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ppBSE@GF2@GHF
This commit is contained in:
Pierre-Francois Loos
parent
07a625d854
commit
c9a269cbb6
@ -1,5 +1,5 @@
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subroutine GG0F2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,linearize,eta,regularize, &
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nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,dipole_int,eHF)
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nBas,nC,nO,nV,nR,nS,ENuc,EGHF,ERI,dipole_int,eHF)
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! Perform a one-shot second-order Green function calculation
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@ -25,7 +25,7 @@ subroutine GG0F2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,linearize,eta,regularize,
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integer,intent(in) :: nR
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integer,intent(in) :: nS
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double precision,intent(in) :: ENuc
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double precision,intent(in) :: ERHF
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double precision,intent(in) :: EGHF
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double precision,intent(in) :: eHF(nBas)
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: dipole_int(nBas,nBas,ncart)
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@ -84,7 +84,7 @@ subroutine GG0F2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,linearize,eta,regularize,
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! Print results
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call GMP2(.false.,regularize,nBas,nC,nO,nV,nR,ERI,ENuc,EHF,eGF,Ec)
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call print_RG0F2(nBas,nO,eHF,SigC,eGF,Z,ENuc,ERHF,Ec)
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call print_RG0F2(nBas,nO,eHF,SigC,eGF,Z,ENuc,EGHF,Ec)
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! Perform BSE@GF2 calculation
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@ -103,18 +103,18 @@ subroutine GG0F2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,linearize,eta,regularize,
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! Perform ppBSE@GF2 calculation
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! if(doppBSE) then
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!
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! call GGF2_ppBSE(TDA,dBSE,dTDA,eta,nBas,nC,nO,nV,nR,ERI,dipole_int,eGF,EcBSE)
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if(doppBSE) then
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call GGF2_ppBSE(TDA,dBSE,dTDA,eta,nBas,nC,nO,nV,nR,ERI,dipole_int,eGF,EcBSE)
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! write(*,*)
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! write(*,*)'-------------------------------------------------------------------------------'
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! write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@GG0F2 correlation energy =',EcBSE,' au'
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! write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@GG0F2 total energy =',ENuc + ERHF + EcBSE,' au'
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! write(*,*)'-------------------------------------------------------------------------------'
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! write(*,*)
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write(*,*)
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@GG0F2 correlation energy =',EcBSE,' au'
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write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@GG0F2 total energy =',ENuc + EGHF + EcBSE,' au'
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)
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! end if
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end if
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! Testing zone
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90
src/GF/GGF2_ppBSE.f90
Normal file
90
src/GF/GGF2_ppBSE.f90
Normal file
@ -0,0 +1,90 @@
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subroutine GGF2_ppBSE(TDA,dBSE,dTDA,eta,nBas,nC,nO,nV,nR,ERI,dipole_int,eGF,EcBSE)
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! Compute the Bethe-Salpeter excitation energies at the pp level
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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) :: TDA
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logical,intent(in) :: dBSE
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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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double precision,intent(in) :: eGF(nBas)
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: dipole_int(nBas,nBas,ncart)
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! Local variables
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integer :: ispin
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integer :: nOO
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integer :: nVV
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double precision,allocatable :: Bpp(:,:)
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double precision,allocatable :: Cpp(:,:)
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double precision,allocatable :: Dpp(:,:)
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double precision,allocatable :: Om1(:)
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double precision,allocatable :: X1(:,:)
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double precision,allocatable :: Y1(:,:)
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double precision,allocatable :: Om2(:)
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double precision,allocatable :: X2(:,:)
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double precision,allocatable :: Y2(:,:)
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double precision,allocatable :: KB_sta(:,:)
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double precision,allocatable :: KC_sta(:,:)
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double precision,allocatable :: KD_sta(:,:)
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! Output variables
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double precision,intent(out) :: EcBSE
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ispin = 4
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EcBSE = 0d0
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nOO = nO*(nO-1)/2
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nVV = nV*(nV-1)/2
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allocate(Om1(nVV),X1(nVV,nVV),Y1(nOO,nVV), &
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Om2(nOO),X2(nVV,nOO),Y2(nOO,nOO), &
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Bpp(nVV,nOO),Cpp(nVV,nVV),Dpp(nOO,nOO), &
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KB_sta(nVV,nOO),KC_sta(nVV,nVV),KD_sta(nOO,nOO))
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! Compute BSE excitation energies
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if(.not.TDA) call RGF2_ppBSE_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,eGF,KB_sta)
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call RGF2_ppBSE_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nVV,1d0,ERI,eGF,KC_sta)
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call RGF2_ppBSE_static_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nOO,1d0,ERI,eGF,KD_sta)
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if(.not.TDA) call ppLR_B(ispin,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,Bpp)
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call ppLR_C(ispin,nBas,nC,nO,nV,nR,nVV,1d0,eGF,ERI,Cpp)
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call ppLR_D(ispin,nBas,nC,nO,nV,nR,nOO,1d0,eGF,ERI,Dpp)
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Bpp(:,:) = Bpp(:,:) + KB_sta(:,:)
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Cpp(:,:) = Cpp(:,:) + KC_sta(:,:)
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Dpp(:,:) = Dpp(:,:) + KD_sta(:,:)
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call ppLR(TDA,nOO,nVV,Bpp,Cpp,Dpp,Om1,X1,Y1,Om2,X2,Y2,EcBSE)
