diff --git a/src/GF/GF2_ppBSE2_dynamic_perturbation.f90 b/src/GF/GF2_ppBSE2_dynamic_perturbation.f90 index 3c50d2a..70ef814 100644 --- a/src/GF/GF2_ppBSE2_dynamic_perturbation.f90 +++ b/src/GF/GF2_ppBSE2_dynamic_perturbation.f90 @@ -34,15 +34,15 @@ subroutine GF2_ppBSE2_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nOO,n ! Local variables - integer :: ab,ij + integer :: ab,ij,kl integer :: maxOO = 10 integer :: maxVV = 10 - double precision,allocatable :: Om1Dyn(:) - double precision,allocatable :: Om2Dyn(:) - double precision,allocatable :: Z1Dyn(:) - double precision,allocatable :: Z2Dyn(:) + double precision,allocatable :: Om1_dyn(:) + double precision,allocatable :: Om2_dyn(:) + double precision,allocatable :: Z1_dyn(:) + double precision,allocatable :: Z2_dyn(:) double precision,allocatable :: KB_dyn(:,:) double precision,allocatable :: KC_dyn(:,:) @@ -52,7 +52,7 @@ subroutine GF2_ppBSE2_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nOO,n ! Memory allocation - allocate(Om1Dyn(maxVV),Om2Dyn(maxOO),Z1Dyn(maxVV),Z2Dyn(maxOO), & + allocate(Om1_dyn(maxVV),Om2_dyn(maxOO),Z1_dyn(maxVV),Z2_dyn(maxOO), & KB_dyn(nVV,nOO),KC_dyn(nVV,nVV),KD_dyn(nOO,nOO), & ZC_dyn(nVV,nVV),ZD_dyn(nOO,nOO)) @@ -70,18 +70,34 @@ subroutine GF2_ppBSE2_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nOO,n do ab=1,min(nVV,maxVV) -! if(.not.dTDA) call GF2_ppBSE2_dynamic_kernel_B(eta,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,eGF,OmBSE(ab),KB_dyn) - call GF2_ppBSE2_dynamic_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nVV,1d0,ERI,eGF,Om1(ab),KC_dyn,ZC_dyn) + if(dTDA) then + call GF2_ppBSE2_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))) - Z1Dyn(ab) = dot_product(X1(:,ab),matmul(ZC_dyn,X1(:,ab))) - Om1Dyn(ab) = dot_product(X1(:,ab),matmul(KC_dyn - KC_sta,X1(:,ab))) + else - Z1Dyn(ab) = 1d0/(1d0 - Z1Dyn(ab)) - Om1Dyn(ab) = Z1Dyn(ab)*Om1Dyn(ab) + call GF2_ppBSE2_dynamic_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,eGF,KB_dyn) + call GF2_ppBSE2_dynamic_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nVV,1d0,ERI,eGF,Om1(ab),KC_dyn,ZC_dyn) + call GF2_ppBSE2_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))) + + Om1_dyn(ab) = dot_product(X1(:,ab),matmul(KC_dyn - KC_sta,X1(:,ab))) & + - dot_product(Y1(:,ab),matmul(KD_dyn - KD_sta,Y1(:,ab))) & + + dot_product(X1(:,ab),matmul(KB_dyn - KB_sta,Y1(:,ab))) & + - dot_product(Y1(:,ab),matmul(transpose(KB_dyn - KB_sta),X1(:,ab))) + + end if + + Z1_dyn(ab) = 1d0/(1d0 - Z1_dyn(ab)) + Om1_dyn(ab) = Z1_dyn(ab)*Om1_dyn(ab) write(*,'(2X,I5,5X,F15.6,5X,F15.6,5X,F15.6,5X,F15.6)') & - ab,Om1(ab)*HaToeV,(Om1(ab)+Om1Dyn(ab))*HaToeV,Om1Dyn(ab)*HaToeV,Z1Dyn(ab) + ab,Om1(ab)*HaToeV,(Om1(ab)+Om1_dyn(ab))*HaToeV,Om1_dyn(ab)*HaToeV,Z1_dyn(ab) end do write(*,*) '---------------------------------------------------------------------------------------------------' @@ -93,19 +109,38 @@ subroutine GF2_ppBSE2_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nOO,n write(*,'(2X,A5,1X,A20,1X,A20,1X,A20,1X,A20)') '#','Static (eV)','Dynamic (eV)','Correction (eV)','Renorm. (eV)' write(*,*) '---------------------------------------------------------------------------------------------------' - do ij=1,min(nOO,maxOO) + kl = 0 + do ij=max(1,nOO+1-maxOO),nOO + kl = kl + 1 -! if(.not.dTDA) call GF2_ppBSE2_dynamic_kernel_B(eta,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,eGF,OmBSE(ab),KB_dyn) - call GF2_ppBSE2_dynamic_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nOO,1d0,ERI,eGF,Om2(ij),KD_dyn,ZD_dyn) + if(dTDA) then - Z2Dyn(ij) = dot_product(Y2(:,ij),matmul(ZD_dyn,Y2(:,ij))) - Om2Dyn(ij) = dot_product(Y2(:,ij),matmul(KD_dyn - KD_sta,Y2(:,ij))) + call GF2_ppBSE2_dynamic_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nOO,1d0,ERI,eGF,-Om2(ij),KD_dyn,ZD_dyn) - Z2Dyn(ij) = 