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GF2 BSE2 rename
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@ -56,8 +56,8 @@ subroutine GF2_phBSE2(TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,n
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! Compute static kernel
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call BSE2_A_matrix_static(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,A_sta(:,:,ispin))
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if(.not.TDA) call BSE2_B_matrix_static(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,B_sta(:,:,ispin))
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call GF2_phBSE2_static_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,A_sta(:,:,ispin))
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if(.not.TDA) call GF2_phBSE2_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,B_sta(:,:,ispin))
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! Compute BSE2 excitation energies
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@ -73,12 +73,12 @@ subroutine GF2_phBSE2(TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,n
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if(evDyn) then
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call BSE2_dynamic_perturbation_iterative(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGF, &
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A_sta(:,:,ispin),B_sta(:,:,ispin),OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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call GF2_phBSE2_dynamic_perturbation_iterative(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGF, &
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A_sta(:,:,ispin),B_sta(:,:,ispin),OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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else
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call BSE2_dynamic_perturbation(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGF, &
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A_sta(:,:,ispin),B_sta(:,:,ispin),OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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call GF2_phBSE2_dynamic_perturbation(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGF, &
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A_sta(:,:,ispin),B_sta(:,:,ispin),OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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end if
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@ -97,8 +97,8 @@ subroutine GF2_phBSE2(TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,n
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! Compute static kernel
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call BSE2_A_matrix_static(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,A_sta(:,:,ispin))
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if(.not.TDA) call BSE2_B_matrix_static(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,B_sta(:,:,ispin))
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call GF2_phBSE2_static_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,A_sta(:,:,ispin))
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if(.not.TDA) call GF2_phBSE2_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,B_sta(:,:,ispin))
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! Compute BSE2 excitation energies
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@ -113,12 +113,12 @@ subroutine GF2_phBSE2(TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,n
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if(evDyn) then
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call BSE2_dynamic_perturbation_iterative(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGF, &
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A_sta(:,:,ispin),B_sta(:,:,ispin),OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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call GF2_phBSE2_dynamic_perturbation_iterative(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGF, &
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A_sta(:,:,ispin),B_sta(:,:,ispin),OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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else
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call BSE2_dynamic_perturbation(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGF, &
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A_sta(:,:,ispin),B_sta(:,:,ispin),OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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call GF2_phBSE2_dynamic_perturbation(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGF, &
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A_sta(:,:,ispin),B_sta(:,:,ispin),OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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end if
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@ -1,4 +1,4 @@
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subroutine BSE2_A_matrix_dynamic(ispin,eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,eGF,OmBSE,A_dyn,ZA_dyn)
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subroutine GF2_phBSE2_dynamic_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,eGF,OmBSE,A_dyn,ZA_dyn)
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! Compute the resonant part of the dynamic BSE2 matrix
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@ -165,4 +165,4 @@ subroutine BSE2_A_matrix_dynamic(ispin,eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,eGF,Om
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end if
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end subroutine BSE2_A_matrix_dynamic
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end subroutine
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@ -1,4 +1,4 @@
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subroutine BSE2_B_matrix_dynamic(ispin,eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,eGF,B_dyn)
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subroutine GF2_phBSE2_dynamic_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,eGF,B_dyn)
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! Compute the anti-resonant part of the dynamic BSE2 matrix
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@ -154,4 +154,4 @@ subroutine BSE2_B_matrix_dynamic(ispin,eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,eGF,B_
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end if
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end subroutine BSE2_B_matrix_dynamic
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end subroutine
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@ -1,4 +1,4 @@
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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)
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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)
