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https://github.com/pfloos/quack
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clean BSE2
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@ -11,11 +11,11 @@
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# RPA* RPAx* crRPA ppRPA
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F F F F
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# G0F2* evGF2* qsGF2* G0F3 evGF3
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F F F F F
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T F F F F
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# G0W0* evGW* qsGW* ufG0W0 ufGW
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T F F F F
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F F F F F
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# G0T0 evGT qsGT
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T F F
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F F F
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# MCMP2
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F
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# * unrestricted version available
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@ -1,4 +1,4 @@
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2
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H 0. 0. 0.
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H 0. 0. 0.5
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H 0. 0. 0.741
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@ -86,7 +86,7 @@ subroutine CISD(singlet_manifold,triplet_manifold,nBasin,nCin,nOin,nVin,nRin,ERI
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write(*,*) 'nH = ',nH
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write(*,*)
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maxH = min(nH,41)
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maxH = min(nH,51)
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! Memory allocation
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@ -59,9 +59,6 @@ subroutine BSE2(TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,
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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 matout(nS,nS,A_sta(:,:,ispin))
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call matout(nS,nS,B_sta(:,:,ispin))
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! Compute BSE2 excitation energies
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call linear_response_BSE(ispin,.false.,TDA,.true.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGF,ERI,-A_sta(:,:,ispin),-B_sta(:,:,ispin), &
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@ -105,7 +102,7 @@ subroutine BSE2(TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,
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! Compute BSE2 excitation energies
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call linear_response_BSE(ispin,.false.,TDA,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGF,ERI,-A_sta(:,:,ispin),-B_sta(:,:,ispin), &
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call linear_response_BSE(ispin,.false.,TDA,.true.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGF,ERI,-A_sta(:,:,ispin),-B_sta(:,:,ispin), &
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EcBSE(ispin),OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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call print_excitation('BSE2 ',ispin,nS,OmBSE(:,ispin))
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call print_transition_vectors(.false.,nBas,nC,nO,nV,nR,nS,dipole_int,OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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@ -71,7 +71,7 @@ subroutine Bethe_Salpeter_Tmatrix_so(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,Omega1,X1,Y
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! Compute BSE singlet excitation energies
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call linear_response_BSE(ispin,.false.,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGT,ERI,TA,TB, &
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call linear_response_BSE(ispin,.false.,.false.,.true.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGT,ERI,TA,TB, &
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EcBSE,OmBSE,XpY_BSE,XmY_BSE)
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call print_excitation('BSE@GT ',ispin,nS,OmBSE)
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@ -7,11 +7,11 @@ subroutine linear_response_BSE(ispin,dRPA,TDA,BSE,eta,nBas,nC,nO,nV,nR,nS,lambda
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! Input variables
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integer,intent(in) :: ispin
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logical,intent(in) :: dRPA
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logical,intent(in) :: TDA
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logical,intent(in) :: BSE
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double precision,intent(in) :: eta
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integer,intent(in) :: ispin
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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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@ -50,11 +50,6 @@ subroutine linear_response_BSE(ispin,dRPA,TDA,BSE,eta,nBas,nC,nO,nV,nR,nS,lambda
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call linear_response_A_matrix(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,e,ERI,A)
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! print*,'A'
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! call matout(nS,nS,A)
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! print*,'TA'
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! call matout(nS,nS,A_BSE)
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if(BSE) A(:,:) = A(:,:) - A_BSE(:,:)
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! Tamm-Dancoff approximation
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@ -71,11 +66,6 @@ subroutine linear_response_BSE(ispin,dRPA,TDA,BSE,eta,nBas,nC,nO,nV,nR,nS,lambda
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call linear_response_B_matrix(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,ERI,B)
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! print*,'B'
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! call matout(nS,nS,B)
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! print*,'TB'
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! call matout(nS,nS,B_BSE)
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if(BSE) B(:,:) = B(:,:) - B_BSE(:,:)
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! Build A + B and A - B matrices
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@ -90,10 +80,6 @@ subroutine linear_response_BSE(ispin,dRPA,TDA,BSE,eta,nBas,nC,nO,nV,nR,nS,lambda
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if(minval(Omega) < 0d0) &
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call print_warning('You may have instabilities in linear response: A-B is not positive definite!!')
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! do ia=1,nS
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! if(Omega(ia) < 0d0) Omega(ia) = 0d0
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! end do
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call ADAt(nS,AmB,1d0*sqrt(Omega),AmBSq)
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call ADAt(nS,AmB,1d0/sqrt(Omega),AmBIv)
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@ -103,10 +89,6 @@ subroutine linear_response_BSE(ispin,dRPA,TDA,BSE,eta,nBas,nC,nO,nV,nR,nS,lambda
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if(minval(Omega) < 0d0) &
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call print_warning('You may have instabilities in linear response: negative excitations!!')
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! do ia=1,nS
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! if(Omega(ia) < 0d0) Omega(ia) = 0d0
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! end do
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Omega = sqrt(Omega)
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@ -144,7 +144,7 @@ subroutine ACFDT_Tmatrix(exchange_kernel,doXBS,dRPA,TDA_T,TDA,BSE,singlet,triple
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end if
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call linear_response_BSE(ispin,.false.,TDA,eta,nBas,nC,nO,nV,nR,nS,lambda,eGT,ERI,TA,TB, &
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call linear_response_BSE(ispin,.false.,TDA,BSE,eta,nBas,nC,nO,nV,nR,nS,lambda,eGT,ERI,TA,TB, &
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EcAC(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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call ACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,ERI,XpY(:,:,ispin),XmY(:,:,ispin),Ec(iAC,ispin))
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@ -214,7 +214,7 @@ subroutine ACFDT_Tmatrix(exchange_kernel,doXBS,dRPA,TDA_T,TDA,BSE,singlet,triple
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end if
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call linear_response_BSE(ispin,.false.,TDA,eta,nBas,nC,nO,nV,nR,nS,lambda,eGT,ERI,TA,TB, &
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call linear_response_BSE(ispin,.false.,TDA,BSE,eta,nBas,nC,nO,nV,nR,nS,lambda,eGT,ERI,TA,TB, &
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EcAC(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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call ACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,ERI,XpY(:,:,ispin),XmY(:,:,ispin),Ec(iAC,ispin))
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