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https://github.com/pfloos/quack
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GT and GW modules
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221
src/GT/GT.f90
Normal file
221
src/GT/GT.f90
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subroutine GT(doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh,unrestricted,maxSCF,thresh,max_diis,doACFDT, &
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exchange_kernel,doXBS,dophBSE,dophBSE2,doppBSE,TDA_T,TDA,dBSE,dTDA,singlet,triplet,spin_conserved,spin_flip, &
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linearize,eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc, &
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ERI_AO,ERI,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_AO,dipole_int,dipole_int_aa,dipole_int_bb, &
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PHF,cHF,epsHF)
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! T-matrix 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 :: doG0T0pp
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logical :: doevGTpp
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logical :: doqsGTpp
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logical :: doG0T0eh
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logical :: doevGTeh
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logical :: doqsGTeh
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logical :: unrestricted
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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_T
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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) :: spin_conserved
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logical,intent(in) :: spin_flip
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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) :: 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) :: 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) :: PHF(nBas,nBas,nspin)
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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,nBas)
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double precision,intent(in) :: ERI_AO(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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double precision,intent(inout):: ERI_aaaa(nBas,nBas,nBas,nBas)
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double precision,intent(inout):: ERI_aabb(nBas,nBas,nBas,nBas)
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double precision,intent(inout):: ERI_bbbb(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: dipole_int_AO(nBas,nBas,ncart)
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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_GT ,end_GT ,t_GT
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!------------------------------------------------------------------------
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! Perform G0T0pp calculatiom
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!------------------------------------------------------------------------
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if(doG0T0pp) then
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call wall_time(start_GT)
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if(unrestricted) then
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call UG0T0pp(doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA, &
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spin_conserved,spin_flip,linearize,eta,regularize,nBas,nC,nO,nV, &
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nR,nS,ENuc,EHF,ERI_AO,ERI_aaaa,ERI_aabb,ERI_bbbb, &
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dipole_int_aa,dipole_int_bb,PHF,cHF,epsHF)
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else
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call G0T0pp(doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,doppBSE,singlet,triplet, &
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linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_AO,ERI,dipole_int,PHF,cHF,epsHF)
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end if
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call wall_time(end_GT)
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t_GT = end_GT - start_GT
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for G0T0 = ',t_GT,' seconds'
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write(*,*)
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end if
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!------------------------------------------------------------------------
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! Perform evGTpp calculatiom
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!------------------------------------------------------------------------
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if(doevGTpp) then
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call wall_time(start_GT)
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if(unrestricted) then
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call evUGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
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dophBSE,TDA_T,TDA,dBSE,dTDA,spin_conserved,spin_flip,&
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eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_AO, &
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ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa, &
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dipole_int_bb,PHF,cHF,epsHF)
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else
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call evGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
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dophBSE,TDA_T,TDA,dBSE,dTDA,singlet,triplet,eta,regularize, &
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nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_AO,ERI,dipole_int, &
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PHF,cHF,epsHF)
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end if
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call wall_time(end_GT)
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t_GT = end_GT - start_GT
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for evGT = ',t_GT,' seconds'
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write(*,*)
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end if
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!------------------------------------------------------------------------
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! Perform qsGTpp calculation
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!------------------------------------------------------------------------
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if(doqsGTpp) then
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call wall_time(start_GT)
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if(unrestricted) then
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call qsUGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T, &
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TDA,dBSE,dTDA,spin_conserved,spin_flip,eta,regularize,nBas,nC,nO,nV,&
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nR,nS,nNuc,ZNuc,rNuc,ENuc,EHF,S,X,T,V,Hc,ERI_AO,ERI_aaaa,ERI_aabb,&
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ERI_bbbb,dipole_int_AO,dipole_int_aa,dipole_int_bb,PHF,cHF,epsHF)
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else
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call qsGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
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dophBSE,TDA_T,TDA,dBSE,dTDA,singlet,triplet,eta,regularize, &
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nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc, &
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ERI_AO,ERI,dipole_int_AO,dipole_int,PHF,cHF,epsHF)
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end if
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call wall_time(end_GT)
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t_GT = end_GT - start_GT
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for qsGT = ',t_GT,' seconds'
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write(*,*)
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end if
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!------------------------------------------------------------------------
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! Perform G0T0eh calculatiom
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!------------------------------------------------------------------------
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if(doG0T0eh) then
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call wall_time(start_GT)
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if(unrestricted) then
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print*,'Unrestricted version of G0T0eh not yet implemented! Sorry.'
