diff --git a/src/GT/GTpp_phACFTD.f90 b/src/GT/GTpp_phACFTD.f90 index 45c88f9..d1f34a2 100644 --- a/src/GT/GTpp_phACFTD.f90 +++ b/src/GT/GTpp_phACFTD.f90 @@ -134,8 +134,8 @@ subroutine GTpp_phACFDT(exchange_kernel,doXBS,dRPA,TDA_T,TDA,BSE,singlet,triplet call GTpp_excitation_density(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI,X1s,Y1s,rho1s,X2s,Y2s,rho2s) - call GTpp_static_kernel_Aph(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,lambda,Om1s,rho1s,Om2s,rho2s,TAs) - if(.not.TDA) call GTpp_static_kernel_Bph(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,lambda,Om1s,rho1s,Om2s,rho2s,TBs) + call GTpp_phBSE_static_kernel_A(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,lambda,Om1s,rho1s,Om2s,rho2s,TAs) + if(.not.TDA) call GTpp_phBSE_static_kernel_B(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,lambda,Om1s,rho1s,Om2s,rho2s,TBs) isp_T = 2 iblock = 4 @@ -152,8 +152,8 @@ subroutine GTpp_phACFDT(exchange_kernel,doXBS,dRPA,TDA_T,TDA,BSE,singlet,triplet call GTpp_excitation_density(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI,X1t,Y1t,rho1t,X2t,Y2t,rho2t) - call GTpp_static_kernel_Aph(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,lambda,Om1t,rho1t,Om2t,rho2t,TAt) - if(.not.TDA) call Gtpp_static_kernel_Bph(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,lambda,Om1t,rho1t,Om2t,rho2t,TBt) + call GTpp_phBSE_static_kernel_A(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,lambda,Om1t,rho1t,Om2t,rho2t,TAt) + if(.not.TDA) call Gtpp_phBSE_static_kernel_B(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,lambda,Om1t,rho1t,Om2t,rho2t,TBt) end if @@ -218,8 +218,8 @@ subroutine GTpp_phACFDT(exchange_kernel,doXBS,dRPA,TDA_T,TDA,BSE,singlet,triplet call GTpp_excitation_density(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI,X1s,Y1s,rho1s,X2s,Y2s,rho2s) - call GTpp_static_kernel_Aph(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,lambda,Om1s,rho1s,Om2s,rho2s,TAs) - if(.not.TDA) call GTpp_static_kernel_Bph(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,lambda,Om1s,rho1s,Om2s,rho2s,TBs) + call GTpp_phBSE_static_kernel_A(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,lambda,Om1s,rho1s,Om2s,rho2s,TAs) + if(.not.TDA) call GTpp_phBSE_static_kernel_B(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,lambda,Om1s,rho1s,Om2s,rho2s,TBs) isp_T = 2 iblock = 4 @@ -236,8 +236,8 @@ subroutine GTpp_phACFDT(exchange_kernel,doXBS,dRPA,TDA_T,TDA,BSE,singlet,triplet call GTpp_excitation_density(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI,X1t,Y1t,rho1t,X2t,Y2t,rho2t) - call GTpp_static_kernel_Aph(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,lambda,Om1t,rho1t,Om2t,rho2t,TAt) - if(.not.TDA) call GTpp_static_kernel_Bph(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,lambda,Om1t,rho1t,Om2t,rho2t,TBt) + call GTpp_phBSE_static_kernel_A(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,lambda,Om1t,rho1t,Om2t,rho2t,TAt) + if(.not.TDA) call GTpp_phBSE_static_kernel_B(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,lambda,Om1t,rho1t,Om2t,rho2t,TBt) end