mirror of
https://github.com/pfloos/quack
synced 2024-11-07 22:53:59 +01:00
131 lines
4.4 KiB
Fortran
131 lines
4.4 KiB
Fortran
subroutine crRPA(TDA,doACFDT,exchange_kernel,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF, &
|
|
ERI,dipole_int,eHF)
|
|
|
|
! Crossed-ring channel of the random phase approximation
|
|
|
|
implicit none
|
|
include 'parameters.h'
|
|
include 'quadrature.h'
|
|
|
|
! Input variables
|
|
|
|
logical,intent(in) :: TDA
|
|
logical,intent(in) :: doACFDT
|
|
logical,intent(in) :: exchange_kernel
|
|
logical,intent(in) :: singlet
|
|
double precision,intent(in) :: eta
|
|
logical,intent(in) :: triplet
|
|
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)
|
|
double precision,intent(in) :: dipole_int(nBas,nBas,ncart)
|
|
|
|
! Local variables
|
|
|
|
integer :: ispin
|
|
double precision,allocatable :: Omega(:,:)
|
|
double precision,allocatable :: XpY(:,:,:)
|
|
double precision,allocatable :: XmY(:,:,:)
|
|
|
|
double precision :: rho
|
|
double precision :: EcRPAx(nspin)
|
|
double precision :: EcAC(nspin)
|
|
|
|
! Hello world
|
|
|
|
write(*,*)
|
|
write(*,*)'***********************************************************'
|
|
write(*,*)'| Random phase approximation calculation: cr channel |'
|
|
write(*,*)'***********************************************************'
|
|
write(*,*)
|
|
|
|
! TDA
|
|
|
|
if(TDA) then
|
|
write(*,*) 'Tamm-Dancoff approximation activated!'
|
|
write(*,*)
|
|
end if
|
|
|
|
! Initialization
|
|
|
|
EcRPAx(:) = 0d0
|
|
EcAC(:) = 0d0
|
|
|
|
! Memory allocation
|
|
|
|
allocate(Omega(nS,nspin),XpY(nS,nS,nspin),XmY(nS,nS,nspin))
|
|
|
|
! Singlet manifold
|
|
|
|
if(singlet) then
|
|
|
|
ispin = 1
|
|
|
|
call linear_response(ispin,.false.,TDA,.false.,eta,nBas,nC,nO,nV,nR,nS,-1d0,eHF,ERI,Omega(:,ispin),rho, &
|
|
EcRPAx(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
|
|
call print_excitation('crRPA@HF ',ispin,nS,Omega(:,ispin))
|
|
call print_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,dipole_int,Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
|
|
|
|
endif
|
|
|
|
! Triplet manifold
|
|
|
|
if(triplet) then
|
|
|
|
ispin = 2
|
|
|
|
call linear_response(ispin,.false.,TDA,.false.,eta,nBas,nC,nO,nV,nR,nS,-1d0,eHF,ERI,Omega(:,ispin),rho, &
|
|
EcRPAx(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
|
|
call print_excitation('crRPA@HF ',ispin,nS,Omega(:,ispin))
|
|
call print_transition_vectors(.false.,nBas,nC,nO,nV,nR,nS,dipole_int,Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
|
|
|
|
endif
|
|
|
|
! if(exchange_kernel) then
|
|
|
|
EcRPAx(1) = 0.5d0*EcRPAx(1)
|
|
EcRPAx(2) = 1.5d0*EcRPAx(2)
|
|
|
|
! end if
|
|
|
|
write(*,*)
|
|
write(*,*)'-------------------------------------------------------------------------------'
|
|
write(*,'(2X,A50,F20.10)') 'Tr@crRPA correlation energy (singlet) =',EcRPAx(1)
|
|
write(*,'(2X,A50,F20.10)') 'Tr@crRPA correlation energy (triplet) =',EcRPAx(2)
|
|
write(*,'(2X,A50,F20.10)') 'Tr@crRPA correlation energy =',EcRPAx(1) + EcRPAx(2)
|
|
write(*,'(2X,A50,F20.10)') 'Tr@crRPA total energy =',ENuc + ERHF + EcRPAx(1) + EcRPAx(2)
|
|
write(*,*)'-------------------------------------------------------------------------------'
|
|
write(*,*)
|
|
|
|
! Compute the correlation energy via the adiabatic connection
|
|
|
|
if(doACFDT) then
|
|
|
|
write(*,*) '-------------------------------------------------------'
|
|
write(*,*) 'Adiabatic connection version of crRPA correlation energy'
|
|
write(*,*) '-------------------------------------------------------'
|
|
write(*,*)
|
|
|
|
call ACFDT_cr(exchange_kernel,.false.,.false.,.false.,TDA,.false.,singlet,triplet,eta, &
|
|
nBas,nC,nO,nV,nR,nS,ERI,eHF,eHF,EcAC)
|
|
|
|
write(*,*)
|
|
write(*,*)'-------------------------------------------------------------------------------'
|
|
write(*,'(2X,A50,F20.10)') 'AC@crRPA correlation energy (singlet) =',EcAC(1)
|
|
write(*,'(2X,A50,F20.10)') 'AC@crRPA correlation energy (triplet) =',EcAC(2)
|
|
write(*,'(2X,A50,F20.10)') 'AC@crRPA correlation energy =',EcAC(1) + EcAC(2)
|
|
write(*,'(2X,A50,F20.10)') 'AC@crRPA total energy =',ENuc + ERHF + EcAC(1) + EcAC(2)
|
|
write(*,*)'-------------------------------------------------------------------------------'
|
|
write(*,*)
|
|
|
|
end if
|
|
|
|
end subroutine crRPA
|