mirror of
https://github.com/pfloos/quack
synced 2025-01-05 19:08:46 +01:00
200 lines
6.7 KiB
Fortran
200 lines
6.7 KiB
Fortran
subroutine RGW(dotest,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,maxSCF,thresh,max_diis,doACFDT, &
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exchange_kernel,doXBS,dophBSE,dophBSE2,doppBSE,TDA_W,TDA,dBSE,dTDA,singlet,triplet, &
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linearize,eta,doSRG,nNuc,ZNuc,rNuc,ENuc,nBas,nOrb,nC,nO,nV,nR,nS,ERHF, &
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S,X,T,V,Hc,ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF)
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! Restricted 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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logical,intent(in) :: doufG0W0
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logical,intent(in) :: doufGW
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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) :: singlet
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logical,intent(in) :: triplet
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logical,intent(in) :: linearize
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double precision,intent(in) :: eta
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logical,intent(in) :: doSRG
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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) :: nOrb
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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) :: ERHF
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double precision,intent(in) :: eHF(nOrb)
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double precision,intent(in) :: cHF(nBas,nOrb)
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double precision,intent(in) :: PHF(nBas,nBas)
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double precision,intent(in) :: S(nBas,nBas)
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double precision,intent(in) :: T(nBas,nBas)
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double precision,intent(in) :: V(nBas,nBas)
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double precision,intent(in) :: Hc(nBas,nBas)
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double precision,intent(in) :: X(nBas,nOrb)
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double precision,intent(in) :: ERI_AO(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: ERI_MO(nOrb,nOrb,nOrb,nOrb)
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double precision,intent(in) :: dipole_int_AO(nBas,nBas,ncart)
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double precision,intent(in) :: dipole_int_MO(nOrb,nOrb,ncart)
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! Local variables
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double precision :: start_GW ,end_GW ,t_GW
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logical :: doccG0W0,doccGW
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!------------------------------------------------------------------------
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! Perform G0W0 calculation
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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 RG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE,singlet,triplet, &
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linearize,eta,doSRG,nBas,nOrb,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,dipole_int_MO,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 wall 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 evRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE, &
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singlet,triplet,linearize,eta,doSRG,nBas,nOrb,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,dipole_int_MO,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 wall 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 qsRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2, &
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TDA_W,TDA,dBSE,dTDA,doppBSE,singlet,triplet,eta,doSRG,nNuc,ZNuc,rNuc, &
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ENuc,nBas,nOrb,nC,nO,nV,nR,nS,ERHF,S,X,T,V,Hc,ERI_AO,ERI_MO, &
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dipole_int_AO,dipole_int_MO,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 wall time for qsGW = ',t_GW,' seconds'
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write(*,*)
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end if
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!------------------------------------------------------------------------
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! Perform ufG0W0 calculation
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!------------------------------------------------------------------------
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if(doufG0W0) then
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call wall_time(start_GW)
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! TODO
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call ufRG0W0(dotest,TDA_W,nBas,nOrb,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF)
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! call eomRG0W0(dotest,nBas,nOrb,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,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 wall time for ufG0W0 = ',t_GW,' seconds'
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write(*,*)
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end if
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!------------------------------------------------------------------------
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! Perform ufGW calculation
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!------------------------------------------------------------------------
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if(doufGW) then
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call wall_time(start_GW)
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! TODO
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call ufRGW(dotest,TDA_W,nBas,nOrb,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,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 wall time for ufGW = ',t_GW,' seconds'
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write(*,*)
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end if
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!------------------------------------------------------------------------
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! Perform CC-based G0W0 calculation
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!------------------------------------------------------------------------
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doccG0W0 = .false.
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if(doccG0W0) then
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call wall_time(start_GW)
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call ccRG0W0(maxSCF,thresh,max_diis,nBas,nOrb,nC,nO,nV,nR,nS,ERI_MO,ENuc,ERHF,eHF)
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! call ccRG0W0_TDA(maxSCF,thresh,max_diis,nBas,nOrb,nC,nO,nV,nR,ERI_MO,ENuc,ERHF,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 wall time for ufGW = ',t_GW,' seconds'
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write(*,*)
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end if
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!------------------------------------------------------------------------
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! Perform CC-based GW calculation
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!------------------------------------------------------------------------
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doccGW = .false.
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if(doccGW) then
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call wall_time(start_GW)
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call ccRGW(maxSCF,thresh,nBas,nOrb,nC,nO,nV,nR,ERI_MO,ENuc,ERHF,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 wall time for ccGW = ',t_GW,' seconds'
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write(*,*)
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end if
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end subroutine
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