mirror of
https://github.com/pfloos/quack
synced 2024-10-05 15:56:12 +02:00
114 lines
2.9 KiB
Fortran
114 lines
2.9 KiB
Fortran
subroutine soRPAx(TDA,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
|
|
|
|
! Perform random phase approximation calculation with exchange (aka TDHF) in the
|
|
! spinorbital basis
|
|
|
|
implicit none
|
|
include 'parameters.h'
|
|
include 'quadrature.h'
|
|
|
|
! Input variables
|
|
|
|
logical,intent(in) :: TDA
|
|
integer,intent(in) :: nBas
|
|
integer,intent(in) :: nC
|
|
integer,intent(in) :: nO
|
|
integer,intent(in) :: nV
|
|
integer,intent(in) :: nR
|
|
integer,intent(in) :: nS
|
|
double precision,intent(in) :: ENuc
|
|
double precision,intent(in) :: ERHF
|
|
double precision,intent(in) :: eHF(nBas)
|
|
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
|
|
|
! Local variables
|
|
|
|
integer :: ispin
|
|
double precision,allocatable :: Omega(:)
|
|
double precision,allocatable :: XpY(:,:)
|
|
double precision,allocatable :: XmY(:,:)
|
|
double precision,allocatable :: X(:,:)
|
|
double precision,allocatable :: Y(:,:)
|
|
double precision,allocatable :: Xinv(:,:)
|
|
double precision,allocatable :: t(:,:,:,:)
|
|
|
|
double precision :: EcRPAx
|
|
|
|
integer ::i,a,j,b,k,c,ia,jb,kc
|
|
|
|
! Hello world
|
|
|
|
write(*,*)
|
|
write(*,*)'***********************************************************'
|
|
write(*,*)'| Random phase approximation calculation with exchange |'
|
|
write(*,*)'***********************************************************'
|
|
write(*,*)
|
|
|
|
! TDA
|
|
|
|
if(TDA) then
|
|
write(*,*) 'Tamm-Dancoff approximation activated!'
|
|
write(*,*) ' => RPAx + TDA = CIS '
|
|
write(*,*)
|
|
end if
|
|
|
|
! Initialization
|
|
|
|
EcRPAx = 0d0
|
|
|
|
! Memory allocation
|
|
|
|
allocate(Omega(nS),XpY(nS,nS),XmY(nS,nS))
|
|
|
|
ispin = 3
|
|
|
|
call linear_response(ispin,.false.,TDA,0d0,nBas,nC,nO,nV,nR,nS,1d0,eHF,ERI,EcRPAx,Omega,XpY,XmY)
|
|
call print_excitation('soRPAx@HF ',ispin,nS,Omega)
|
|
|
|
EcRPAx = 0.5d0*EcRPAx
|
|
|
|
write(*,*)
|
|
write(*,*)'-------------------------------------------------------------------------------'
|
|
write(*,'(2X,A50,F20.10)') 'Tr@RPAx correlation energy =',EcRPAx
|
|
write(*,'(2X,A50,F20.10)') 'Tr@RPAx total energy =',ENuc + ERHF + EcRPAx
|
|
write(*,*)'-------------------------------------------------------------------------------'
|
|
write(*,*)
|
|
|
|
! allocate(X(nS,nS),Y(nS,nS),Xinv(nS,nS),t(nO,nO,nV,nV))
|
|
|
|
! X(:,:) = transpose(0.5d0*(XpY(:,:) + XmY(:,:)))
|
|
! Y(:,:) = transpose(0.5d0*(XpY(:,:) - XmY(:,:)))
|
|
|
|
! call matout(nS,nS,matmul(transpose(X),X)-matmul(transpose(Y),Y))
|
|
|
|
! call inverse_matrix(nS,X,Xinv)
|
|
|
|
! t = 0d0
|
|
! ia = 0
|
|
! do i=1,nO
|
|
! do a=1,nV
|
|
! ia = ia + 1
|
|
|
|
! jb = 0
|
|
! do j=1,nO
|
|
! do b=1,nV
|
|
! jb = jb + 1
|
|
|
|
! kc = 0
|
|
! do k=1,nO
|
|
! do c=1,nV
|
|
! kc = kc + 1
|
|
|
|
! t(i,j,a,b) = t(i,j,a,b) + Y(ia,kc)*Xinv(kc,jb)
|
|
|
|
! end do
|
|
! end do
|
|
! end do
|
|
! end do
|
|
! end do
|
|
! end do
|
|
|
|
! call matout(nO*nO,nV*nV,t)
|
|
|
|
end subroutine soRPAx
|