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else
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call G0T0eh(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_T,TDA,dBSE,dTDA,doppBSE,singlet,triplet, &
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linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_AO,ERI,dipole_int,PHF,cHF,epsHF)
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end if
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call wall_time(end_GT)
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t_GT = end_GT - start_GT
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for G0T0 = ',t_GT,' seconds'
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write(*,*)
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end if
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!------------------------------------------------------------------------
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! Perform evGTeh calculation
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!------------------------------------------------------------------------
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if(doevGTeh) then
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call wall_time(start_GT)
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if(unrestricted) then
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print*,'Unrestricted version of evGTeh not yet implemented! Sorry.'
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else
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call evGTeh(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
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dophBSE,dophBSE2,TDA_T,TDA,dBSE,dTDA,doppBSE,singlet,triplet,linearize,eta,regularize, &
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nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_AO,ERI,dipole_int,PHF,cHF,epsHF)
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end if
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call wall_time(end_GT)
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t_GT = end_GT - start_GT
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for evGT = ',t_GT,' seconds'
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write(*,*)
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end if
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!------------------------------------------------------------------------
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! Perform qsGTeh calculation
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!------------------------------------------------------------------------
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if(doqsGTeh) then
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call wall_time(start_GT)
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if(unrestricted) then
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print*,'Unrestricted version of qsGTeh not yet implemented! Sorry.'
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else
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call qsGTeh(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
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dophBSE,dophBSE2,TDA_T,TDA,dBSE,dTDA,singlet,triplet,eta,regularize,nNuc,ZNuc,rNuc,ENuc, &
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nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI,dipole_int_AO,dipole_int,PHF,cHF,epsHF)
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end if
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call wall_time(end_GT)
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t_GT = end_GT - start_GT
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write(*,'(A65,1X,F9.3,A8)') 'Total wall time for qsGW = ',t_GT,' seconds'
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write(*,*)
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end if
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end subroutine
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206
src/GW/GW.f90
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206
src/GW/GW.f90
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subroutine GW(doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,unrestricted,maxSCF,thresh,max_diis,doACFDT, &
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exchange_kernel,doXBS,dophBSE,dophBSE2,doppBSE,TDA_W,TDA,dBSE,dTDA,singlet,triplet,spin_conserved,spin_flip, &
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linearize,eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc, &
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ERI_AO,ERI,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_AO,dipole_int,dipole_int_aa,dipole_int_bb, &
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PHF,cHF,epsHF)
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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 :: doG0W0
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logical :: doevGW
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logical :: doqsGW
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logical :: doufG0W0
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logical :: doufGW
