mirror of
https://github.com/pfloos/quack
synced 2024-12-23 04:43:42 +01:00
code done in BSE@GT
This commit is contained in:
parent
feb1a1bb40
commit
eda79e42ec
107
src/LR/linear_response_Tmatrix.f90
Normal file
107
src/LR/linear_response_Tmatrix.f90
Normal file
@ -0,0 +1,107 @@
|
||||
subroutine linear_response_Tmatrix(ispin,dRPA,TDA,eta,nBas,nC,nO,nV,nR,nS,lambda,e,ERI,A_BSE,B_BSE,EcRPA,Omega,XpY,XmY)
|
||||
|
||||
! Compute linear response
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
logical,intent(in) :: dRPA,TDA
|
||||
double precision,intent(in) :: eta
|
||||
integer,intent(in) :: ispin,nBas,nC,nO,nV,nR,nS
|
||||
double precision,intent(in) :: lambda
|
||||
double precision,intent(in) :: e(nBas)
|
||||
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||||
|
||||
! Local variables
|
||||
|
||||
double precision :: trace_matrix
|
||||
double precision,allocatable :: A(:,:)
|
||||
double precision,allocatable :: B(:,:)
|
||||
double precision,allocatable :: A_BSE(:,:)
|
||||
double precision,allocatable :: B_BSE(:,:)
|
||||
double precision,allocatable :: ApB(:,:)
|
||||
double precision,allocatable :: AmB(:,:)
|
||||
double precision,allocatable :: AmBSq(:,:)
|
||||
double precision,allocatable :: AmBIv(:,:)
|
||||
double precision,allocatable :: Z(:,:)
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: EcRPA
|
||||
double precision,intent(out) :: Omega(nS)
|
||||
double precision,intent(out) :: XpY(nS,nS)
|
||||
double precision,intent(out) :: XmY(nS,nS)
|
||||
|
||||
! Memory allocation
|
||||
|
||||
allocate(A(nS,nS),B(nS,nS),ApB(nS,nS),AmB(nS,nS),AmBSq(nS,nS),AmBIv(nS,nS),Z(nS,nS))
|
||||
|
||||
! Build A and B matrices
|
||||
|
||||
call linear_response_A_matrix(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,e,ERI,A)
|
||||
|
||||
A(:,:) = A(:,:) + A_BSE(:,:)
|
||||
|
||||
! Tamm-Dancoff approximation
|
||||
|
||||
if(TDA) then
|
||||
|
||||
B(:,:) = 0d0
|
||||
XpY(:,:) = A(:,:)
|
||||
call diagonalize_matrix(nS,XpY,Omega)
|
||||
XpY(:,:) = transpose(XpY(:,:))
|
||||
XmY(:,:) = XpY(:,:)
|
||||
|
||||
else
|
||||
|
||||
call linear_response_B_matrix(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,ERI,B)
|
||||
|
||||
B(:,:) = B(:,:) + B_BSE(:,:)
|
||||
|
||||
! Build A + B and A - B matrices
|
||||
|
||||
ApB = A + B
|
||||
AmB = A - B
|
||||
|
||||
! Diagonalize linear response matrix
|
||||
|
||||
call diagonalize_matrix(nS,AmB,Omega)
|
||||
|
||||
if(minval(Omega) < 0d0) &
|
||||
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),AmBIv)
|
||||
|
||||
Z = matmul(AmBSq,matmul(ApB,AmBSq))
|
||||
|
||||
call diagonalize_matrix(nS,Z,Omega)
|
||||
|
||||
if(minval(Omega) < 0d0) &
|
||||
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)
|
||||
|
||||
XpY = matmul(transpose(Z),AmBSq)
|
||||
call DA(nS,1d0/sqrt(Omega),XpY)
|
||||
|
||||
XmY = matmul(transpose(Z),AmBIv)
|
||||
call DA(nS,1d0*sqrt(Omega),XmY)
|
||||
|
||||
end if
|
||||
|
||||
! Compute the RPA correlation energy
|
||||
|
||||
EcRPA = 0.5d0*(sum(Omega) - trace_matrix(nS,A))
|
||||
|
||||
end subroutine linear_response_Tmatrix
|
||||
@ -55,6 +55,14 @@ subroutine Bethe_Salpeter_Tmatrix(TDA_T,TDA,singlet,triplet,eta,nBas,nC,nO,nV,nR
|
||||
|
||||
double precision,intent(out) :: EcBSE(nspin)
|
||||
|
||||
! Dimensions of the pp-RPA linear reponse matrices
|
||||
|
||||
nOOs = nO*nO
|
||||
nVVs = nV*nV
|
||||
|
||||
nOOt = nO*(nO - 1)/2
|
||||
nVVt = nV*(nV - 1)/2
|
||||
|
||||
! Memory allocation
|
||||
|
||||
allocate(Omega1s(nVVs),X1s(nVVs,nVVs),Y1s(nOOs,nVVs), &
|
||||
@ -66,14 +74,6 @@ subroutine Bethe_Salpeter_Tmatrix(TDA_T,TDA,singlet,triplet,eta,nBas,nC,nO,nV,nR
|
||||
|
||||
allocate(TA(nS,nS),TB(nS,nS),OmBSE(nS,nspin),XpY_BSE(nS,nS,nspin),XmY_BSE(nS,nS,nspin))
|
||||
|
||||
! Dimensions of the pp-RPA linear reponse matrices
|
||||
|
||||
nOOs = nO*nO
|
||||
nVVs = nV*nV
|
||||
|
||||
nOOt = nO*(nO - 1)/2
|
||||
nVVt = nV*(nV - 1)/2
|
||||
|
||||
! Initialize T matrix
|
||||
|
||||
TA(:,:) = 0d0
|
||||
@ -126,8 +126,8 @@ subroutine Bethe_Salpeter_Tmatrix(TDA_T,TDA,singlet,triplet,eta,nBas,nC,nO,nV,nR
|
||||
|
||||
! Compute BSE singlet excitation energies
|
||||
|
||||
call linear_response(ispin,.true.,TDA,.true.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGT,ERI,OmRPA, &
|
||||
rho_RPA,EcBSE(ispin),OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin))
|
||||
call linear_response_Tmatrix(ispin,.true.,TDA,.true.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGT,ERI,TA,TB, &
|
||||
EcBSE(ispin),OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin))
|
||||
call print_excitation('BSE@GT ',ispin,nS,OmBSE(:,ispin))
|
||||
call print_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,dipole_int, &
|
||||
OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin))
|
||||
@ -145,8 +145,8 @@ subroutine Bethe_Salpeter_Tmatrix(TDA_T,TDA,singlet,triplet,eta,nBas,nC,nO,nV,nR
|
||||
|
||||
! Compute BSE triplet excitation energies
|
||||
|
||||
call linear_response(ispin,.true.,TDA,.true.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGT,ERI,OmRPA, &
|
||||
rho_RPA,EcBSE(ispin),OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin))
|
||||
call linear_response_Tmatrix(ispin,.true.,TDA,.true.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGT,ERI,TA,TB, &
|
||||
EcBSE(ispin),OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin))
|
||||
call print_excitation('BSE@GT ',ispin,nS,OmBSE(:,ispin))
|
||||
call print_transition_vectors(.false.,nBas,nC,nO,nV,nR,nS,dipole_int, &
|
||||
OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin))
|
||||
|
||||
Loading…
Reference in New Issue
Block a user