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https://github.com/pfloos/quack
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dynamic ppBSE@GW
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@ -226,7 +226,7 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dT
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if(doppBSE) then
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call GW_ppBSE(TDA_W,TDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGW,EcBSE)
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call GW_ppBSE(TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGW,EcBSE)
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write(*,*)
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write(*,*)'-------------------------------------------------------------------------------'
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@ -120,9 +120,9 @@ subroutine GW_phBSE(dophBSE2,TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,
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call print_excitation('phBSE@GW ',ispin,nS,OmBSE)
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call print_transition_vectors_ph(.true.,nBas,nC,nO,nV,nR,nS,dipole_int,OmBSE,XpY_BSE,XmY_BSE)
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!-------------------------------------------------
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! Compute the dynamical screening at the BSE level
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!-------------------------------------------------
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!----------------------------------------------------!
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! Compute the dynamical screening at the phBSE level !
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!----------------------------------------------------!
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if(dBSE) &
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call GW_phBSE_dynamic_perturbation(dophBSE2,dTDA,eta,nBas,nC,nO,nV,nR,nS,eW,eGW,ERI,dipole_int,OmRPA,rho_RPA, &
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@ -1,4 +1,4 @@
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subroutine GW_ppBSE(TDA_W,TDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eW,eGW,EcBSE)
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subroutine GW_ppBSE(TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eW,eGW,EcBSE)
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! Compute the Bethe-Salpeter excitation energies at the pp level
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@ -9,6 +9,8 @@ subroutine GW_ppBSE(TDA_W,TDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole
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logical,intent(in) :: TDA_W
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logical,intent(in) :: TDA
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logical,intent(in) :: dBSE
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logical,intent(in) :: dTDA
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logical,intent(in) :: singlet
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logical,intent(in) :: triplet
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@ -122,6 +124,14 @@ subroutine GW_ppBSE(TDA_W,TDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole
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call print_transition_vectors_pp(.true.,nBas,nC,nO,nV,nR,nOO,nVV,dipole_int,Om1,X1,Y1,Om2,X2,Y2)
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!----------------------------------------------------!
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! Compute the dynamical screening at the ppBSE level !
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!----------------------------------------------------!
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if(dBSE) &
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call GW_ppBSE_dynamic_perturbation(dTDA,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,eW,eGW,ERI,dipole_int,OmRPA,rho_RPA, &
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Om1,X1,Y1,Om2,X2,Y2,KB_sta,KC_sta,KD_sta)
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deallocate(Om1,X1,Y1,Om2,X2,Y2,Bpp,Cpp,Dpp,KB_sta,KC_sta,KD_sta)
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end if
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@ -167,6 +177,14 @@ subroutine GW_ppBSE(TDA_W,TDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole
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call print_transition_vectors_pp(.false.,nBas,nC,nO,nV,nR,nOO,nVV,dipole_int,Om1,X1,Y1,Om2,X2,Y2)
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!----------------------------------------------------!
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! Compute the dynamical screening at the ppBSE level !
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!----------------------------------------------------!