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logical :: doSRGqsGW
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logical :: unrestricted
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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) :: spin_conserved
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logical,intent(in) :: spin_flip
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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) :: 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) :: 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) :: PHF(nBas,nBas,nspin)
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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,nBas)
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double precision,intent(in) :: ERI_AO(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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double precision,intent(inout):: ERI_aaaa(nBas,nBas,nBas,nBas)
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double precision,intent(inout):: ERI_aabb(nBas,nBas,nBas,nBas)
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double precision,intent(inout):: ERI_bbbb(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: dipole_int_AO(nBas,nBas,ncart)
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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_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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if(unrestricted) then
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call UG0W0(doACFDT,exchange_kernel,doXBS,dophBSE,TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_flip, &
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linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EHF,S,ERI_AO,ERI_aaaa,ERI_aabb,ERI_bbbb, &
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dipole_int_aa,dipole_int_bb,PHF,cHF,epsHF)
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else
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||||||
|
call G0W0(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE,singlet,triplet, &
|
||||||
|
linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_AO,ERI,dipole_int,PHF,cHF,epsHF)
|
||||||
|
end if
|
||||||
|
call wall_time(end_GW)
|
||||||
|
|
||||||
|
t_GW = end_GW - start_GW
|
||||||
|
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for G0W0 = ',t_GW,' seconds'
|
||||||
|
write(*,*)
|
||||||
|
|
||||||
|
end if
|
||||||
|
|
||||||
|
!------------------------------------------------------------------------
|
||||||
|
! Perform evGW calculation
|
||||||
|
!------------------------------------------------------------------------
|
||||||
|
|
||||||
|
if(doevGW) then
|
||||||
|
|
||||||
|
call wall_time(start_GW)
|
||||||
|
if(unrestricted) then
|
||||||
|
call evUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_W,TDA, &
|
||||||
|
dBSE,dTDA,spin_conserved,spin_flip,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc, &
|
||||||
|
EHF,S,ERI_AO,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb, &
|
||||||
|
PHF,cHF,epsHF)
|
||||||
|
else
|
||||||
|
call evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
|
||||||
|
dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE,singlet,triplet,linearize,eta,regularize, &
|
||||||
|
nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_AO,ERI,dipole_int,PHF,cHF,epsHF)
|
||||||
|
end if
|
||||||
|
call wall_time(end_GW)
|
||||||
|
|
||||||
|
t_GW = end_GW - start_GW
|
||||||
|
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for evGW = ',t_GW,' seconds'
|
||||||
|
write(*,*)
|
||||||
|
|
||||||
|
end if
|
||||||
|
|
||||||
|
!------------------------------------------------------------------------
|
||||||
|
! Perform qsGW calculation
|
||||||
|
!------------------------------------------------------------------------
|
||||||
|
|
||||||
|
if(doqsGW) then
|
||||||
|
|
||||||
|
call wall_time(start_GW)
|
||||||
|
if(unrestricted) then
|
||||||
|
call qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_W,TDA, &
|
||||||
|
dBSE,dTDA,spin_conserved,spin_flip,eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO, &
|
||||||
|
nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_AO, &
|
||||||
|
dipole_int_aa,dipole_int_bb,PHF,cHF,epsHF)
|
||||||
|
else
|
||||||
|
call qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
|
||||||
|
dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE,singlet,triplet,eta,regularize,nNuc,ZNuc,rNuc,ENuc, &
|
||||||
|
nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI,dipole_int_AO,dipole_int,PHF,cHF,epsHF)
|
||||||
|
end if
|
||||||
|
|
||||||
|
call wall_time(end_GW)
|
||||||
|
|
||||||
|
t_GW = end_GW - start_GW
|
||||||
|
write(*,'(A65,1X,F9.3,A8)') 'Total wall time for qsGW = ',t_GW,' seconds'
|
||||||
|
write(*,*)
|
||||||
|
|
||||||
|
end if
|
||||||
|
|
||||||
|
!------------------------------------------------------------------------
|
||||||
|
! Perform SRG-qsGW calculation
|
||||||
|
!------------------------------------------------------------------------
|
||||||
|
|
||||||
|
if(doSRGqsGW) then
|
||||||
|
|
||||||
|
call wall_time(start_GW)
|
||||||
|
if(unrestricted) then
|
||||||
|
print*,'Unrestricted version of SRG-qsGW not yet implemented! Sorry.'
