic_kernel_C.f90} (96%) rename src/GF/{RGF2_ppBSE2_dynamic_kernel_D.f90 => RGF2_ppBSE_dynamic_kernel_D.f90} (96%) rename src/GF/{RGF2_ppBSE2_dynamic_perturbation.f90 => RGF2_ppBSE_dynamic_perturbation.f90} (81%) rename src/GF/{RGF2_ppBSE2_static_kernel_B.f90 => RGF2_ppBSE_static_kernel_B.f90} (95%) rename src/GF/{RGF2_ppBSE2_static_kernel_C.f90 => RGF2_ppBSE_static_kernel_C.f90} (97%) rename src/GF/{RGF2_ppBSE2_static_kernel_D.f90 => RGF2_ppBSE_static_kernel_D.f90} (95%) diff --git a/src/GF/GG0F2.f90 b/src/GF/GG0F2.f90 index 2e3ee7b..1ae1a66 100644 --- a/src/GF/GG0F2.f90 +++ b/src/GF/GG0F2.f90 @@ -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 print_RG0F2(nBas,nO,eHF,SigC,eGF,Z,ENuc,ERHF,Ec) -! Perform BSE2 calculation +! Perform BSE@GF2 calculation 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(*,*)'-------------------------------------------------------------------------------' @@ -101,11 +101,11 @@ subroutine GG0F2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,linearize,eta,regularize, end if -! Perform ppBSE2 calculation +! Perform ppBSE@GF2 calculation ! 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(*,*)'-------------------------------------------------------------------------------' diff --git a/src/GF/GGF2_phBSE2.f90 b/src/GF/GGF2_phBSE.f90 similarity index 78% rename from src/GF/GGF2_phBSE2.f90 rename to src/GF/GGF2_phBSE.f90 index 307c9f9..f8a75b3 100644 --- a/src/GF/GGF2_phBSE2.f90 +++ b/src/GF/GGF2_phBSE.f90 @@ -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 @@ -51,21 +51,21 @@ subroutine GGF2_phBSE2(TDA,dBSE,dTDA,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eGF, ! Compute static kernel - call RGF2_phBSE2_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) + call RGF2_phBSE_static_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,KA_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(:,:) 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 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) ! Compute dynamic correction for BSE via perturbation theory ! 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 diff --git a/src/GF/RG0F2.f90 b/src/GF/RG0F2.f90 index 0f3646e..546a7d0 100644 --- a/src/GF/RG0F2.f90 +++ b/src/GF/RG0F2.f90 @@ -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 print_RG0F2(nBas,nO,eHF,SigC,eGF,Z,ENuc,ERHF,Ec) -! Perform BSE2 calculation +! Perform BSE@GF2 calculation 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(*,*)'-------------------------------------------------------------------------------' @@ -104,11 +104,11 @@ subroutine RG0F2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,singlet,triplet,linearize, end if -! Perform ppBSE2 calculation +! Perform ppBSE@GF2 calculation 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) diff --git a/src/GF/RGF2_phBSE2.f90 b/src/GF/RGF2_phBSE.f90 similarity index 73% rename from src/GF/RGF2_phBSE2.f90 rename to src/GF/RGF2_phBSE.f90 index 9c3ddef..0e424b5 100644 --- a/src/GF/RGF2_phBSE2.f90 +++ b/src/GF/RGF2_phBSE.f90 @@ -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 @@ -59,22 +59,22 @@ subroutine RGF2_phBSE2(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI ! Compute static kernel - call RGF2_phBSE2_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) + call RGF2_phBSE_static_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,KA_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(:,:) 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 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) ! Compute dynamic correction for BSE via perturbation theory 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 @@ -92,22 +92,22 @@ subroutine RGF2_phBSE2(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI ! Compute static kernel - call RGF2_phBSE2_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) + call RGF2_phBSE_static_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,KA_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(:,:) 