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if(dBSE) &
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call GW_ppBSE_dynamic_perturbation(dTDA,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,eW,eGW,ERI,dipole_int,OmRPA,rho_RPA, &
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Om1,X1,Y1,Om2,X2,Y2,KB_sta,KC_sta,KD_sta)
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deallocate(Om1,X1,Y1,Om2,X2,Y2,Bpp,Cpp,Dpp,KB_sta,KC_sta,KD_sta)
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end if
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116
src/GW/GW_ppBSE_dynamic_perturbation.f90
Normal file
116
src/GW/GW_ppBSE_dynamic_perturbation.f90
Normal file
@ -0,0 +1,116 @@
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subroutine GW_ppBSE_dynamic_perturbation(dTDA,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,eW,eGW,ERI,dipole_int, &
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OmRPA,rho_RPA,Om1,X1,Y1,Om2,X2,Y2,KB_sta,KC_sta,KD_sta)
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! Compute dynamical effects via perturbation theory for BSE
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implicit none
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include 'parameters.h'
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! Input variables
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logical,intent(in) :: dTDA
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double precision,intent(in) :: eta
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integer,intent(in) :: nBas
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integer,intent(in) :: nC
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integer,intent(in) :: nO
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integer,intent(in) :: nV
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integer,intent(in) :: nR
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integer,intent(in) :: nS
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integer,intent(in) :: nOO
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integer,intent(in) :: nVV
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: eW(nBas)
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double precision,intent(in) :: eGW(nBas)
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double precision,intent(in) :: dipole_int(nBas,nBas,ncart)
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double precision,intent(in) :: OmRPA(nS)
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double precision,intent(in) :: rho_RPA(nBas,nBas,nS)
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double precision,intent(in) :: Om1(nVV)
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double precision,intent(in) :: X1(nVV,nVV)
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double precision,intent(in) :: Y1(nOO,nVV)
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double precision,intent(in) :: Om2(nOO)
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double precision,intent(in) :: X2(nVV,nOO)
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double precision,intent(in) :: Y2(nOO,nOO)
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double precision,intent(in) :: KB_sta(nVV,nOO)
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double precision,intent(in) :: KC_sta(nVV,nVV)
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double precision,intent(in) :: KD_sta(nOO,nOO)
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! Local variables
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integer :: ab,ij
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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 :: KB_dyn(:,:)
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double precision,allocatable :: KC_dyn(:,:)
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double precision,allocatable :: KD_dyn(:,:)
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double precision,allocatable :: ZC_dyn(:,:)
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double precision,allocatable :: ZD_dyn(:,:)
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! Memory allocation
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allocate(Om1Dyn(nVV),Om2Dyn(nOO),Z1Dyn(maxVV),Z2Dyn(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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if(dTDA) then
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write(*,*)
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write(*,*) '*** dynamical TDA activated ***'
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write(*,*)
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end if
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write(*,*) '---------------------------------------------------------------------------------------------------'
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write(*,*) ' First-order dynamical correction to static ppBSE double electron attachment energies '
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write(*,*) '---------------------------------------------------------------------------------------------------'
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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 ab=1,min(nVV,maxVV)
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! if(.not.dTDA) call GW_ppBSE_dynamic_kernel_B(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,eGW,OmRPA,rho_RPA,OmBSE(ab),KB_dyn)
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call GW_ppBSE_dynamic_kernel_C(eta,nBas,nC,nO,nV,nR,nS,nVV,1d0,eGW,OmRPA,rho_RPA,Om1(ab),KC_dyn,ZC_dyn)
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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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Z1Dyn(ab) = 1d0/(1d0 - Z1Dyn(ab))
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Om1Dyn(ab) = Z1Dyn(ab)*Om1Dyn(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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end do
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write(*,*) '---------------------------------------------------------------------------------------------------'
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write(*,*)
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write(*,*) '---------------------------------------------------------------------------------------------------'
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write(*,*) ' First-order dynamical correction to static ppBSE double electron detachment energies '
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write(*,*) '---------------------------------------------------------------------------------------------------'
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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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! if(.not.dTDA) call GW_ppBSE_dynamic_kernel_B(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,eGW,OmRPA,rho_RPA,OmBSE(ab),KB_dyn)
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call GW_ppBSE_dynamic_kernel_D(eta,nBas,nC,nO,nV,nR,nS,nOO,1d0,eGW,OmRPA,rho_RPA,Om2(ij),KD_dyn,ZD_dyn)
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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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Z2Dyn(ij) = 1d0/(1d0 - Z2Dyn(ij))
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Om2Dyn(ij) = Z2Dyn(ij)*Om2Dyn(ij)
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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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end do
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write(*,*) '---------------------------------------------------------------------------------------------------'
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write(*,*)
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end subroutine
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@ -276,7 +276,7 @@ subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dop
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if(doppBSE) then
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call GW_ppBSE(TDA_W,TDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGW,EcBSE)
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call GW_ppBSE(TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGW,EcBSE)
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write(*,*)
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write(*,*)'-------------------------------------------------------------------------------'
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@ -341,7 +341,7 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dop
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if(doppBSE) then
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call GW_ppBSE(TDA_W,TDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,dipole_int_MO,eHF,eGW,EcBSE)
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call GW_ppBSE(TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,dipole_int_MO,eHF,eGW,EcBSE)
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write(*,*)
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write(*,*)'-------------------------------------------------------------------------------'
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