if diff --git a/src/GT/GTpp_phBSE.f90 b/src/GT/GTpp_phBSE.f90 index 7f62806..edf9462 100644 --- a/src/GT/GTpp_phBSE.f90 +++ b/src/GT/GTpp_phBSE.f90 @@ -99,8 +99,8 @@ subroutine GTpp_phBSE(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,n deallocate(Bpp,Cpp,Dpp) - call GTpp_static_kernel_Aph(eta,nBas,nC,nO,nV,nR,nS,nOOab,nVVab,1d0,Om1ab,rho1ab,Om2ab,rho2ab,TAab) - if(.not.TDA) call GTpp_static_kernel_Bph(eta,nBas,nC,nO,nV,nR,nS,nOOab,nVVab,1d0,Om1ab,rho1ab,Om2ab,rho2ab,TBab) + call GTpp_phBSE_static_kernel_A(eta,nBas,nC,nO,nV,nR,nS,nOOab,nVVab,1d0,Om1ab,rho1ab,Om2ab,rho2ab,TAab) + if(.not.TDA) call GTpp_phBSE_static_kernel_B(eta,nBas,nC,nO,nV,nR,nS,nOOab,nVVab,1d0,Om1ab,rho1ab,Om2ab,rho2ab,TBab) !----------------------------------------! ! Compute T-matrix for alpha-alpha block ! @@ -119,8 +119,8 @@ subroutine GTpp_phBSE(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,n deallocate(Bpp,Cpp,Dpp) - call GTpp_static_kernel_Aph(eta,nBas,nC,nO,nV,nR,nS,nOOaa,nVVaa,1d0,Om1aa,rho1aa,Om2aa,rho2aa,TAaa) - if(.not.TDA) call GTpp_static_kernel_Bph(eta,nBas,nC,nO,nV,nR,nS,nOOaa,nVVaa,1d0,Om1aa,rho1aa,Om2aa,rho2aa,TBaa) + call GTpp_phBSE_static_kernel_A(eta,nBas,nC,nO,nV,nR,nS,nOOaa,nVVaa,1d0,Om1aa,rho1aa,Om2aa,rho2aa,TAaa) + if(.not.TDA) call GTpp_phBSE_static_kernel_B(eta,nBas,nC,nO,nV,nR,nS,nOOaa,nVVaa,1d0,Om1aa,rho1aa,Om2aa,rho2aa,TBaa) !------------------! ! Singlet manifold ! diff --git a/src/GT/GTpp_phBSE_dynamic_perturbation.f90 b/src/GT/GTpp_phBSE_dynamic_perturbation.f90 index b0f6bbe..0baa763 100644 --- a/src/GT/GTpp_phBSE_dynamic_perturbation.f90 +++ b/src/GT/GTpp_phBSE_dynamic_perturbation.f90 @@ -81,11 +81,11 @@ subroutine GTpp_phBSE_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nS,nO ! Compute dynamical T-matrix for alpha-beta block - call GTpp_dynamic_kernel_Aph(eta,nBas,nC,nO,nV,nR,nS,nOOab,nVVab,1d0,eGT,Om1ab,Om2ab,rho1ab,rho2ab,OmBSE(ia),dTAab,ZAab) + call GTpp_phBSE_dynamic_kernel_A(eta,nBas,nC,nO,nV,nR,nS,nOOab,nVVab,1d0,eGT,Om1ab,Om2ab,rho1ab,rho2ab,OmBSE(ia),dTAab,ZAab) ! Compute dynamical T-matrix for alpha-beta block - call GTpp_dynamic_kernel_Aph(eta,nBas,nC,nO,nV,nR,nS,nOOaa,nVVaa,1d0,eGT,Om1aa,Om2aa,rho1aa,rho2aa,OmBSE(ia),dTAaa,ZAaa) + call GTpp_phBSE_dynamic_kernel_A(eta,nBas,nC,nO,nV,nR,nS,nOOaa,nVVaa,1d0,eGT,Om1aa,Om2aa,rho1aa,rho2aa,OmBSE(ia),dTAaa,ZAaa) X(:) = 0.5d0*(XpY(ia,:) + XmY(ia,:)) Y(:) = 0.5d0*(XpY(ia,:) - XmY(ia,:)) diff --git a/src/GT/GTpp_dynamic_kernel_Aph.f90 b/src/GT/GTpp_phBSE_dynamical_kernel_A.f90 similarity index 95% rename from src/GT/GTpp_dynamic_kernel_Aph.f90 rename to src/GT/GTpp_phBSE_dynamical_kernel_A.f90 index 0ab8a6f..d1649f7 100644 --- a/src/GT/GTpp_dynamic_kernel_Aph.f90 +++ b/src/GT/GTpp_phBSE_dynamical_kernel_A.f90 @@ -1,4 +1,4 @@ -subroutine GTpp_dynamic_kernel_Aph(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,eGT,Om1,Om2,rho1,rho2,OmBSE,TA,ZA) +subroutine GTpp_phBSE_dynamic_kernel_A(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,eGT,Om1,Om2,rho1,rho2,OmBSE,TA,ZA) ! Compute the dynamic part of the