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 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) ! Compute dynamic correction for BSE via perturbation theory 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 diff --git a/src/GF/RGF2_phBSE2_dynamic_kernel_A.f90 b/src/GF/RGF2_phBSE_dynamic_kernel_A.f90 similarity index 97% rename from src/GF/RGF2_phBSE2_dynamic_kernel_A.f90 rename to src/GF/RGF2_phBSE_dynamic_kernel_A.f90 index cadd452..3aa5a3a 100644 --- a/src/GF/RGF2_phBSE2_dynamic_kernel_A.f90 +++ b/src/GF/RGF2_phBSE_dynamic_kernel_A.f90 @@ -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 include 'parameters.h' diff --git a/src/GF/RGF2_phBSE2_dynamic_kernel_B.f90 b/src/GF/RGF2_phBSE_dynamic_kernel_B.f90 similarity index 96% rename from src/GF/RGF2_phBSE2_dynamic_kernel_B.f90 rename to src/GF/RGF2_phBSE_dynamic_kernel_B.f90 index 26779ce..55cb206 100644 --- a/src/GF/RGF2_phBSE2_dynamic_kernel_B.f90 +++ b/src/GF/RGF2_phBSE_dynamic_kernel_B.f90 @@ -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 include 'parameters.h' diff --git a/src/GF/RGF2_phBSE2_dynamic_perturbation.f90 b/src/GF/RGF2_phBSE_dynamic_perturbation.f90 similarity index 89% rename from src/GF/RGF2_phBSE2_dynamic_perturbation.f90 rename to src/GF/RGF2_phBSE_dynamic_perturbation.f90 index 486d9d3..5587eda 100644 --- a/src/GF/RGF2_phBSE2_dynamic_perturbation.f90 +++ b/src/GF/RGF2_phBSE_dynamic_perturbation.f90 @@ -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 @@ -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 - 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 @@ -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) - 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)) & + dot_product(Y,matmul(ZAm_dyn,Y)) diff --git a/src/GF/RGF2_phBSE2_static_kernel_A.f90 b/src/GF/RGF2_phBSE_static_kernel_A.f90 similarity index 96% rename from src/GF/RGF2_phBSE2_static_kernel_A.f90 rename to src/GF/RGF2_phBSE_static_kernel_A.f90 index c5b1e85..91de55d 100644 --- a/src/GF/RGF2_phBSE2_static_kernel_A.f90 +++ b/src/GF/RGF2_phBSE_static_kernel_A.f90 @@ -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 include 'parameters.h' diff --git a/src/GF/RGF2_phBSE2_static_kernel_B.f90 b/src/GF/RGF2_phBSE_static_kernel_B.f90 similarity index 96% rename from src/GF/RGF2_phBSE2_static_kernel_B.f90 rename to src/GF/RGF2_phBSE_static_kernel_B.f90 index 406d568..6a4a36f 100644 --- a/src/GF/RGF2_phBSE2_static_kernel_B.f90 +++ b/src/GF/RGF2_phBSE_static_kernel_B.f90 @@ -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 include 'parameters.h' diff --git a/src/GF/RGF2_ppBSE2.f90 b/src/GF/RGF2_ppBSE.f90 similarity index 82% rename from src/GF/RGF2_ppBSE2.f90 rename to src/GF/RGF2_ppBSE.f90 index 8fb476c..fe626c7 100644 --- a/src/GF/RGF2_ppBSE2.f90 +++ b/src/GF/RGF2_ppBSE.f90 @@ -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 @@ -74,9 +74,9 @@ subroutine RGF2_ppBSE2(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,ERI,di ! 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) - call RGF2_ppBSE2_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) + 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_ppBSE_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nVV,1d0,ERI,eGF,KC_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) 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) & - 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) 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 - if(.not.TDA) call RGF2_ppBSE2_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_ppBSE2_static_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nOO,1d0,ERI,eGF,KD_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_ppBSE_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nVV,1d0,ERI,eGF,KC_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) @@ -148,7 +148,7 @@ subroutine RGF2_ppBSE2(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,ERI,di !----------------------------------------------------! 