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clean BSE2

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This commit is contained in:
Pierre-Francois Loos 2022-02-01 11:42:31 +01:00
parent eca248d34d
commit a1e81ab7e5
7 changed files with 10 additions and 31 deletions
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6
input/methods
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@ -11,11 +11,11 @@
# RPA* RPAx* crRPA ppRPA # RPA* RPAx* crRPA ppRPA
F F F F F F F F
# G0F2* evGF2* qsGF2* G0F3 evGF3 # G0F2* evGF2* qsGF2* G0F3 evGF3
F F F F F
# G0W0* evGW* qsGW* ufG0W0 ufGW
T F F F F T F F F F
# G0W0* evGW* qsGW* ufG0W0 ufGW
F F F F F
# G0T0 evGT qsGT # G0T0 evGT qsGT
T F F F F F
# MCMP2 # MCMP2
F F
# * unrestricted version available # * unrestricted version available

2
mol/h2.xyz
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@ -1,4 +1,4 @@
2 2
H 0. 0. 0. H 0. 0. 0.
H 0. 0. 0.5 H 0. 0. 0.741

2
src/CI/CISD.f90
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@ -86,7 +86,7 @@ subroutine CISD(singlet_manifold,triplet_manifold,nBasin,nCin,nOin,nVin,nRin,ERI
write(*,*) 'nH = ',nH write(*,*) 'nH = ',nH
write(*,*) write(*,*)
maxH = min(nH,41) maxH = min(nH,51)
! Memory allocation ! Memory allocation

5
src/GF/BSE2.f90
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@ -59,9 +59,6 @@ subroutine BSE2(TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,
call BSE2_A_matrix_static(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,A_sta(:,:,ispin)) call BSE2_A_matrix_static(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,A_sta(:,:,ispin))
if(.not.TDA) call BSE2_B_matrix_static(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,B_sta(:,:,ispin)) if(.not.TDA) call BSE2_B_matrix_static(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,B_sta(:,:,ispin))
call matout(nS,nS,A_sta(:,:,ispin))
call matout(nS,nS,B_sta(:,:,ispin))
! Compute BSE2 excitation energies ! Compute BSE2 excitation energies
call linear_response_BSE(ispin,.false.,TDA,.true.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGF,ERI,-A_sta(:,:,ispin),-B_sta(:,:,ispin), & call linear_response_BSE(ispin,.false.,TDA,.true.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGF,ERI,-A_sta(:,:,ispin),-B_sta(:,:,ispin), &
@ -105,7 +102,7 @@ subroutine BSE2(TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,
! Compute BSE2 excitation energies ! Compute BSE2 excitation energies
call linear_response_BSE(ispin,.false.,TDA,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGF,ERI,-A_sta(:,:,ispin),-B_sta(:,:,ispin), & call linear_response_BSE(ispin,.false.,TDA,.true.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGF,ERI,-A_sta(:,:,ispin),-B_sta(:,:,ispin), &
EcBSE(ispin),OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin)) EcBSE(ispin),OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
call print_excitation('BSE2 ',ispin,nS,OmBSE(:,ispin)) call print_excitation('BSE2 ',ispin,nS,OmBSE(:,ispin))
call print_transition_vectors(.false.,nBas,nC,nO,nV,nR,nS,dipole_int,OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin)) call print_transition_vectors(.false.,nBas,nC,nO,nV,nR,nS,dipole_int,OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))

2
src/GT/Bethe_Salpeter_Tmatrix_so.f90
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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
! Compute BSE singlet excitation energies ! Compute BSE singlet excitation energies
call linear_response_BSE(ispin,.false.,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGT,ERI,TA,TB, & call linear_response_BSE(ispin,.false.,.false.,.true.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGT,ERI,TA,TB, &
EcBSE,OmBSE,XpY_BSE,XmY_BSE) EcBSE,OmBSE,XpY_BSE,XmY_BSE)
call print_excitation('BSE@GT ',ispin,nS,OmBSE) call print_excitation('BSE@GT ',ispin,nS,OmBSE)

