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ppURPA

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This commit is contained in:
Pierre-Francois Loos 2021-12-13 14:28:05 +01:00
parent 1dfee1e9fa
commit 3d3806da64
2 changed files with 135 additions and 2 deletions
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4
input/methods
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@ -13,9 +13,9 @@
# G0F2* evGF2* qsGF2* G0F3 evGF3 # G0F2* evGF2* qsGF2* G0F3 evGF3
F F F F F F F F F F
# G0W0* evGW* qsGW* ufG0W0 ufGW # G0W0* evGW* qsGW* ufG0W0 ufGW
F F T F F F F F F F
# G0T0 evGT qsGT # G0T0 evGT qsGT
F F F T F F
# MCMP2 # MCMP2
F F
# * unrestricted version available # * unrestricted version available

133
src/RPA/ppURPA.f90 Normal file
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@ -0,0 +1,133 @@
subroutine ppURPA(TDA,doACFDT,spin_conserved,spin_flip,nBas,nC,nO,nV,nR,ENuc,EUHF,ERI_aaaa,ERI_aabb,ERI_bbbb,e)
! Perform unrestricted pp-RPA calculations
implicit none
include 'parameters.h'
! Input variables
logical,intent(in) :: TDA
logical,intent(in) :: doACFDT
logical,intent(in) :: spin_conserved
logical,intent(in) :: spin_flip
integer,intent(in) :: nBas
integer,intent(in) :: nC(nspin)
integer,intent(in) :: nO(nspin)
integer,intent(in) :: nV(nspin)
integer,intent(in) :: nR(nspin)
double precision,intent(in) :: ENuc
double precision,intent(in) :: EUHF
double precision,intent(in) :: e(nBas,nspin)
double precision,intent(in) :: ERI_aaaa(nBas,nBas,nBas,nBas)
double precision,intent(in) :: ERI_aabb(nBas,nBas,nBas,nBas)
double precision,intent(in) :: ERI_bbbb(nBas,nBas,nBas,nBas)
! Local variables
integer :: ispin
integer :: nS
integer :: nOOs,nOOt
integer :: nVVs,nVVt
double precision,allocatable :: Omega1s(:),Omega1t(:)
double precision,allocatable :: X1s(:,:),X1t(:,:)
double precision,allocatable :: Y1s(:,:),Y1t(:,:)
double precision,allocatable :: Omega2s(:),Omega2t(:)
double precision,allocatable :: X2s(:,:),X2t(:,:)
double precision,allocatable :: Y2s(:,:),Y2t(:,:)
double precision :: Ec_ppRPA(nspin)
double precision :: EcAC(nspin)
! Hello world
write(*,*)
write(*,*)'****************************************'
write(*,*)'| particle-particle URPA calculation |'
write(*,*)'****************************************'
write(*,*)
! Initialization
Ec_ppRPA(:) = 0d0
EcAC(:) = 0d0
! Useful quantities
! nS = nO*nV
! nOOs = nO*(nO+1)/2
! nVVs = nV*(nV+1)/2
! nOOt = nO*(nO-1)/2
! nVVt = nV*(nV-1)/2
! Memory allocation
! allocate(Omega1s(nVVs),X1s(nVVs,nVVs),Y1s(nOOs,nVVs), &
! Omega2s(nOOs),X2s(nVVs,nOOs),Y2s(nOOs,nOOs))
! allocate(Omega1t(nVVt),X1t(nVVt,nVVt),Y1t(nOOt,nVVt), &
! Omega2t(nOOt),X2t(nVVt,nOOt),Y2t(nOOt,nOOt))
! Spin-conserved manifold
if(spin_conserved) then
ispin = 1
! call linear_response_pp(ispin,TDA,nBas,nC,nO,nV,nR,nOOs,nVVs,1d0,e,ERI, &
! Omega1s,X1s,Y1s,Omega2s,X2s,Y2s,Ec_ppRPA(ispin))
! call print_excitation('pp-RPA (N+2)',5,nVVs,Omega1s)
! call print_excitation('pp-RPA (N-2)',5,nOOs,Omega2s)
endif
! Spin-flip manifold
if(spin_flip) then
ispin = 2
! call linear_response_pp(ispin,TDA,nBas,nC,nO,nV,nR,nOOt,nVVt,1d0,e,ERI, &
! Omega1t,X1t,Y1t,Omega2t,X2t,Y2t,Ec_ppRPA(ispin))
! call print_excitation('pp-RPA (N+2)',6,nVVt,Omega1t)
! call print_excitation('pp-RPA (N-2)',6,nOOt,Omega2t)
endif
write(*,*)
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A50,F20.10)') 'Tr@ppRPA correlation energy (spin-conserved) =',Ec_ppRPA(1)
write(*,'(2X,A50,F20.10)') 'Tr@ppRPA correlation energy (spin-flip) =',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 + EUHF + 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 ppURPA