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) deallocate(Om1,X1,Y1,Om2,X2,Y2,Bpp,Cpp,Dpp,KB_sta,KC_sta,KD_sta) diff --git a/src/GF/RGF2_ppBSE2_dynamic_kernel_B.f90 b/src/GF/RGF2_ppBSE_dynamic_kernel_B.f90 similarity index 96% rename from src/GF/RGF2_ppBSE2_dynamic_kernel_B.f90 rename to src/GF/RGF2_ppBSE_dynamic_kernel_B.f90 index 7f4cb9c..53f1bba 100644 --- a/src/GF/RGF2_ppBSE2_dynamic_kernel_B.f90 +++ b/src/GF/RGF2_ppBSE_dynamic_kernel_B.f90 @@ -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 include 'parameters.h' diff --git a/src/GF/RGF2_ppBSE2_dynamic_kernel_C.f90 b/src/GF/RGF2_ppBSE_dynamic_kernel_C.f90 similarity index 96% rename from src/GF/RGF2_ppBSE2_dynamic_kernel_C.f90 rename to src/GF/RGF2_ppBSE_dynamic_kernel_C.f90 index 985f990..a6052ff 100644 --- a/src/GF/RGF2_ppBSE2_dynamic_kernel_C.f90 +++ b/src/GF/RGF2_ppBSE_dynamic_kernel_C.f90 @@ -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 include 'parameters.h' diff --git a/src/GF/RGF2_ppBSE2_dynamic_kernel_D.f90 b/src/GF/RGF2_ppBSE_dynamic_kernel_D.f90 similarity index 96% rename from src/GF/RGF2_ppBSE2_dynamic_kernel_D.f90 rename to src/GF/RGF2_ppBSE_dynamic_kernel_D.f90 index 1e1f47a..6d47784 100644 --- a/src/GF/RGF2_ppBSE2_dynamic_kernel_D.f90 +++ b/src/GF/RGF2_ppBSE_dynamic_kernel_D.f90 @@ -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 include 'parameters.h' diff --git a/src/GF/RGF2_ppBSE2_dynamic_perturbation.f90 b/src/GF/RGF2_ppBSE_dynamic_perturbation.f90 similarity index 81% rename from src/GF/RGF2_ppBSE2_dynamic_perturbation.f90 rename to src/GF/RGF2_ppBSE_dynamic_perturbation.f90 index 75f9296..8920a5a 100644 --- a/src/GF/RGF2_ppBSE2_dynamic_perturbation.f90 +++ b/src/GF/RGF2_ppBSE_dynamic_perturbation.f90 @@ -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) ! 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 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(*,'(2X,A5,1X,A20,1X,A20,1X,A20,1X,A20)') '#','Static (eV)','Dynamic (eV)','Correction (eV)','Renorm. (eV)' write(*,*) '---------------------------------------------------------------------------------------------------' @@ -72,16 +72,16 @@ subroutine RGF2_ppBSE2_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nOO, 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))) Om1_dyn(ab) = dot_product(X1(:,ab),matmul(KC_dyn - KC_sta,X1(:,ab))) else - call RGF2_ppBSE2_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_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_B(ispin,eta,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,eGF,KB_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_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))) & + 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(*,*) ' 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(*,'(2X,A5,1X,A20,1X,A20,1X,A20,1X,A20)') '#','Static (eV)','Dynamic (eV)','Correction (eV)','Renorm. (eV)' write(*,*) '---------------------------------------------------------------------------------------------------' @@ -115,16 +115,16 @@ subroutine RGF2_ppBSE2_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nOO, 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))) Om2_dyn(kl) = dot_product(Y2(:,ij),matmul(KD_dyn - KD_sta,Y2(:,ij))) else - call RGF2_ppBSE2_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_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_B(ispin,eta,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,eGF,KB_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_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))) & + dot_product(Y2(:,ij),matmul(ZD_dyn,Y2(:,ij))) diff --git a/src/GF/RGF2_ppBSE2_static_kernel_B.f90 b/src/GF/RGF2_ppBSE_static_kernel_B.f90 similarity index 95% rename from src/GF/RGF2_ppBSE2_static_kernel_B.f90 rename to src/GF/RGF2_ppBSE_static_kernel_B.f90 index 1797062..f8525a5 100644 --- a/src/GF/RGF2_ppBSE2_static_kernel_B.f90 +++ b/src/GF/RGF2_ppBSE_static_kernel_B.f90 @@ -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 