|
||||||
|
else
|
||||||
|
call SRG_qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA, &
|
||||||
|
singlet,triplet,eta,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI, &
|
||||||
|
dipole_int_AO,dipole_int,PHF,cHF,epsHF)
|
||||||
|
end if
|
||||||
|
call wall_time(end_GW)
|
||||||
|
|
||||||
|
t_GW = end_GW - start_GW
|
||||||
|
write(*,'(A65,1X,F9.3,A8)') 'Total wall time for qsGW = ',t_GW,' seconds'
|
||||||
|
write(*,*)
|
||||||
|
|
||||||
|
end if
|
||||||
|
|
||||||
|
!------------------------------------------------------------------------
|
||||||
|
! Perform ufG0W0 calculatiom
|
||||||
|
!------------------------------------------------------------------------
|
||||||
|
|
||||||
|
if(doufG0W0) then
|
||||||
|
|
||||||
|
call wall_time(start_GW)
|
||||||
|
call ufG0W0(nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI,epsHF,TDA_W)
|
||||||
|
call wall_time(end_GW)
|
||||||
|
|
||||||
|
t_GW = end_GW - start_GW
|
||||||
|
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for ufG0W0 = ',t_GW,' seconds'
|
||||||
|
write(*,*)
|
||||||
|
|
||||||
|
end if
|
||||||
|
|
||||||
|
!------------------------------------------------------------------------
|
||||||
|
! Perform ufGW calculatiom
|
||||||
|
!------------------------------------------------------------------------
|
||||||
|
|
||||||
|
if(doufGW) then
|
||||||
|
|
||||||
|
call wall_time(start_GW)
|
||||||
|
call ufGW(nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI,epsHF)
|
||||||
|
call wall_time(end_GW)
|
||||||
|
|
||||||
|
t_GW = end_GW - start_GW
|
||||||
|
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for ufGW = ',t_GW,' seconds'
|
||||||
|
write(*,*)
|
||||||
|
|
||||||
|
end if
|
||||||
|
|
||||||
|
end subroutine
|
||||||
@ -13,8 +13,8 @@ program QuAcK
|
|||||||
logical :: doCI,doCIS,doCIS_D,doCID,doCISD,doFCI
|
logical :: doCI,doCIS,doCIS_D,doCID,doCISD,doFCI
|
||||||
logical :: doRPA,dophRPA,dophRPAx,docrRPA,doppRPA
|
logical :: doRPA,dophRPA,dophRPAx,docrRPA,doppRPA
|
||||||
logical :: doGF,doG0F2,doevGF2,doqsGF2,doG0F3,doevGF3
|
logical :: doGF,doG0F2,doevGF2,doqsGF2,doG0F3,doevGF3
|
||||||
logical :: doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW
|
logical :: doGW,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW
|
||||||
logical :: doG0T0pp,doevGTpp,doqsGTpp
|
logical :: doGT,doG0T0pp,doevGTpp,doqsGTpp
|
||||||
logical :: doG0T0eh,doevGTeh,doqsGTeh
|
logical :: doG0T0eh,doevGTeh,doqsGTeh
|
||||||
|
|
||||||
integer :: nNuc,nBas
|
integer :: nNuc,nBas
|
||||||
@ -59,13 +59,13 @@ program QuAcK
|
|||||||
double precision :: start_stab ,end_stab ,t_stab
|
double precision :: start_stab ,end_stab ,t_stab
|
||||||
double precision :: start_KS ,end_KS ,t_KS
|
double precision :: start_KS ,end_KS ,t_KS
|
||||||
double precision :: start_AOtoMO ,end_AOtoMO ,t_AOtoMO
|
double precision :: start_AOtoMO ,end_AOtoMO ,t_AOtoMO
|
||||||
|
double precision :: start_MP ,end_MP ,t_MP
|
||||||
double precision :: start_CC ,end_CC ,t_CC
|
double precision :: start_CC ,end_CC ,t_CC
|
||||||
double precision :: start_CI ,end_CI ,t_CI
|
double precision :: start_CI ,end_CI ,t_CI
|
||||||
double precision :: start_RPA ,end_RPA ,t_RPA
|
double precision :: start_RPA ,end_RPA ,t_RPA
|
||||||
double precision :: start_GF ,end_GF ,t_GF
|
double precision :: start_GF ,end_GF ,t_GF
|
||||||
double precision :: start_GW ,end_GW ,t_GW
|
double precision :: start_GW ,end_GW ,t_GW
|
||||||
double precision :: start_GT ,end_GT ,t_GT
|
double precision :: start_GT ,end_GT ,t_GT
|
||||||