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call ppLR_transition_vectors(.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 RGF2_ppBSE_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nOO,nVV,eGF,ERI,dipole_int, &
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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 subroutine
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@ -116,4 +116,44 @@ subroutine RGF2_ppBSE_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nOO,nVV,lambda,
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end if
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! Second-order correlation kernel for the block B of the spinorbital manifold
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if(ispin == 4) then
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ab = 0
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do a=nO+1,nBas-nR
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do b=a+1,nBas-nR
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ab = ab + 1
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ij = 0
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do i=nC+1,nO
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do j=i+1,nO
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ij = ij + 1
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do k=nC+1,nO
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do c=nO+1,nBas-nR
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dem = eGF(k) - eGF(c)
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num = ERI(a,k,i,c)*ERI(b,c,j,k) - ERI(a,k,i,c)*ERI(b,c,k,j) &
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- ERI(a,k,c,i)*ERI(b,c,j,k) + ERI(a,k,c,i)*ERI(b,c,k,j)
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KB_sta(ab,ij) = KB_sta(ab,ij) + 2d0*num*dem/(dem**2 + eta**2)
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dem = eGF(k) - eGF(c)
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num = ERI(b,k,i,c)*ERI(a,c,j,k) - ERI(b,k,i,c)*ERI(a,c,k,j) &
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- ERI(b,k,c,i)*ERI(a,c,j,k) + ERI(b,k,c,i)*ERI(a,c,k,j)
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KB_sta(ab,ij) = KB_sta(ab,ij) - 2d0*num*dem/(dem**2 + eta**2)
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end do
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end do
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end do
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end do
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end do
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end do
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end if
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end subroutine
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@ -39,7 +39,8 @@ subroutine RGF2_ppBSE_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nVV,lambda,ERI,
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KC_sta(:,:) = 0d0
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eta2 = eta * eta
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allocate(Om_tmp(nO,nV))
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allocate(Om_tmp(nBas,nBas))
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Om_tmp(:,:) = 0d0
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! Compute the energy differences and denominator once and store them in a temporary array
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!$OMP PARALLEL DEFAULT(NONE) PRIVATE(m,e,dem) SHARED(nC,nO,nBas,nR, eta2, eGF, Om_tmp)
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@ -196,7 +197,46 @@ subroutine RGF2_ppBSE_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nVV,lambda,ERI,
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end if
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if(ispin == 4) then
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ab = 0
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do a=nO+1,nBas-nR
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do b=a+1,nBas-nR
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ab = ab + 1
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cd = 0
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do c=nO+1,nBas-nR
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do d=c+1,nBas-nR
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cd = cd + 1
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do m=nC+1,nO
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do e=nO+1,nBas-nR
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dem = eGF(m) - eGF(e)
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num = ERI(a,m,c,e)*ERI(b,e,d,m) - ERI(a,m,c,e)*ERI(b,e,m,d) &
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- ERI(a,m,e,c)*ERI(b,e,d,m) + ERI(a,m,e,c)*ERI(b,e,m,d)
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KC_sta(ab,cd) = KC_sta(ab,cd) + 2d0*num*dem/(dem**2 + eta**2)
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dem = eGF(m) - eGF(e)
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num = ERI(b,m,c,e)*ERI(a,e,d,m) - ERI(b,m,c,e)*ERI(a,e,m,d) &
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- ERI(b,m,e,c)*ERI(a,e,d,m) + ERI(b,m,e,c)*ERI(a,e,m,d)
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KC_sta(ab,cd) = KC_sta(ab,cd) - 2d0*num*dem/(dem**2 + eta**2)
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end do
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end do
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end do
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end do
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end do
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end do
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end if
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! Second-order correlation kernel for the block C of the spinorbital manifold
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! --- --- ---
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! Naive implementation
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! --- --- ---
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@ -116,4 +116,44 @@ subroutine RGF2_ppBSE_static_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nOO,lambda,ERI,
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end if
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! Second-order correlation kernel for the block D of the spinorbital manifold
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if(ispin == 4) then
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ij = 0
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do i=nC+1,nO
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do j=i+1,nO
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ij = ij + 1
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kl = 0
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do k=nC+1,nO
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do l=k+1,nO
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kl = kl + 1
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do m=nC+1,nO
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do e=nO+1,nBas-nR
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dem = - eGF(e) + eGF(m)
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num = ERI(i,e,k,m)*ERI(j,m,l,e) - ERI(i,e,k,m)*ERI(j,m,e,l) &
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- ERI(i,e,m,k)*ERI(j,m,l,e) + ERI(i,e,m,k)*ERI(j,m,e,l)
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KD_sta(ij,kl) = KD_sta(ij,kl) + 2d0*num*dem/(dem**2 + eta**2)
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dem = - eGF(e) + eGF(m)
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num = ERI(j,e,k,m)*ERI(i,m,l,e) - ERI(j,e,k,m)*ERI(i,m,e,l) &
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- ERI(j,e,m,k)*ERI(i,m,l,e) + ERI(j,e,m,k)*ERI(i,m,e,l)
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KD_sta(ij,kl) = KD_sta(ij,kl) - 2d0*num*dem/(dem**2 + eta**2)
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end do
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end do
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end do
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end do
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end do
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end do
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end if
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end subroutine
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