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https://github.com/pfloos/quack
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ppBSE2 beyond TDA
This commit is contained in:
Pierre-Francois Loos
parent
2a668b4d40
commit
8db4d285f7
@ -34,15 +34,15 @@ subroutine GF2_ppBSE2_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nOO,n
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! Local variables
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integer :: ab,ij
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integer :: ab,ij,kl
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integer :: maxOO = 10
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integer :: maxVV = 10
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double precision,allocatable :: Om1Dyn(:)
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double precision,allocatable :: Om2Dyn(:)
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double precision,allocatable :: Z1Dyn(:)
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double precision,allocatable :: Z2Dyn(:)
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double precision,allocatable :: Om1_dyn(:)
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double precision,allocatable :: Om2_dyn(:)
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double precision,allocatable :: Z1_dyn(:)
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double precision,allocatable :: Z2_dyn(:)
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double precision,allocatable :: KB_dyn(:,:)
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double precision,allocatable :: KC_dyn(:,:)
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@ -52,7 +52,7 @@ subroutine GF2_ppBSE2_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nOO,n
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! Memory allocation
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allocate(Om1Dyn(maxVV),Om2Dyn(maxOO),Z1Dyn(maxVV),Z2Dyn(maxOO), &
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allocate(Om1_dyn(maxVV),Om2_dyn(maxOO),Z1_dyn(maxVV),Z2_dyn(maxOO), &
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KB_dyn(nVV,nOO),KC_dyn(nVV,nVV),KD_dyn(nOO,nOO), &
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ZC_dyn(nVV,nVV),ZD_dyn(nOO,nOO))
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@ -70,18 +70,34 @@ subroutine GF2_ppBSE2_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nOO,n
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do ab=1,min(nVV,maxVV)
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! if(.not.dTDA) call GF2_ppBSE2_dynamic_kernel_B(eta,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,eGF,OmBSE(ab),KB_dyn)
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call GF2_ppBSE2_dynamic_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nVV,1d0,ERI,eGF,Om1(ab),KC_dyn,ZC_dyn)
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if(dTDA) then
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call GF2_ppBSE2_dynamic_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nVV,1d0,ERI,eGF,Om1(ab),KC_dyn,ZC_dyn)
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Z1_dyn(ab) = dot_product(X1(:,ab),matmul(ZC_dyn,X1(:,ab)))
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Om1_dyn(ab) = dot_product(X1(:,ab),matmul(KC_dyn - KC_sta,X1(:,ab)))
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Z1Dyn(ab) = dot_product(X1(:,ab),matmul(ZC_dyn,X1(:,ab)))
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Om1Dyn(ab) = dot_product(X1(:,ab),matmul(KC_dyn - KC_sta,X1(:,ab)))
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else
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Z1Dyn(ab) = 1d0/(1d0 - Z1Dyn(ab))
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Om1Dyn(ab) = Z1Dyn(ab)*Om1Dyn(ab)
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call GF2_ppBSE2_dynamic_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,eGF,KB_dyn)
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call GF2_ppBSE2_dynamic_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nVV,1d0,ERI,eGF,Om1(ab),KC_dyn,ZC_dyn)
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call GF2_ppBSE2_dynamic_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nOO,1d0,ERI,eGF,Om1(ab),KD_dyn,ZD_dyn)
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Z1_dyn(ab) = dot_product(X1(:,ab),matmul(ZC_dyn,X1(:,ab))) &
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+ dot_product(Y1(:,ab),matmul(ZD_dyn,Y1(:,ab)))
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Om1_dyn(ab) = dot_product(X1(:,ab),matmul(KC_dyn - KC_sta,X1(:,ab))) &
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- dot_product(Y1(:,ab),matmul(KD_dyn - KD_sta,Y1(:,ab))) &
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+ dot_product(X1(:,ab),matmul(KB_dyn - KB_sta,Y1(:,ab))) &
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- dot_product(Y1(:,ab),matmul(transpose(KB_dyn - KB_sta),X1(:,ab)))
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end if
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Z1_dyn(ab) = 1d0/(1d0 - Z1_dyn(ab))
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Om1_dyn(ab) = Z1_dyn(ab)*Om1_dyn(ab)
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write(*,'(2X,I5,5X,F15.6,5X,F15.6,5X,F15.6,5X,F15.6)') &
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ab,Om1(ab)*HaToeV,(Om1(ab)+Om1Dyn(ab))*HaToeV,Om1Dyn(ab)*HaToeV,Z1Dyn(ab)
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ab,Om1(ab)*HaToeV,(Om1(ab)+Om1_dyn(ab))*HaToeV,Om1_dyn(ab)*HaToeV,Z1_dyn(ab)
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end do
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write(*,*) '---------------------------------------------------------------------------------------------------'
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@ -93,19 +109,38 @@ subroutine GF2_ppBSE2_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nOO,n
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write(*,'(2X,A5,1X,A20,1X,A20,1X,A20,1X,A20)') '#','Static (eV)','Dynamic (eV)','Correction (eV)','Renorm. (eV)'
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write(*,*) '---------------------------------------------------------------------------------------------------'
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do ij=1,min(nOO,maxOO)
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kl = 0
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do ij=max(1,nOO+1-maxOO),nOO
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kl = kl + 1
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! if(.not.dTDA) call GF2_ppBSE2_dynamic_kernel_B(eta,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,eGF,OmBSE(ab),KB_dyn)