20
src/LR/linear_response_BSE.f90
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@ -7,11 +7,11 @@ subroutine linear_response_BSE(ispin,dRPA,TDA,BSE,eta,nBas,nC,nO,nV,nR,nS,lambda
! Input variables ! Input variables
integer,intent(in) :: ispin
logical,intent(in) :: dRPA logical,intent(in) :: dRPA
logical,intent(in) :: TDA logical,intent(in) :: TDA
logical,intent(in) :: BSE logical,intent(in) :: BSE
double precision,intent(in) :: eta double precision,intent(in) :: eta
integer,intent(in) :: ispin
integer,intent(in) :: nBas integer,intent(in) :: nBas
integer,intent(in) :: nC integer,intent(in) :: nC
integer,intent(in) :: nO integer,intent(in) :: nO
@ -50,11 +50,6 @@ subroutine linear_response_BSE(ispin,dRPA,TDA,BSE,eta,nBas,nC,nO,nV,nR,nS,lambda
call linear_response_A_matrix(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,e,ERI,A) call linear_response_A_matrix(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,e,ERI,A)
! print*,'A'
! call matout(nS,nS,A)
! print*,'TA'
! call matout(nS,nS,A_BSE)
if(BSE) A(:,:) = A(:,:) - A_BSE(:,:) if(BSE) A(:,:) = A(:,:) - A_BSE(:,:)
! Tamm-Dancoff approximation ! Tamm-Dancoff approximation
@ -71,11 +66,6 @@ subroutine linear_response_BSE(ispin,dRPA,TDA,BSE,eta,nBas,nC,nO,nV,nR,nS,lambda
call linear_response_B_matrix(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,ERI,B) call linear_response_B_matrix(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,ERI,B)
! print*,'B'
! call matout(nS,nS,B)
! print*,'TB'
! call matout(nS,nS,B_BSE)
if(BSE) B(:,:) = B(:,:) - B_BSE(:,:) if(BSE) B(:,:) = B(:,:) - B_BSE(:,:)
! Build A + B and A - B matrices ! Build A + B and A - B matrices
@ -90,10 +80,6 @@ subroutine linear_response_BSE(ispin,dRPA,TDA,BSE,eta,nBas,nC,nO,nV,nR,nS,lambda
if(minval(Omega) < 0d0) & if(minval(Omega) < 0d0) &
call print_warning('You may have instabilities in linear response: A-B is not positive definite!!') call print_warning('You may have instabilities in linear response: A-B is not positive definite!!')
! do ia=1,nS
! if(Omega(ia) < 0d0) Omega(ia) = 0d0
! end do
call ADAt(nS,AmB,1d0*sqrt(Omega),AmBSq) call ADAt(nS,AmB,1d0*sqrt(Omega),AmBSq)
call ADAt(nS,AmB,1d0/sqrt(Omega),AmBIv) call ADAt(nS,AmB,1d0/sqrt(Omega),AmBIv)
@ -104,10 +90,6 @@ subroutine linear_response_BSE(ispin,dRPA,TDA,BSE,eta,nBas,nC,nO,nV,nR,nS,lambda
if(minval(Omega) < 0d0) & if(minval(Omega) < 0d0) &
call print_warning('You may have instabilities in linear response: negative excitations!!') call print_warning('You may have instabilities in linear response: negative excitations!!')
! do ia=1,nS
! if(Omega(ia) < 0d0) Omega(ia) = 0d0
! end do
Omega = sqrt(Omega) Omega = sqrt(Omega)
XpY = matmul(transpose(Z),AmBSq) XpY = matmul(transpose(Z),AmBSq)

4
src/RPA/ACFDT_Tmatrix.f90
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@ -144,7 +144,7 @@ subroutine ACFDT_Tmatrix(exchange_kernel,doXBS,dRPA,TDA_T,TDA,BSE,singlet,triple
end if end if
call linear_response_BSE(ispin,.false.,TDA,eta,nBas,nC,nO,nV,nR,nS,lambda,eGT,ERI,TA,TB, & call linear_response_BSE(ispin,.false.,TDA,BSE,eta,nBas,nC,nO,nV,nR,nS,lambda,eGT,ERI,TA,TB, &
EcAC(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin)) EcAC(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
call ACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,ERI,XpY(:,:,ispin),XmY(:,:,ispin),Ec(iAC,ispin)) call ACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,ERI,XpY(:,:,ispin),XmY(:,:,ispin),Ec(iAC,ispin))
@ -214,7 +214,7 @@ subroutine ACFDT_Tmatrix(exchange_kernel,doXBS,dRPA,TDA_T,TDA,BSE,singlet,triple
end if end if
call linear_response_BSE(ispin,.false.,TDA,eta,nBas,nC,nO,nV,nR,nS,lambda,eGT,ERI,TA,TB, & call linear_response_BSE(ispin,.false.,TDA,BSE,eta,nBas,nC,nO,nV,nR,nS,lambda,eGT,ERI,TA,TB, &
EcAC(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin)) EcAC(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
call ACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,ERI,XpY(:,:,ispin),XmY(:,:,ispin),Ec(iAC,ispin)) call ACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,ERI,XpY(:,:,ispin),XmY(:,:,ispin),Ec(iAC,ispin))