Bethe-Salpeter equation matrices for GT diff --git a/src/GT/GTpp_dynamic_kernel_Bph.f90 b/src/GT/GTpp_phBSE_dynamical_kernel_B.f90 similarity index 94% rename from src/GT/GTpp_dynamic_kernel_Bph.f90 rename to src/GT/GTpp_phBSE_dynamical_kernel_B.f90 index 41097ba..39960d2 100644 --- a/src/GT/GTpp_dynamic_kernel_Bph.f90 +++ b/src/GT/GTpp_phBSE_dynamical_kernel_B.f90 @@ -1,4 +1,4 @@ -subroutine GTpp_dynamic_kernel_Bph(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,eGT,Omega1,Omega2,rho1,rho2,OmBSE,TB,ZB) +subroutine GTpp_phBSE_dynamic_kernel_B(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,eGT,Omega1,Omega2,rho1,rho2,OmBSE,TB,ZB) ! Compute the off-diagonal dynamic part of the Bethe-Salpeter equation matrices for GT diff --git a/src/GT/GTpp_static_kernel_Aph.f90 b/src/GT/GTpp_phBSE_static_kernel_A.f90 similarity index 94% rename from src/GT/GTpp_static_kernel_Aph.f90 rename to src/GT/GTpp_phBSE_static_kernel_A.f90 index a80eee1..fc51198 100644 --- a/src/GT/GTpp_static_kernel_Aph.f90 +++ b/src/GT/GTpp_phBSE_static_kernel_A.f90 @@ -1,4 +1,4 @@ -subroutine GTpp_static_kernel_Aph(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,Omega1,rho1,Omega2,rho2,KA) +subroutine GTpp_phBSE_static_kernel_A(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,Omega1,rho1,Omega2,rho2,KA) ! Compute the OOVV block of the static T-matrix diff --git a/src/GT/GTpp_static_kernel_Bph.f90 b/src/GT/GTpp_phBSE_static_kernel_B.f90 similarity index 93% rename from src/GT/GTpp_static_kernel_Bph.f90 rename to src/GT/GTpp_phBSE_static_kernel_B.f90 index 34eafa6..2d82a95 100644 --- a/src/GT/GTpp_static_kernel_Bph.f90 +++ b/src/GT/GTpp_phBSE_static_kernel_B.f90 @@ -1,4 +1,4 @@ -subroutine GTpp_static_kernel_Bph(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,Omega1,rho1,Omega2,rho2,KB) +subroutine GTpp_phBSE_static_kernel_B(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,Omega1,rho1,Omega2,rho2,KB) ! Compute the OVVO block of the static T-matrix diff --git a/src/GT/GTpp_ppBSE.f90 b/src/GT/GTpp_ppBSE.f90 index 3ece5ea..ad1e552 100644 --- a/src/GT/GTpp_ppBSE.f90 +++ b/src/GT/GTpp_ppBSE.f90 @@ -106,9 +106,12 @@ subroutine GTpp_ppBSE(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,n deallocate(Bpp,Cpp,Dpp) allocate(TBab(nVVs,nOOs),TCab(nVVs,nVVs),TDab(nOOs,nOOs)) - if(.not.TDA_T) call GTpp_static_kernel_Bpp(ispin,eta,nBas,nC,nO,nV,nR,nOOab,nVVab,nOOs,nVVs,1d0,Om1ab,rho1ab,Om2ab,rho2ab,TBab) - call GTpp_static_kernel_Cpp(ispin,eta,nBas,nC,nO,nV,nR,nOOab,nVVab,nOOs,nVVs,1d0,Om1ab,rho1ab,Om2ab,rho2ab,TCab) - call GTpp_static_kernel_Dpp(ispin,eta,nBas,nC,nO,nV,nR,nOOab,nVVab,nOOs,nVVs,1d0,Om1ab,rho1ab,Om2ab,rho2ab,TDab) + if(.not.TDA_T) call GTpp_ppBSE_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nOOab,nVVab,nOOs,nVVs,1d0, & + Om1ab,rho1ab,Om2ab,rho2ab,TBab) + call GTpp_ppBSE_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nOOab,nVVab,nOOs,nVVs,1d0, & + Om1ab,rho1ab,Om2ab,rho2ab,TCab) + call GTpp_ppBSE_static_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nOOab,nVVab,nOOs,nVVs,1d0, & + Om1ab,rho1ab,Om2ab,rho2ab,TDab) !