1d0/(1d0 - Z2Dyn(ij)) - Om2Dyn(ij) = Z2Dyn(ij)*Om2Dyn(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))) + + else + + call GF2_ppBSE2_dynamic_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,eGF,KB_dyn) + call GF2_ppBSE2_dynamic_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nVV,1d0,ERI,eGF,-Om2(ij),KC_dyn,ZC_dyn) + call GF2_ppBSE2_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))) + + Om2_dyn(kl) = dot_product(X2(:,ij),matmul(KC_dyn - KC_sta,X2(:,ij))) & + - dot_product(Y2(:,ij),matmul(KD_dyn - KD_sta,Y2(:,ij))) & + + dot_product(X2(:,ij),matmul(KB_dyn - KB_sta,Y2(:,ij))) & + - dot_product(Y2(:,ij),matmul(transpose(KB_dyn - KB_sta),X2(:,ij))) + + end if + + Z2_dyn(kl) = 1d0/(1d0 - Z2_dyn(kl)) + Om2_dyn(kl) = Z2_dyn(kl)*Om2_dyn(kl) write(*,'(2X,I5,5X,F15.6,5X,F15.6,5X,F15.6,5X,F15.6)') & - ij,Om2(ij)*HaToeV,(Om2(ij)+Om2Dyn(ij))*HaToeV,Om2Dyn(ij)*HaToeV,Z2Dyn(ij) + ij,Om2(ij)*HaToeV,(Om2(ij)+Om2_dyn(ij))*HaToeV,Om2_dyn(ij)*HaToeV,Z2_dyn(ij) end do write(*,*) '---------------------------------------------------------------------------------------------------' diff --git a/src/GW/GW_ppBSE_dynamic_kernel_B.f90 b/src/GW/GW_ppBSE_dynamic_kernel_B.f90 index 8a7b4a4..4c48356 100644 --- a/src/GW/GW_ppBSE_dynamic_kernel_B.f90 +++ b/src/GW/GW_ppBSE_dynamic_kernel_B.f90 @@ -1,4 +1,4 @@ -subroutine GW_ppBSE_dynamic_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,eGW,Om,rho,OmBSE,KB_dyn) +subroutine GW_ppBSE_dynamic_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,eGW,Om,rho,KB_dyn) ! Compute the dynamic part of the Bethe-Salpeter equation matrices @@ -21,7 +21,6 @@ subroutine GW_ppBSE_dynamic_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambd double precision,intent(in) :: eGW(nBas) double precision,intent(in) :: Om(nS) double precision,intent(in) :: rho(nBas,nBas,nS) - double precision,intent(in) :: OmBSE ! Local variables diff --git a/src/GW/GW_ppBSE_dynamic_perturbation.f90 b/src/GW/GW_ppBSE_dynamic_perturbation.f90 index aa7a68f..57b44dd 100644 --- a/src/GW/GW_ppBSE_dynamic_perturbation.f90 +++ b/src/GW/GW_ppBSE_dynamic_perturbation.f90 @@ -56,15 +56,10 @@ subroutine GW_ppBSE_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nS,nOO, ! Memory allocation - allocate(Om1_dyn(nOO),Om2_dyn(nOO),Z1_dyn(nOO),Z2_dyn(nOO), & - KB_dyn(nVV,nOO),KC_dyn(nVV,nVV),KD_dyn(nOO,nOO), & + allocate(Om1_dyn(maxVV),Om2_dyn(maxOO),Z1_dyn(maxVV),Z2_dyn(maxOO), & + KB_dyn(nVV,nOO),KC_dyn(nVV,nVV),KD_dyn(nOO,nOO), & ZC_dyn(nVV,nVV),ZD_dyn(nOO,nOO)) - Om1_dyn(:) = 0d0 - Om2_dyn(:) = 0d0 - Z1_dyn(:) = 0d0 - Z2_dyn(:) = 0d0 - if(dTDA) then write(*,*) write(*,*) '*** dynamical TDA activated ***' @@ -88,7 +83,7 @@ subroutine GW_ppBSE_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nS,nOO, else - call GW_ppBSE_dynamic_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,eGW,OmRPA,rho_RPA,Om1(ab),KB_dyn) + call GW_ppBSE_dynamic_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,eGW,OmRPA,rho_RPA,KB_dyn) call GW_ppBSE_dynamic_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nS,nVV,1d0,eGW,OmRPA,rho_RPA,Om1(ab),KC_dyn,ZC_dyn) call GW_ppBSE_dynamic_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,1d0,eGW,OmRPA,rho_RPA,Om1(ab),KD_dyn,ZD_dyn) @@ -131,7 +126,7 @@ subroutine GW_ppBSE_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nS,nOO, else - call GW_ppBSE_dynamic_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,eGW,OmRPA,rho_RPA,-Om2(ij),KB_dyn) + call GW_ppBSE_dynamic_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,eGW,OmRPA,rho_RPA,KB_dyn) call GW_ppBSE_dynamic_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nS,nVV,1d0,eGW,OmRPA,rho_RPA,-Om2(ij),KC_dyn,ZC_dyn) call GW_ppBSE_dynamic_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,1d0,eGW,OmRPA,rho_RPA,-Om2(ij),KD_dyn,ZD_dyn)