mirror of https://github.com/pfloos/quack
146 lines
4.6 KiB
Fortran
146 lines
4.6 KiB
Fortran
subroutine ppRPA(TDA,doACFDT,singlet,triplet,nBas,nC,nO,nV,nR,ENuc,ERHF,ERI,dipole_int,e)
|
|
|
|
! Perform pp-RPA calculation
|
|
|
|
implicit none
|
|
include 'parameters.h'
|
|
|
|
! Input variables
|
|
|
|
logical,intent(in) :: TDA
|
|
logical,intent(in) :: doACFDT
|
|
logical,intent(in) :: singlet
|
|
logical,intent(in) :: triplet
|
|
integer,intent(in) :: nBas
|
|
integer,intent(in) :: nC
|
|
integer,intent(in) :: nO
|
|
integer,intent(in) :: nV
|
|
integer,intent(in) :: nR
|
|
double precision,intent(in) :: ENuc
|
|
double precision,intent(in) :: ERHF
|
|
double precision,intent(in) :: e(nBas)
|
|
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
|
double precision,intent(in) :: dipole_int(nBas,nBas,ncart)
|
|
|
|
! Local variables
|
|
|
|
integer :: ispin
|
|
integer :: nS
|
|
integer :: nOO
|
|
integer :: nVV
|
|
double precision,allocatable :: Omega1(:)
|
|
double precision,allocatable :: X1(:,:)
|
|
double precision,allocatable :: Y1(:,:)
|
|
double precision,allocatable :: Omega2(:)
|
|
double precision,allocatable :: X2(:,:)
|
|
double precision,allocatable :: Y2(:,:)
|
|
|
|
double precision :: Ec_ppRPA(nspin)
|
|
double precision :: EcAC(nspin)
|
|
|
|
! Hello world
|
|
|
|
write(*,*)
|
|
write(*,*)'****************************************'
|
|
write(*,*)'| particle-particle RPA calculation |'
|
|
write(*,*)'****************************************'
|
|
write(*,*)
|
|
|
|
! Initialization
|
|
|
|
Ec_ppRPA(:) = 0d0
|
|
EcAC(:) = 0d0
|
|
|
|
! Useful quantities
|
|
|
|
nS = nO*nV
|
|
|
|
! Singlet manifold
|
|
|
|
if(singlet) then
|
|
|
|
write(*,*) '****************'
|
|
write(*,*) '*** Singlets ***'
|
|
write(*,*) '****************'
|
|
write(*,*)
|
|
|
|
ispin = 1
|
|
|
|
nOO = nO*(nO+1)/2
|
|
nVV = nV*(nV+1)/2
|
|
|
|
allocate(Omega1(nVV),X1(nVV,nVV),Y1(nOO,nVV),Omega2(nOO),X2(nVV,nOO),Y2(nOO,nOO))
|
|
|
|
call linear_response_pp(ispin,TDA,nBas,nC,nO,nV,nR,nOO,nVV,1d0,e,ERI, &
|
|
Omega1,X1,Y1,Omega2,X2,Y2,Ec_ppRPA(ispin))
|
|
|
|
call print_transition_vectors_pp(.true.,nBas,nC,nO,nV,nR,nOO,nVV,dipole_int,Omega1,X1,Y1,Omega2,X2,Y2)
|
|
|
|
! call print_excitation('pp-BSE (N+2)',ispin,nVV,Omega1)
|
|
! call print_excitation('pp-BSE (N-2)',ispin,nOO,Omega2)
|
|
|
|
deallocate(Omega1,X1,Y1,Omega2,X2,Y2)
|
|
|
|
endif
|
|
|
|
! Triplet manifold
|
|
|
|
if(triplet) then
|
|
|
|
write(*,*) '****************'
|
|
write(*,*) '*** Triplets ***'
|
|
write(*,*) '****************'
|
|
write(*,*)
|
|
|
|
ispin = 2
|
|
|
|
nOO = nO*(nO-1)/2
|
|
nVV = nV*(nV-1)/2
|
|
|
|
allocate(Omega1(nVV),X1(nVV,nVV),Y1(nOO,nVV),Omega2(nOO),X2(nVV,nOO),Y2(nOO,nOO))
|
|
|
|
call linear_response_pp(ispin,TDA,nBas,nC,nO,nV,nR,nOO,nVV,1d0,e,ERI, &
|
|
Omega1,X1,Y1,Omega2,X2,Y2,Ec_ppRPA(ispin))
|
|
|
|
call print_transition_vectors_pp(.false.,nBas,nC,nO,nV,nR,nOO,nVV,dipole_int,Omega1,X1,Y1,Omega2,X2,Y2)
|
|
|
|
! call print_excitation('pp-BSE (N+2)',ispin,nVV,Omega1)
|
|
! call print_excitation('pp-BSE (N-2)',ispin,nOO,Omega2)
|
|
|
|
deallocate(Omega1,X1,Y1,Omega2,X2,Y2)
|
|
|
|
endif
|
|
|
|
write(*,*)
|
|
write(*,*)'-------------------------------------------------------------------------------'
|
|
write(*,'(2X,A50,F20.10)') 'Tr@ppRPA correlation energy (singlet) =',Ec_ppRPA(1)
|
|
write(*,'(2X,A50,F20.10)') 'Tr@ppRPA correlation energy (triplet) =',3d0*Ec_ppRPA(2)
|
|
write(*,'(2X,A50,F20.10)') 'Tr@ppRPA correlation energy =',Ec_ppRPA(1) + 3d0*Ec_ppRPA(2)
|
|
write(*,'(2X,A50,F20.10)') 'Tr@ppRPA total energy =',ENuc + ERHF + Ec_ppRPA(1) + 3d0*Ec_ppRPA(2)
|
|
write(*,*)'-------------------------------------------------------------------------------'
|
|
write(*,*)
|
|
|
|
! Compute the correlation energy via the adiabatic connection
|
|
|
|
if(doACFDT) then
|
|
|
|
write(*,*) '---------------------------------------------------------'
|
|
write(*,*) 'Adiabatic connection version of pp-RPA correlation energy'
|
|
write(*,*) '---------------------------------------------------------'
|
|
write(*,*)
|
|
|
|
call ACFDT_pp(TDA,singlet,triplet,nBas,nC,nO,nV,nR,nS,ERI,e,EcAC)
|
|
|
|
write(*,*)
|
|
write(*,*)'-------------------------------------------------------------------------------'
|
|
write(*,'(2X,A50,F20.10,A3)') 'AC@ppRPA correlation energy (singlet) =',EcAC(1),' au'
|
|
write(*,'(2X,A50,F20.10,A3)') 'AC@ppRPA correlation energy (triplet) =',EcAC(2),' au'
|
|
write(*,'(2X,A50,F20.10,A3)') 'AC@ppRPA correlation energy =',EcAC(1) + EcAC(2),' au'
|
|
write(*,'(2X,A50,F20.10,A3)') 'AC@ppRPA total energy =',ENuc + ERHF + EcAC(1) + EcAC(2),' au'
|
|
write(*,*)'-------------------------------------------------------------------------------'
|
|
write(*,*)
|
|
|
|
end if
|
|
|
|
end subroutine ppRPA
|