----------------------------------------! ! Compute T-matrix for alpha-alpha block ! @@ -127,9 +130,12 @@ subroutine GTpp_ppBSE(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,n deallocate(Bpp,Cpp,Dpp) allocate(TBaa(nVVs,nOOs),TCaa(nVVs,nVVs),TDaa(nOOs,nOOs)) - if(.not.TDA_T) call GTpp_static_kernel_Bpp(ispin,eta,nBas,nC,nO,nV,nR,nOOaa,nVVaa,nOOs,nVVs,1d0,Om1aa,rho1aa,Om2aa,rho2aa,TBaa) - call GTpp_static_kernel_Cpp(ispin,eta,nBas,nC,nO,nV,nR,nOOaa,nVVaa,nOOs,nVVs,1d0,Om1aa,rho1aa,Om2aa,rho2aa,TCaa) - call GTpp_static_kernel_Dpp(ispin,eta,nBas,nC,nO,nV,nR,nOOaa,nVVaa,nOOs,nVVs,1d0,Om1aa,rho1aa,Om2aa,rho2aa,TDaa) + if(.not.TDA_T) call GTpp_ppBSE_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nOOaa,nVVaa,nOOs,nVVs,1d0, & + Om1aa,rho1aa,Om2aa,rho2aa,TBaa) + call GTpp_ppBSE_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nOOaa,nVVaa,nOOs,nVVs,1d0, & + Om1aa,rho1aa,Om2aa,rho2aa,TCaa) + call GTpp_ppBSE_static_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nOOaa,nVVaa,nOOs,nVVs,1d0, & + Om1aa,rho1aa,Om2aa,rho2aa,TDaa) !----------------------------------! ! pp/hh sectors for singlet states ! @@ -184,9 +190,12 @@ subroutine GTpp_ppBSE(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,n deallocate(Bpp,Cpp,Dpp) allocate(TBab(nVVt,nOOt),TCab(nVVt,nVVt),TDab(nOOt,nOOt)) - if(.not.TDA_T) call GTpp_static_kernel_Bpp(ispin,eta,nBas,nC,nO,nV,nR,nOOab,nVVab,nOOt,nVVt,1d0,Om1ab,rho1ab,Om2ab,rho2ab,TBab) - call GTpp_static_kernel_Cpp(ispin,eta,nBas,nC,nO,nV,nR,nOOab,nVVab,nOOt,nVVt,1d0,Om1ab,rho1ab,Om2ab,rho2ab,TCab) - call GTpp_static_kernel_Dpp(ispin,eta,nBas,nC,nO,nV,nR,nOOab,nVVab,nOOt,nVVt,1d0,Om1ab,rho1ab,Om2ab,rho2ab,TDab) + if(.not.TDA_T) call GTpp_ppBSE_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nOOab,nVVab,nOOt,nVVt,1d0, & + Om1ab,rho1ab,Om2ab,rho2ab,TBab) + call GTpp_ppBSE_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nOOab,nVVab,nOOt,nVVt,1d0, & + Om1ab,rho1ab,Om2ab,rho2ab,TCab) + call GTpp_ppBSE_static_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nOOab,nVVab,nOOt,nVVt,1d0, & + Om1ab,rho1ab,Om2ab,rho2ab,TDab) !----------------------------------------! ! Compute T-matrix for alpha-alpha block ! @@ -205,9 +214,12 @@ subroutine GTpp_ppBSE(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,n deallocate(Bpp,Cpp,Dpp) allocate(TBaa(nVVt,nOOt),TCaa(nVVt,nVVt),TDaa(nOOt,nOOt)) - if(.not.TDA_T) call GTpp_static_kernel_Bpp(ispin,eta,nBas,nC,nO,nV,nR,nOOaa,nVVaa,nOOt,nVVt,1d0,Om1aa,rho1aa,Om2aa,rho2aa,TBaa) - call GTpp_static_kernel_Cpp(ispin,eta,nBas,nC,nO,nV,nR,nOOaa,nVVaa,nOOt,nVVt,1d0,Om1aa,rho1aa,Om2aa,rho2aa,TCaa) - call GTpp_static_kernel_Dpp(ispin,eta,nBas,nC,nO,nV,nR,nOOaa,nVVaa,nOOt,nVVt,1d0,Om1aa,rho1aa,Om2aa,rho2aa,TDaa) + if(.not.TDA_T) call GTpp_ppBSE_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nOOaa,nVVaa,nOOt,nVVt,1d0, & + Om1aa,rho1aa,Om2aa,rho2aa,TBaa) + call GTpp_ppBSE_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nOOaa,nVVaa,nOOt,nVVt,1d0, & + Om1aa,rho1aa,Om2aa,rho2aa,TCaa) + call GTpp_ppBSE_static_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nOOaa,nVVaa,nOOt,nVVt,1d0, & + Om1aa,rho1aa,Om2aa,rho2aa,TDaa) !