mirror of
https://github.com/pfloos/quack
synced 2024-06-25 22:52:18 +02:00
78 lines
1.9 KiB
Fortran
78 lines
1.9 KiB
Fortran
subroutine SPTDHF(singlet_manifold,triplet_manifold,nBas,nC,nO,nV,nR,nS,ERI,e)
|
|
|
|
! Perform random phase approximation calculation
|
|
|
|
implicit none
|
|
include 'parameters.h'
|
|
|
|
! Input variables
|
|
|
|
logical,intent(in) :: singlet_manifold,triplet_manifold
|
|
integer,intent(in) :: nBas,nC,nO,nV,nR,nS
|
|
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas),e(nBas)
|
|
|
|
! Local variables
|
|
|
|
logical :: dRPA,TDA,BSE
|
|
integer :: ispin
|
|
double precision,allocatable :: Omega(:,:),XpY(:,:,:)
|
|
|
|
double precision :: rho
|
|
double precision :: EcRPA
|
|
|
|
! Hello world
|
|
|
|
write(*,*)
|
|
write(*,*)'************************************************'
|
|
write(*,*)'| Time-dependent Hartree-Fock calculation |'
|
|
write(*,*)'************************************************'
|
|
write(*,*)
|
|
|
|
! Switch on exchange for TDHF
|
|
|
|
dRPA = .false.
|
|
|
|
! Switch off Tamm-Dancoff approximation for TDHF
|
|
|
|
TDA = .false.
|
|
|
|
! Switch off Bethe-Salpeter equation for TDHF
|
|
|
|
BSE = .false.
|
|
|
|
! Memory allocation
|
|
|
|
allocate(Omega(nS,nspin),XpY(nS,nS,nspin))
|
|
|
|
! Singlet manifold
|
|
|
|
if(singlet_manifold) then
|
|
|
|
ispin = 1
|
|
|
|
call SP_linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,e,ERI, &
|
|
rho,EcRPA,Omega(:,ispin),XpY(:,:,ispin))
|
|
call print_excitation('TDHF ',ispin,nS,Omega(:,ispin))
|
|
|
|
endif
|
|
|
|
write(*,*)'-------------------------------------------------------------------------------'
|
|
write(*,'(2X,A27,F15.6)') 'RPA correlation energy =',EcRPA
|
|
write(*,*)'-------------------------------------------------------------------------------'
|
|
write(*,*)
|
|
|
|
|
|
! Triplet manifold
|
|
|
|
if(triplet_manifold) then
|
|
|
|
ispin = 2
|
|
|
|
call SP_linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,e,ERI, &
|
|
rho,EcRPA,Omega(:,ispin),XpY(:,:,ispin))
|
|
call print_excitation('TDHF ',ispin,nS,Omega(:,ispin))
|
|
|
|
endif
|
|
|
|
end subroutine SPTDHF
|