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call GF2_ppBSE2_dynamic_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nOO,1d0,ERI,eGF,Om2(ij),KD_dyn,ZD_dyn)
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if(dTDA) then
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Z2Dyn(ij) = dot_product(Y2(:,ij),matmul(ZD_dyn,Y2(:,ij)))
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Om2Dyn(ij) = dot_product(Y2(:,ij),matmul(KD_dyn - KD_sta,Y2(:,ij)))
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call GF2_ppBSE2_dynamic_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nOO,1d0,ERI,eGF,-Om2(ij),KD_dyn,ZD_dyn)
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Z2Dyn(ij) = 1d0/(1d0 - Z2Dyn(ij))
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Om2Dyn(ij) = Z2Dyn(ij)*Om2Dyn(ij)
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Z2_dyn(kl) = dot_product(Y2(:,ij),matmul(ZD_dyn,Y2(:,ij)))
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Om2_dyn(kl) = dot_product(Y2(:,ij),matmul(KD_dyn - KD_sta,Y2(:,ij)))
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else
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call GF2_ppBSE2_dynamic_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,eGF,KB_dyn)
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call GF2_ppBSE2_dynamic_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nVV,1d0,ERI,eGF,-Om2(ij),KC_dyn,ZC_dyn)
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call GF2_ppBSE2_dynamic_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nOO,1d0,ERI,eGF,-Om2(ij),KD_dyn,ZD_dyn)
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Z2_dyn(kl) = dot_product(X2(:,ij),matmul(ZC_dyn,X2(:,ij))) &
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+ dot_product(Y2(:,ij),matmul(ZD_dyn,Y2(:,ij)))
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Om2_dyn(kl) = dot_product(X2(:,ij),matmul(KC_dyn - KC_sta,X2(:,ij))) &
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- dot_product(Y2(:,ij),matmul(KD_dyn - KD_sta,Y2(:,ij))) &
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+ dot_product(X2(:,ij),matmul(KB_dyn - KB_sta,Y2(:,ij))) &
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- dot_product(Y2(:,ij),matmul(transpose(KB_dyn - KB_sta),X2(:,ij)))
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end if
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Z2_dyn(kl) = 1d0/(1d0 - Z2_dyn(kl))
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Om2_dyn(kl) = Z2_dyn(kl)*Om2_dyn(kl)
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write(*,'(2X,I5,5X,F15.6,5X,F15.6,5X,F15.6,5X,F15.6)') &
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ij,Om2(ij)*HaToeV,(Om2(ij)+Om2Dyn(ij))*HaToeV,Om2Dyn(ij)*HaToeV,Z2Dyn(ij)
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ij,Om2(ij)*HaToeV,(Om2(ij)+Om2_dyn(ij))*HaToeV,Om2_dyn(ij)*HaToeV,Z2_dyn(ij)
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end do
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write(*,*) '---------------------------------------------------------------------------------------------------'
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@ -1,4 +1,4 @@
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subroutine GW_ppBSE_dynamic_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,eGW,Om,rho,OmBSE,KB_dyn)
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subroutine GW_ppBSE_dynamic_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,eGW,Om,rho,KB_dyn)
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! Compute the dynamic part of the Bethe-Salpeter equation matrices
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@ -21,7 +21,6 @@ subroutine GW_ppBSE_dynamic_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambd
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double precision,intent(in) :: eGW(nBas)
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double precision,intent(in) :: Om(nS)
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double precision,intent(in) :: rho(nBas,nBas,nS)
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double precision,intent(in) :: OmBSE
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! Local variables
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@ -56,15 +56,10 @@ subroutine GW_ppBSE_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nS,nOO,
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! Memory allocation
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allocate(Om1_dyn(nOO),Om2_dyn(nOO),Z1_dyn(nOO),Z2_dyn(nOO), &
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KB_dyn(nVV,nOO),KC_dyn(nVV,nVV),KD_dyn(nOO,nOO), &
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allocate(Om1_dyn(maxVV),Om2_dyn(maxOO),Z1_dyn(maxVV),Z2_dyn(maxOO), &
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KB_dyn(nVV,nOO),KC_dyn(nVV,nVV),KD_dyn(nOO,nOO), &
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ZC_dyn(nVV,nVV),ZD_dyn(nOO,nOO))
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Om1_dyn(:) = 0d0
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Om2_dyn(:) = 0d0
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Z1_dyn(:) = 0d0
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Z2_dyn(:) = 0d0
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if(dTDA) then
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write(*,*)
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write(*,*) '*** dynamical TDA activated ***'
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@ -88,7 +83,7 @@ subroutine GW_ppBSE_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nS,nOO,
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else
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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)
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call GW_ppBSE_dynamic_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,eGW,OmRPA,rho_RPA,KB_dyn)
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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)
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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)
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@ -131,7 +126,7 @@ subroutine GW_ppBSE_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nS,nOO,
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else
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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)
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call GW_ppBSE_dynamic_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,eGW,OmRPA,rho_RPA,KB_dyn)
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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)
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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)
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