mirror of
https://github.com/pfloos/quack
synced 2024-06-02 11:25:28 +02:00
132 lines
4.7 KiB
Fortran
132 lines
4.7 KiB
Fortran
subroutine RPA(dophRPA,dophRPAx,docrRPA,doppRPA,unrestricted, &
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TDA,doACFDT,exchange_kernel,singlet,triplet,spin_conserved,spin_flip, &
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nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI,ERI_aaaa,ERI_aabb,ERI_bbbb, &
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dipole_int,dipole_int_aa,dipole_int_bb,epsHF,cHF,S)
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! Random-phase approximation module
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implicit none
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include 'parameters.h'
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! Input variables
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logical :: dophRPA
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logical :: dophRPAx
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logical :: docrRPA
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logical :: doppRPA
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logical :: unrestricted
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logical,intent(in) :: TDA
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logical,intent(in) :: doACFDT
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logical,intent(in) :: exchange_kernel
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logical,intent(in) :: singlet
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logical,intent(in) :: triplet
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logical,intent(in) :: spin_conserved
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logical,intent(in) :: spin_flip
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integer,intent(in) :: nBas
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integer,intent(in) :: nC(nspin)
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integer,intent(in) :: nO(nspin)
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integer,intent(in) :: nV(nspin)
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integer,intent(in) :: nR(nspin)
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integer,intent(in) :: nS(nspin)
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double precision,intent(in) :: ENuc
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double precision,intent(in) :: EHF
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double precision,intent(in) :: epsHF(nBas,nspin)
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double precision,intent(in) :: cHF(nBas,nBas,nspin)
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double precision,intent(in) :: S(nBas,nBas)
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: ERI_aaaa(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: ERI_aabb(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: ERI_bbbb(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: dipole_int(nBas,nBas,ncart)
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double precision,intent(in) :: dipole_int_aa(nBas,nBas,ncart)
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double precision,intent(in) :: dipole_int_bb(nBas,nBas,ncart)
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! Local variables
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double precision :: start_RPA ,end_RPA ,t_RPA
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!------------------------------------------------------------------------
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! Compute (direct) RPA excitations
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!------------------------------------------------------------------------
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if(dophRPA) then
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call cpu_time(start_RPA)
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if(unrestricted) then
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call phURPA(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,nBas,nC,nO,nV,nR,nS,ENuc,EHF, &
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ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb,epsHF,cHF,S)
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else
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call phRPA(TDA,doACFDT,exchange_kernel,singlet,triplet,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI,dipole_int,epsHF)
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end if
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call cpu_time(end_RPA)
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t_RPA = end_RPA - start_RPA
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for RPA = ',t_RPA,' seconds'
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write(*,*)
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end if
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!------------------------------------------------------------------------
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! Compute RPAx (RPA with exchange) excitations
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!------------------------------------------------------------------------
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if(dophRPAx) then
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call cpu_time(start_RPA)
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if(unrestricted) then
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call phURPAx(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,nBas,nC,nO,nV,nR,nS,ENuc,EHF, &
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ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb,epsHF,cHF,S)
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else
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call phRPAx(TDA,doACFDT,exchange_kernel,singlet,triplet,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI,dipole_int,epsHF)
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end if
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call cpu_time(end_RPA)
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t_RPA = end_RPA - start_RPA
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for RPAx = ',t_RPA,' seconds'
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write(*,*)
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end if
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!------------------------------------------------------------------------
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! Compute crRPA excitations
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!------------------------------------------------------------------------
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if(docrRPA) then
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call cpu_time(start_RPA)
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if(unrestricted) then
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write(*,*) 'Unrestricted version of crRPA not yet implemented! Sorry.'
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else
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call crRPA(TDA,doACFDT,exchange_kernel,singlet,triplet,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI,dipole_int,epsHF)
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end if
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call cpu_time(end_RPA)
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t_RPA = end_RPA - start_RPA
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for pp-RPA = ',t_RPA,' seconds'
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write(*,*)
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end if
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!------------------------------------------------------------------------
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! Compute ppRPA excitations
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!------------------------------------------------------------------------
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if(doppRPA) then
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call cpu_time(start_RPA)
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if(unrestricted) then
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call ppURPA(TDA,doACFDT,spin_conserved,spin_flip,nBas,nC,nO,nV,nR,ENuc,EHF,ERI_aaaa,ERI_aabb,ERI_bbbb,epsHF)
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else
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call ppRPA(TDA,doACFDT,singlet,triplet,nBas,nC,nO,nV,nR,ENuc,EHF,ERI,dipole_int,epsHF)
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end if
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call cpu_time(end_RPA)
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t_RPA = end_RPA - start_RPA
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for pp-RPA = ',t_RPA,' seconds'
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write(*,*)
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end if
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end subroutine
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