double precision :: start_MP ,end_MP ,t_MP
|
|
||||||
|
|
||||||
integer :: maxSCF_HF,max_diis_HF
|
integer :: maxSCF_HF,max_diis_HF
|
||||||
double precision :: thresh_HF,level_shift
|
double precision :: thresh_HF,level_shift
|
||||||
@ -448,316 +448,45 @@ program QuAcK
|
|||||||
end if
|
end if
|
||||||
|
|
||||||
!------------------------------------------------------------------------
|
!------------------------------------------------------------------------
|
||||||
! Perform G0W0 calculatiom
|
! GW module
|
||||||
!------------------------------------------------------------------------
|
!------------------------------------------------------------------------
|
||||||
|
|
||||||
if(doG0W0) then
|
doGW = doG0W0 .or. doevGW .or. doqsGW .or. doufG0W0 .or. doufGW .or. doSRGqsGW
|
||||||
|
|
||||||
|
if(doGW) then
|
||||||
|
|
||||||
call cpu_time(start_GW)
|
call cpu_time(start_GW)
|
||||||
if(unrestricted) then
|
call GW(doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,unrestricted,maxSCF_GW,thresh_GW,max_diis_GW,doACFDT, &
|
||||||
|
exchange_kernel,doXBS,dophBSE,dophBSE2,doppBSE,TDA_W,TDA,dBSE,dTDA,singlet,triplet,spin_conserved,spin_flip, &
|
||||||
call UG0W0(doACFDT,exchange_kernel,doXBS,dophBSE,TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_flip, &
|
linGW,eta_GW,regGW,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc, &
|
||||||
linGW,eta_GW,regGW,nBas,nC,nO,nV,nR,nS,ENuc,EHF,S,ERI_AO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb, &
|
ERI_AO,ERI_MO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,dipole_int_AO,dipole_int_MO,dipole_int_aa,dipole_int_bb, &
|
||||||
dipole_int_aa,dipole_int_bb,PHF,cHF,epsHF)
|
|
||||||
else
|
|
||||||
|
|
||||||
call G0W0(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE,singlet,triplet, &
|
|
||||||
linGW,eta_GW,regGW,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,epsHF)
|
|
||||||
end if
|
|
||||||
|
|
||||||
call cpu_time(end_GW)
|
|
||||||
|
|
||||||
t_GW = end_GW - start_GW
|
|
||||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for G0W0 = ',t_GW,' seconds'
|
|
||||||
write(*,*)
|
|
||||||
|
|
||||||
end if
|
|
||||||
|
|
||||||
!------------------------------------------------------------------------
|
|
||||||
! Perform evGW calculation
|
|
||||||
!------------------------------------------------------------------------
|
|
||||||
|
|
||||||
if(doevGW) then
|
|
||||||
|
|
||||||
call cpu_time(start_GW)
|
|
||||||
if(unrestricted) then
|
|
||||||
|
|
||||||
call evUGW(maxSCF_GW,thresh_GW,max_diis_GW,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_W,TDA, &
|
|
||||||
dBSE,dTDA,spin_conserved,spin_flip,eta_GW,regGW,nBas,nC,nO,nV,nR,nS,ENuc, &
|
|
||||||
EHF,S,ERI_AO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,dipole_int_aa,dipole_int_bb, &
|
|
||||||
PHF,cHF,epsHF)
|
PHF,cHF,epsHF)
|
||||||
|
|
||||||
else
|
|
||||||
|
|
||||||
call evGW(maxSCF_GW,thresh_GW,max_diis_GW,doACFDT,exchange_kernel,doXBS, &
|
|
||||||
dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE,singlet,triplet,linGW,eta_GW,regGW, &
|
|
||||||
nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,epsHF)
|
|
||||||
end if
|
|
||||||
call cpu_time(end_GW)
|
call cpu_time(end_GW)
|
||||||
|
|
||||||
t_GW = end_GW - start_GW
|
t_GW = end_GW - start_GW
|
||||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for evGW = ',t_GW,' seconds'
|
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for GW = ',t_GW,' seconds'
|
||||||
write(*,*)
|
write(*,*)
|
||||||
|
|
||||||
end if
|
end if
|
||||||
|
|
||||||
