diff --git a/src/GF/GF2_phBSE2.f90 b/src/GF/GF2_phBSE2.f90 index 3acba64..0ea1fd8 100644 --- a/src/GF/GF2_phBSE2.f90 +++ b/src/GF/GF2_phBSE2.f90 @@ -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 diff --git a/src/GF/BSE2_A_matrix_dynamic.f90 b/src/GF/GF2_phBSE2_dynamic_kernel_A.f90 similarity index 97% rename from src/GF/BSE2_A_matrix_dynamic.f90 rename to src/GF/GF2_phBSE2_dynamic_kernel_A.f90 index 18216b4..31a01b7 100644 --- a/src/GF/BSE2_A_matrix_dynamic.f90 +++ b/src/GF/GF2_phBSE2_dynamic_kernel_A.f90 @@ -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 diff --git a/src/GF/BSE2_B_matrix_dynamic.f90 b/src/GF/GF2_phBSE2_dynamic_kernel_B.f90 similarity index 97% rename from src/GF/BSE2_B_matrix_dynamic.f90 rename to src/GF/GF2_phBSE2_dynamic_kernel_B.f90 index aefbea7..2ced77e 100644 --- a/src/GF/BSE2_B_matrix_dynamic.f90 +++ b/src/GF/GF2_phBSE2_dynamic_kernel_B.f90 @@ -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 diff --git a/src/GF/BSE2_dynamic_perturbation.f90 b/src/GF/GF2_phBSE2_dynamic_perturbation.f90 similarity index 89% rename from src/GF/BSE2_dynamic_perturbation.f90 rename to src/GF/GF2_phBSE2_dynamic_perturbation.f90 index 50077f1..5705fdf 100644 --- a/src/GF/BSE2_dynamic_perturbation.f90 +++ b/src/GF/GF2_phBSE2_dynamic_perturbation.f90 @@ -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 diff --git a/src/GF/BSE2_dynamic_perturbation_iterative.f90 b/src/GF/GF2_phBSE2_dynamic_perturbation_iterative.f90 similarity index 90% rename from src/GF/BSE2_dynamic_perturbation_iterative.f90 rename to src/GF/GF2_phBSE2_dynamic_perturbation_iterative.f90 index 5f72a5f..97114a2 100644 --- a/src/GF/BSE2_dynamic_perturbation_iterative.f90 +++ b/src/GF/GF2_phBSE2_dynamic_perturbation_iterative.f90 @@ -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 diff --git a/src/GF/BSE2_A_matrix_static.f90 b/src/GF/GF2_phBSE2_static_kernel_A.f90 similarity index 97% rename from src/GF/BSE2_A_matrix_static.f90 rename to src/GF/GF2_phBSE2_static_kernel_A.f90 index dee7202..ce8fede 100644 --- a/src/GF/BSE2_A_matrix_static.f90 +++ b/src/GF/GF2_phBSE2_static_kernel_A.f90 @@ -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 diff --git a/src/GF/BSE2_B_matrix_static.f90 b/src/GF/GF2_phBSE2_static_kernel_B.f90 similarity index 97% rename from src/GF/BSE2_B_matrix_static.f90 rename to src/GF/GF2_phBSE2_static_kernel_B.f90 index e93abba..011949c 100644 --- a/src/GF/BSE2_B_matrix_static.f90 +++ b/src/GF/GF2_phBSE2_static_kernel_B.f90 @@ -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