mirror of
https://github.com/pfloos/quack
synced 2024-07-26 12:47:35 +02:00
83 lines
2.5 KiB
Fortran
83 lines
2.5 KiB
Fortran
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subroutine GRPA(dophRPA,dophRPAx,doppRPA,TDA,doACFDT,exchange_kernel,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI,dipole_int,epsHF)
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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 :: doppRPA
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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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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)
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: dipole_int(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 wall_time(start_RPA)
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call phGRPA(TDA,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI,dipole_int,epsHF)
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call wall_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 wall_time(start_RPA)
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call phGRPAx(TDA,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI,dipole_int,epsHF)
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call wall_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 ppRPA excitations
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!------------------------------------------------------------------------
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if(doppRPA) then
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call wall_time(start_RPA)
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! call ppGRPA(TDA,doACFDT,nBas,nC,nO,nV,nR,ENuc,EHF,ERI,epsHF)
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call wall_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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