!------------------------------------------------------------------------
|
!------------------------------------------------------------------------
|
||||||
! Perform qsGW calculation
|
! T-matrix module
|
||||||
!------------------------------------------------------------------------
|
!------------------------------------------------------------------------
|
||||||
|
|
||||||
if(doqsGW) then
|
doGT = doG0T0pp .or. doevGTpp .or. doqsGTpp .or. doG0T0eh .or. doevGTeh .or. doqsGTeh
|
||||||
|
|
||||||
call wall_time(start_GW)
|
if(doGT) then
|
||||||
|
|
||||||
if(unrestricted) then
|
|
||||||
|
|
||||||
call qsUGW(maxSCF_GW,thresh_GW,max_diis_GW,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_W,TDA, &
|
|
||||||
dBSE,dTDA,spin_conserved,spin_flip,eta_GW,regGW,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO, &
|
|
||||||
nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,dipole_int_AO, &
|
|
||||||
dipole_int_aa,dipole_int_bb,PHF,cHF,epsHF)
|
|
||||||
|
|
||||||
else
|
|
||||||
|
|
||||||
call qsGW(maxSCF_GW,thresh_GW,max_diis_GW,doACFDT,exchange_kernel,doXBS, &
|
|
||||||
dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE,singlet,triplet,eta_GW,regGW,nNuc,ZNuc,rNuc,ENuc, &
|
|
||||||
nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,epsHF)
|
|
||||||
|
|
||||||
end if
|
|
||||||
|
|
||||||
call wall_time(end_GW)
|
|
||||||
|
|
||||||
t_GW = end_GW - start_GW
|
|
||||||
write(*,'(A65,1X,F9.3,A8)') 'Total wall time for qsGW = ',t_GW,' seconds'
|
|
||||||
write(*,*)
|
|
||||||
|
|
||||||
end if
|
|
||||||
|
|
||||||
!------------------------------------------------------------------------
|
|
||||||
! Perform SRG-qsGW calculation
|
|
||||||
!------------------------------------------------------------------------
|
|
||||||
|
|
||||||
if(doSRGqsGW) then
|
|
||||||
|
|
||||||
call wall_time(start_GW)
|
|
||||||
|
|
||||||
if(unrestricted) then
|
|
||||||
|
|
||||||
print*,'Unrestricted version of SRG-qsGW NYI'
|
|
||||||
|
|
||||||
else
|
|
||||||
|
|
||||||
call SRG_qsGW(maxSCF_GW,thresh_GW,max_diis_GW,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA, &
|
|
||||||
singlet,triplet,eta_GW,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI_MO, &
|
|
||||||
dipole_int_AO,dipole_int_MO,PHF,cHF,epsHF)
|
|
||||||
|
|
||||||
end if
|
|
||||||
|
|
||||||
call wall_time(end_GW)
|
|
||||||
|
|
||||||
t_GW = end_GW - start_GW
|
|
||||||
write(*,'(A65,1X,F9.3,A8)') 'Total wall time for qsGW = ',t_GW,' seconds'
|
|
||||||
write(*,*)
|
|
||||||
|
|
||||||
end if
|
|
||||||
|
|
||||||
!------------------------------------------------------------------------
|
|
||||||
! Perform ufG0W0 calculatiom
|
|
||||||
!------------------------------------------------------------------------
|
|
||||||
|
|
||||||
if(doufG0W0) then
|
|
||||||
|
|
||||||
call cpu_time(start_GW)
|
|
||||||
call ufG0W0(nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_MO,epsHF,TDA_W)
|
|
||||||
call cpu_time(end_GW)
|
|
||||||
|
|
||||||
t_GW = end_GW - start_GW
|
|
||||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for ufG0W0 = ',t_GW,' seconds'
|
|
||||||
write(*,*)
|
|
||||||
|
|
||||||
end if
|
|
||||||
|
|
||||||
!------------------------------------------------------------------------
|
|
||||||
! Perform ufGW calculatiom
|
|
||||||
!------------------------------------------------------------------------
|
|
||||||
|
|
||||||
if(doufGW) then
|
|
||||||
|
|
||||||
call cpu_time(start_GW)
|
|
||||||
call ufGW(nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_MO,epsHF)
|
|
||||||