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! Compute dynamical effects via perturbation theory for BSE
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@ -78,7 +78,7 @@ subroutine BSE2_dynamic_perturbation(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,dipo
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! Resonant part of the BSE correction for dynamical TDA
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call BSE2_A_matrix_dynamic(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,+OmBSE(ia),Ap_dyn,ZAp_dyn)
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call GF2_phBSE2_dynamic_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,+OmBSE(ia),Ap_dyn,ZAp_dyn)
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if(dTDA) then
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@ -89,9 +89,9 @@ subroutine BSE2_dynamic_perturbation(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,dipo
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! Second part of the resonant and anti-resonant part of the BSE correction (frequency independent)
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call BSE2_A_matrix_dynamic(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,-OmBSE(ia),Am_dyn,ZAm_dyn)
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call GF2_phBSE2_dynamic_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,-OmBSE(ia),Am_dyn,ZAm_dyn)
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call BSE2_B_matrix_dynamic(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,B_dyn)
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call GF2_phBSE2_dynamic_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,B_dyn)
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ZDyn(ia) = dot_product(X,matmul(ZAp_dyn,X)) &
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+ dot_product(Y,matmul(ZAm_dyn,Y))
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@ -113,4 +113,4 @@ subroutine BSE2_dynamic_perturbation(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,dipo
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write(*,*) '---------------------------------------------------------------------------------------------------'
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write(*,*)
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end subroutine BSE2_dynamic_perturbation
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end subroutine
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@ -1,5 +1,5 @@
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subroutine BSE2_dynamic_perturbation_iterative(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int, &
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eHF,eGF,A_sta,B_sta,OmBSE,XpY,XmY)
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subroutine GF2_phBSE2_dynamic_perturbation_iterative(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int, &
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eHF,eGF,A_sta,B_sta,OmBSE,XpY,XmY)
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! Compute self-consistently the dynamical effects via perturbation theory for BSE2
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@ -100,7 +100,7 @@ subroutine BSE2_dynamic_perturbation_iterative(dTDA,ispin,eta,nBas,nC,nO,nV,nR,n
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Y(:) = 0.5d0*(XpY(ia,:) - XmY(ia,:))
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! Resonant part of the BSE correction
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call BSE2_A_matrix_dynamic(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,+OmOld(ia),Ap_dyn,ZAp_dyn)
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call GF2_phBSE2_dynamic_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,+OmOld(ia),Ap_dyn,ZAp_dyn)
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if(dTDA) then
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@ -111,9 +111,9 @@ subroutine BSE2_dynamic_perturbation_iterative(dTDA,ispin,eta,nBas,nC,nO,nV,nR,n
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! Anti-resonant part of the BSE correction
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call BSE2_A_matrix_dynamic(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,-OmOld(ia),Am_dyn,ZAm_dyn)
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call GF2_phBSE2_dynamic_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,-OmOld(ia),Am_dyn,ZAm_dyn)
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call BSE2_B_matrix_dynamic(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,B_dyn)
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call GF2_phBSE2_dynamic_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,B_dyn)
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ZDyn(ia) = dot_product(X,matmul(ZAp_dyn,X)) &
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+ dot_product(Y,matmul(ZAm_dyn,Y))
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@ -152,4 +152,4 @@ subroutine BSE2_dynamic_perturbation_iterative(dTDA,ispin,eta,nBas,nC,nO,nV,nR,n
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endif
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end subroutine BSE2_dynamic_perturbation_iterative
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end subroutine
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@ -1,4 +1,4 @@
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subroutine BSE2_A_matrix_static(ispin,eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,eGF,A_sta)
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subroutine GF2_phBSE2_static_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,eGF,A_sta)
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! Compute the resonant part of the static BSE2 matrix
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@ -154,4 +154,4 @@ subroutine BSE2_A_matrix_static(ispin,eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,eGF,A_s
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end if
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end subroutine BSE2_A_matrix_static
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end subroutine
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@ -1,4 +1,4 @@
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subroutine BSE2_B_matrix_static(ispin,eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,eGF,B_sta)
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subroutine GF2_phBSE2_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,eGF,B_sta)
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! Compute the anti-resonant part of the static BSE2 matrix
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@ -154,4 +154,4 @@ subroutine BSE2_B_matrix_static(ispin,eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,eGF,B_s
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end if
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end subroutine BSE2_B_matrix_static
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end subroutine
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