mirror of https://github.com/pfloos/quack
119 lines
4.3 KiB
Fortran
119 lines
4.3 KiB
Fortran
subroutine GGW(dotest,doG0W0,doevGW,doqsGW,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,doppBSE, &
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TDA_W,TDA,dBSE,dTDA,linearize,eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nBas2,nC,nO,nV,nR,nS,EGHF,S,X,T,V,Hc, &
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ERI_AO,ERI,dipole_int_AO,dipole_int,PHF,cHF,eHF)
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! GW 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,intent(in) :: dotest
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logical,intent(in) :: doG0W0
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logical,intent(in) :: doevGW
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logical,intent(in) :: doqsGW
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integer,intent(in) :: maxSCF
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integer,intent(in) :: max_diis
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double precision,intent(in) :: thresh
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logical,intent(in) :: doACFDT
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logical,intent(in) :: exchange_kernel
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logical,intent(in) :: doXBS
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logical,intent(in) :: dophBSE
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logical,intent(in) :: dophBSE2
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logical,intent(in) :: TDA_W
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logical,intent(in) :: TDA
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logical,intent(in) :: dBSE
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logical,intent(in) :: dTDA
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logical,intent(in) :: doppBSE
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logical,intent(in) :: linearize
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double precision,intent(in) :: eta
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logical,intent(in) :: regularize
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integer,intent(in) :: nNuc
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double precision,intent(in) :: ZNuc(nNuc)
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double precision,intent(in) :: rNuc(nNuc,ncart)
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double precision,intent(in) :: ENuc
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integer,intent(in) :: nBas
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integer,intent(in) :: nBas2
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integer,intent(in) :: nC
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integer,intent(in) :: nO
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integer,intent(in) :: nV
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integer,intent(in) :: nR
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integer,intent(in) :: nS
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double precision,intent(in) :: EGHF
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double precision,intent(in) :: eHF(nBas2)
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double precision,intent(in) :: cHF(nBas2,nBas2)
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double precision,intent(in) :: PHF(nBas2,nBas2)
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double precision,intent(in) :: S(nBas2,nBas2)
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double precision,intent(in) :: T(nBas2,nBas2)
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double precision,intent(in) :: V(nBas2,nBas2)
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double precision,intent(in) :: Hc(nBas2,nBas2)
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double precision,intent(in) :: X(nBas2,nBas2)
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double precision,intent(in) :: ERI_AO(nBas2,nBas2,nBas2,nBas2)
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double precision,intent(in) :: ERI(nBas2,nBas2,nBas2,nBas2)
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double precision,intent(in) :: dipole_int_AO(nBas2,nBas2,ncart)
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double precision,intent(in) :: dipole_int(nBas2,nBas2,ncart)
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! Local variables
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double precision :: start_GW ,end_GW ,t_GW
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!------------------------------------------------------------------------
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! Perform G0W0 calculatiom
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!------------------------------------------------------------------------
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if(doG0W0) then
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call wall_time(start_GW)
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call GG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE, &
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linearize,eta,regularize,nBas2,nC,nO,nV,nR,nS,ENuc,EGHF,ERI,dipole_int,eHF)
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call wall_time(end_GW)
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t_GW = end_GW - start_GW
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for G0W0 = ',t_GW,' seconds'
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write(*,*)
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end if
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!------------------------------------------------------------------------
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! Perform evGW calculation
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!------------------------------------------------------------------------
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if(doevGW) then
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call wall_time(start_GW)
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call evGGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE, &
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linearize,eta,regularize,nBas2,nC,nO,nV,nR,nS,ENuc,EGHF,ERI,dipole_int,eHF)
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call wall_time(end_GW)
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t_GW = end_GW - start_GW
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for evGW = ',t_GW,' seconds'
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write(*,*)
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end if
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!------------------------------------------------------------------------
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! Perform qsGW calculation
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!------------------------------------------------------------------------
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if(doqsGW) then
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call wall_time(start_GW)
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call qsGGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE, &
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eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nBas2,nC,nO,nV,nR,nS,EGHF,S,X,T,V,Hc,ERI_AO,ERI, &
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dipole_int_AO,dipole_int,PHF,cHF,eHF)
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call wall_time(end_GW)
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t_GW = end_GW - start_GW
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for qsGW = ',t_GW,' seconds'
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write(*,*)
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end if
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end subroutine
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