call cpu_time(end_GW)
|
|
||||||
|
|
||||||
t_GW = end_GW - start_GW
|
|
||||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for ufGW = ',t_GW,' seconds'
|
|
||||||
write(*,*)
|
|
||||||
|
|
||||||
end if
|
|
||||||
|
|
||||||
!------------------------------------------------------------------------
|
|
||||||
! Perform G0T0pp calculatiom
|
|
||||||
!------------------------------------------------------------------------
|
|
||||||
|
|
||||||
if(doG0T0pp) then
|
|
||||||
|
|
||||||
call cpu_time(start_GT)
|
call cpu_time(start_GT)
|
||||||
|
call GT(doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh,unrestricted,maxSCF_GT,thresh_GT,max_diis_GT,doACFDT, &
|
||||||
if(unrestricted) then
|
exchange_kernel,doXBS,dophBSE,dophBSE2,doppBSE,TDA_W,TDA,dBSE,dTDA,singlet,triplet,spin_conserved,spin_flip, &
|
||||||
|
linGT,eta_GT,regGT,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc, &
|
||||||
call UG0T0pp(doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA, &
|
ERI_AO,ERI_MO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,dipole_int_AO,dipole_int_MO,dipole_int_aa,dipole_int_bb, &
|
||||||
spin_conserved,spin_flip,linGT,eta_GT,regGT,nBas,nC,nO,nV, &
|
|
||||||
nR,nS,ENuc,EHF,ERI_AO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb, &
|
|
||||||
dipole_int_aa,dipole_int_bb,PHF,cHF,epsHF)
|
|
||||||
|
|
||||||
else
|
|
||||||
|
|
||||||
call G0T0pp(doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,doppBSE,singlet,triplet, &
|
|
||||||
linGT,eta_GT,regGT,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,epsHF)
|
|
||||||
|
|
||||||
end if
|
|
||||||
|
|
||||||
call cpu_time(end_GT)
|
|
||||||
|
|
||||||
t_GT = end_GT - start_GT
|
|
||||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for G0T0 = ',t_GT,' seconds'
|
|
||||||
write(*,*)
|
|
||||||
|
|
||||||
end if
|
|
||||||
|
|
||||||
!------------------------------------------------------------------------
|
|
||||||
! Perform evGTpp calculatiom
|
|
||||||
!------------------------------------------------------------------------
|
|
||||||
|
|
||||||
if(doevGTpp) then
|
|
||||||
|
|
||||||
call cpu_time(start_GT)
|
|
||||||
|
|
||||||
if(unrestricted) then
|
|
||||||
|
|
||||||
call evUGTpp(maxSCF_GT,thresh_GT,max_diis_GT,doACFDT,exchange_kernel,doXBS, &
|
|
||||||
dophBSE,TDA_T,TDA,dBSE,dTDA,spin_conserved,spin_flip,&
|
|
||||||
eta_GT,regGT,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_AO, &
|
|
||||||
ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,dipole_int_aa, &
|
|
||||||
dipole_int_bb,PHF,cHF,epsHF)
|
|
||||||
|
|
||||||
else
|
|
||||||
|
|
||||||
call evGTpp(maxSCF_GT,thresh_GT,max_diis_GT,doACFDT,exchange_kernel,doXBS, &
|
|
||||||
dophBSE,TDA_T,TDA,dBSE,dTDA,singlet,triplet,eta_GT,regGT, &
|
|
||||||
nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_AO,ERI_MO,dipole_int_MO, &
|
|
||||||
PHF,cHF,epsHF)
|
PHF,cHF,epsHF)
|
||||||
|
|
||||||
end if
|
|
||||||
|
|
||||||
call cpu_time(end_GT)
|
call cpu_time(end_GT)
|
||||||
|
|
||||||
t_GT = end_GT - start_GT
|
t_GT = end_GT - start_GT
|
||||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for evGT = ',t_GT,' seconds'
|
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for GT = ',t_GT,' seconds'
|
||||||
write(*,*)
|
|
||||||
|
|
||||||
end if
|
|
||||||
|
|
||||||
!------------------------------------------------------------------------
|
|
||||||
! Perform qsGTpp calculation
|
|
||||||
!------------------------------------------------------------------------
|
|
||||||
|
|
||||||
if(doqsGTpp) then
|
|
||||||
|
|
||||||