----------------------------------! ! pp/hh sectors for triplet states ! diff --git a/src/GT/GTpp_static_kernel_Bpp.f90 b/src/GT/GTpp_ppBSE_static_kernel_B.f90 similarity index 96% rename from src/GT/GTpp_static_kernel_Bpp.f90 rename to src/GT/GTpp_ppBSE_static_kernel_B.f90 index 8865260..4478184 100644 --- a/src/GT/GTpp_static_kernel_Bpp.f90 +++ b/src/GT/GTpp_ppBSE_static_kernel_B.f90 @@ -1,4 +1,4 @@ -subroutine GTpp_static_kernel_Bpp(ispin,eta,nBas,nC,nO,nV,nR,nOO,nVV,nOOx,nVVx,lambda,Om1,rho1,Om2,rho2,TB) +subroutine GTpp_ppBSE_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nOO,nVV,nOOx,nVVx,lambda,Om1,rho1,Om2,rho2,TB) ! Compute the VVOO block of the static T-matrix diff --git a/src/GT/GTpp_static_kernel_Cpp.f90 b/src/GT/GTpp_ppBSE_static_kernel_C.f90 similarity index 96% rename from src/GT/GTpp_static_kernel_Cpp.f90 rename to src/GT/GTpp_ppBSE_static_kernel_C.f90 index 9f2ac33..c807f70 100644 --- a/src/GT/GTpp_static_kernel_Cpp.f90 +++ b/src/GT/GTpp_ppBSE_static_kernel_C.f90 @@ -1,4 +1,4 @@ -subroutine GTpp_static_kernel_Cpp(ispin,eta,nBas,nC,nO,nV,nR,nOO,nVV,nOOx,nVVx,lambda,Om1,rho1,Om2,rho2,TC) +subroutine GTpp_ppBSE_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nOO,nVV,nOOx,nVVx,lambda,Om1,rho1,Om2,rho2,TC) ! Compute the VVVV block of the static T-matrix diff --git a/src/GT/GTpp_static_kernel_Dpp.f90 b/src/GT/GTpp_ppBSE_static_kernel_D.f90 similarity index 96% rename from src/GT/GTpp_static_kernel_Dpp.f90 rename to src/GT/GTpp_ppBSE_static_kernel_D.f90 index 84081aa..0bf993f 100644 --- a/src/GT/GTpp_static_kernel_Dpp.f90 +++ b/src/GT/GTpp_ppBSE_static_kernel_D.f90 @@ -1,4 +1,4 @@ -subroutine GTpp_static_kernel_Dpp(ispin,eta,nBas,nC,nO,nV,nR,nOO,nVV,nOOx,nVVx,lambda,Om1,rho1,Om2,rho2,TD) +subroutine GTpp_ppBSE_static_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nOO,nVV,nOOx,nVVx,lambda,Om1,rho1,Om2,rho2,TD) ! Compute the OOOO block of the static T-matrix diff --git a/src/GW/GW_ppBSE.f90 b/src/GW/GW_ppBSE.f90 index f611d32..67c5b3e 100644 --- a/src/GW/GW_ppBSE.f90 +++ b/src/GW/GW_ppBSE.f90 @@ -106,10 +106,9 @@ subroutine GW_ppBSE(TDA_W,TDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole ! Compute BSE excitation energies - if(.not.TDA) call static_screening_WB_pp(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,ERI,OmRPA,rho_RPA,WB) - call static_screening_WC_pp(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,ERI,OmRPA,rho_RPA,WC) - call static_screening_WD_pp(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,ERI,OmRPA,rho_RPA,WD) - + if(.not.TDA) call GW_ppBSE_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,ERI,OmRPA,rho_RPA,WB) + call GW_ppBSE_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,ERI,OmRPA,rho_RPA,WC) + call GW_ppBSE_static_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,ERI,OmRPA,rho_RPA,WD) 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,eGW,ERI,Cpp) @@ -151,9 +150,9 @@ subroutine GW_ppBSE(TDA_W,TDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole ! Compute BSE excitation energies - if(.not.TDA) call static_screening_WB_pp(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,ERI,OmRPA,rho_RPA,WB) - call static_screening_WC_pp(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,ERI,OmRPA,rho_RPA,WC) - call static_screening_WD_pp(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,ERI,OmRPA,rho_RPA,WD) + if(.not.TDA) call GW_ppBSE_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,ERI,OmRPA,rho_RPA,WB) + call GW_ppBSE_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,ERI,OmRPA,rho_RPA,WC) + call GW_ppBSE_static_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,ERI,OmRPA,rho_RPA,WD) if(.not.TDA) call ppLR_B(ispin,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,Bpp) diff --git a/src/GW/static_screening_WB_pp.f90 b/src/GW/GW_ppBSE_static_kernel_B.f90 similarity index 95% rename from src/GW/static_screening_WB_pp.f90 rename to src/GW/GW_ppBSE_static_kernel_B.f90 index 7bcacef..654cf04 100644 --- a/src/GW/static_screening_WB_pp.f90 +++ b/src/GW/GW_ppBSE_static_kernel_B.f90 @@ -1,4 +1,4 @@ -subroutine static_screening_WB_pp(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,ERI,Omega,rho,WB) +subroutine GW_ppBSE_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,ERI,Omega,rho,WB) ! Compute the VVOO block of the static screening W for the pp-BSE @@ -130,4 +130,4 @@ subroutine static_screening_WB_pp(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,E end if -end subroutine static_screening_WB_pp +end subroutine diff --git a/src/GW/static_screening_WC_pp.f90 b/src/GW/GW_ppBSE_static_kernel_C.f90 similarity index 95% rename from src/GW/static_screening_WC_pp.f90 rename to src/GW/GW_ppBSE_static_kernel_C.f90 index f9b4ccc..42cf8cc 100644 --- a/src/GW/static_screening_WC_pp.f90 +++ b/src/GW/GW_ppBSE_static_kernel_C.f90 @@ -1,4 +1,4 @@ -subroutine static_screening_WC_pp(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,ERI,Omega,rho,WC) +subroutine GW_ppBSE_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,ERI,Omega,rho,WC) ! Compute the VVVV block of the static screening W for the pp-BSE @@ -130,4 +130,4 @@ subroutine static_screening_WC_pp(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,E end if -end subroutine static_screening_WC_pp +end subroutine diff --git a/src/GW/static_screening_WD_pp.f90 b/src/GW/GW_ppBSE_static_kernel_D.f90 similarity index 95% rename from src/GW/static_screening_WD_pp.f90 rename to src/GW/GW_ppBSE_static_kernel_D.f90 index 50d5e7e..e588881 100644 --- a/src/GW/static_screening_WD_pp.f90 +++ b/src/GW/GW_ppBSE_static_kernel_D.f90 @@ -1,4 +1,4 @@ -subroutine static_screening_WD_pp(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,ERI,Omega,rho,WD) +subroutine GW_ppBSE_static_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,ERI,Omega,rho,WD) ! Compute the OOOO block of the static screening W for the pp-BSE @@ -130,4 +130,4 @@ subroutine static_screening_WD_pp(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,E end if -end subroutine static_screening_WD_pp +end subroutine