include 'parameters.h' diff --git a/src/GF/RGF2_ppBSE2_static_kernel_C.f90 b/src/GF/RGF2_ppBSE_static_kernel_C.f90 similarity index 97% rename from src/GF/RGF2_ppBSE2_static_kernel_C.f90 rename to src/GF/RGF2_ppBSE_static_kernel_C.f90 index 7ffeadb..d26dcfb 100644 --- a/src/GF/RGF2_ppBSE2_static_kernel_C.f90 +++ b/src/GF/RGF2_ppBSE_static_kernel_C.f90 @@ -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 include 'parameters.h' diff --git a/src/GF/RGF2_ppBSE2_static_kernel_D.f90 b/src/GF/RGF2_ppBSE_static_kernel_D.f90 similarity index 95% rename from src/GF/RGF2_ppBSE2_static_kernel_D.f90 rename to src/GF/RGF2_ppBSE_static_kernel_D.f90 index 6f52272..ab02ade 100644 --- a/src/GF/RGF2_ppBSE2_static_kernel_D.f90 +++ b/src/GF/RGF2_ppBSE_static_kernel_D.f90 @@ -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 include 'parameters.h' diff --git a/src/GF/UG0F2.f90 b/src/GF/UG0F2.f90 index 3874808..aaff64e 100644 --- a/src/GF/UG0F2.f90 +++ b/src/GF/UG0F2.f90 @@ -124,7 +124,7 @@ subroutine UG0F2(dotest,BSE,TDA,dBSE,dTDA,spin_conserved,spin_flip,linearize,eta if(BSE) then - print*,'!!! BSE2 NYI for UG0F2 !!!' + print*,'!!! BSE@GF2 NYI for UG0F2 !!!' end if diff --git a/src/GF/evGGF2.f90 b/src/GF/evGGF2.f90 index 986a130..2631d30 100644 --- a/src/GF/evGGF2.f90 +++ b/src/GF/evGGF2.f90 @@ -142,11 +142,11 @@ subroutine evGGF2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,maxSCF,thresh,max_diis, & end if -! Perform BSE2 calculation +! Perform BSE@GF2 calculation 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(*,*)'-------------------------------------------------------------------------------' @@ -157,11 +157,11 @@ subroutine evGGF2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,maxSCF,thresh,max_diis, & end if -! Perform ppBSE2 calculation +! Perform ppBSE@GF2 calculation ! 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(*,*)'-------------------------------------------------------------------------------' diff --git a/src/GF/evRGF2.f90 b/src/GF/evRGF2.f90 index 41851a1..4af5c8b 100644 --- a/src/GF/evRGF2.f90 +++ b/src/GF/evRGF2.f90 @@ -145,11 +145,11 @@ subroutine evRGF2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,maxSCF,thresh,max_diis,si end if -! Perform BSE2 calculation +! Perform BSE@GF2 calculation 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(*,*)'-------------------------------------------------------------------------------' @@ -162,11 +162,11 @@ subroutine evRGF2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,maxSCF,thresh,max_diis,si end if -! Perform ppBSE2 calculation +! Perform ppBSE@GF2 calculation 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(*,*)'-------------------------------------------------------------------------------' diff --git a/src/GF/evUGF2.f90 b/src/GF/evUGF2.f90 index 1735ffa..fb9ed09 100644 --- a/src/GF/evUGF2.f90 +++ b/src/GF/evUGF2.f90 @@ -197,7 +197,7 @@ subroutine evUGF2(dotest,maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,spin_conserved if(BSE) then - print*,'!!! BSE2 NYI for evUGF2 !!!' + print*,'!!! BSE@GF2 NYI for evUGF2 !!!' end if diff --git a/src/GF/qsRGF2.f90 b/src/GF/qsRGF2.f90 index 8bd1467..1a0afc0 100644 --- a/src/GF/qsRGF2.f90 +++ b/src/GF/qsRGF2.f90 @@ -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) -! Perform BSE calculation +! Perform phBSE@GF2 calculation 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) write(*,*) @@ -310,11 +310,11 @@ subroutine qsRGF2(dotest, maxSCF, thresh, max_diis, dophBSE, doppBSE, TDA, & end if -! Perform ppBSE2 calculation +! Perform ppBSE@GF2 calculation 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) write(*,*) diff --git a/src/GF/qsUGF2.f90 b/src/GF/qsUGF2.f90 index 2aedac1..8ab90a2 100644 --- a/src/GF/qsUGF2.f90 +++ b/src/GF/qsUGF2.f90 @@ -333,7 +333,7 @@ subroutine qsUGF2(dotest,maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,spin_conserved if(BSE) then - print*,'!!! BSE2 NYI for qsUGF2 !!!' + print*,'!!! BSE@GF(2) NYI for qsUGF2 !!!' end if