mirror of
https://github.com/pfloos/quack
synced 2025-01-08 04:15:56 +01:00
74 lines
1.8 KiB
Fortran
74 lines
1.8 KiB
Fortran
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subroutine RGWC(dotest,nBas,eGW,Z)
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! Perform GW+C calculation
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implicit none
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include 'parameters.h'
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! Input variables
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logical,intent(in) :: dotest
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integer,intent(in) :: nBas
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double precision,intent(in) :: eGW(nBas)
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double precision,intent(in) :: Z(nBas)
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! Local variables
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integer :: p
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double precision,allocatable :: eGWC(:)
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double precision,allocatable :: ZC(:)
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! Output variables
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! Hello world
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write(*,*)
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write(*,*)'*******************************'
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write(*,*)'* Restricted GW+C Calculation *'
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write(*,*)'*******************************'
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write(*,*)
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! Memory allocation
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allocate(eGWC(nBas),ZC(nBas))
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! GW+C weights
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ZC(:) = exp(1d0 - 1d0/Z(:))
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! GW+C quasiparticles
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eGWC(:) = eGW(:)
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! Dump results
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)' GW+C calculation '
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,'(1X,A1,1X,A3,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X)') &
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'|','#','|','e_GW (eV)','|','e_GW+C (eV)','|','Z','|','ZC','|'
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write(*,*)'-------------------------------------------------------------------------------'
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do p=1,nBas
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write(*,'(1X,A1,1X,I3,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X)') &
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'|',p,'|',eGW(p)*HaToeV,'|',eGWC(p)*HaToeV,'|',Z(p),'|',ZC(p),'|'
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end do
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)
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! Testing zone
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! if(dotest) then
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! call dump_test_value('R','G0W0 correlation energy',EcRPA)
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! call dump_test_value('R','G0W0 HOMO energy',eGW(nO))
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! call dump_test_value('R','G0W0 LUMO energy',eGW(nO+1))
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! end if
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end subroutine
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