call cpu_time(start_GT)
|
|
||||||
|
|
||||||
if(unrestricted) then
|
|
||||||
|
|
||||||
call qsUGTpp(maxSCF_GT,thresh_GT,max_diis_GT,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T, &
|
|
||||||
TDA,dBSE,dTDA,spin_conserved,spin_flip,eta_GT,regGT,nBas,nC,nO,nV,&
|
|
||||||
nR,nS,nNuc,ZNuc,rNuc,ENuc,EHF,S,X,T,V,Hc,ERI_AO,ERI_MO_aaaa,ERI_MO_aabb,&
|
|
||||||
ERI_MO_bbbb,dipole_int_AO,dipole_int_aa,dipole_int_bb,PHF,cHF,epsHF)
|
|
||||||
else
|
|
||||||
|
|
||||||
call qsGTpp(maxSCF_GT,thresh_GT,max_diis_GT,doACFDT,exchange_kernel,doXBS, &
|
|
||||||
dophBSE,TDA_T,TDA,dBSE,dTDA,singlet,triplet,eta_GT,regGT, &
|
|
||||||
nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc, &
|
|
||||||
ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,epsHF)
|
|
||||||
|
|
||||||
end if
|
|
||||||
|
|
||||||
call cpu_time(end_GT)
|
|
||||||
|
|
||||||
t_GT = end_GT - start_GT
|
|
||||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for qsGT = ',t_GT,' seconds'
|
|
||||||
write(*,*)
|
|
||||||
|
|
||||||
end if
|
|
||||||
|
|
||||||
!------------------------------------------------------------------------
|
|
||||||
! Perform G0T0eh calculatiom
|
|
||||||
!------------------------------------------------------------------------
|
|
||||||
|
|
||||||
if(doG0T0eh) then
|
|
||||||
|
|
||||||
call cpu_time(start_GT)
|
|
||||||
|
|
||||||
if(unrestricted) then
|
|
||||||
|
|
||||||
print*,'!!! eh G0T0 NYI at the unrestricted level !!!'
|
|
||||||
|
|
||||||
else
|
|
||||||
|
|
||||||
call G0T0eh(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_T,TDA,dBSE,dTDA,doppBSE,singlet,triplet, &
|
|
||||||
linGT,eta_GT,regGT,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,epsHF)
|
|
||||||
|
|
||||||
end if
|
|
||||||
|
|
||||||
call cpu_time(end_GT)
|
|
||||||
|
|
||||||
t_GT = end_GT - start_GT
|
|
||||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for G0T0 = ',t_GT,' seconds'
|
|
||||||
write(*,*)
|
|
||||||
|
|
||||||
end if
|
|
||||||
|
|
||||||
!------------------------------------------------------------------------
|
|
||||||
! Perform evGTeh calculation
|
|
||||||
!------------------------------------------------------------------------
|
|
||||||
|
|
||||||
if(doevGTeh) then
|
|
||||||
|
|
||||||
call cpu_time(start_GT)
|
|
||||||
if(unrestricted) then
|
|
||||||
|
|
||||||
else
|
|
||||||
|
|
||||||
call evGTeh(maxSCF_GT,thresh_GT,max_diis_GT,doACFDT,exchange_kernel,doXBS, &
|
|
||||||
dophBSE,dophBSE2,TDA_T,TDA,dBSE,dTDA,doppBSE,singlet,triplet,linGT,eta_GT,regGT, &
|
|
||||||
nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,epsHF)
|
|
||||||
end if
|
|
||||||
call cpu_time(end_GT)
|
|
||||||
|
|
||||||
t_GT = end_GT - start_GT
|
|
||||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for evGT = ',t_GT,' seconds'
|
|
||||||
write(*,*)
|
|
||||||
|
|
||||||
end if
|
|
||||||
|
|
||||||
!------------------------------------------------------------------------
|
|
||||||
! Perform qsGTeh calculation
|
|
||||||
!------------------------------------------------------------------------
|
|
||||||
|
|
||||||
if(doqsGTeh) then
|
|
||||||
|
|
||||||
call wall_time(start_GT)
|
|
||||||
|
|
||||||
if(unrestricted) then
|
|
||||||
|
|
||||||
else
|
|
||||||
|
|
||||||
call qsGTeh(maxSCF_GT,thresh_GT,max_diis_GT,doACFDT,exchange_kernel,doXBS, &
|
|
||||||
dophBSE,dophBSE2,TDA_T,TDA,dBSE,dTDA,singlet,triplet,eta_GT,regGT,nNuc,ZNuc,rNuc,ENuc, &
|
|
||||||
nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,epsHF)
|
|
||||||
|
|
||||||
end if
|
|
||||||
|
|
||||||
call wall_time(end_GT)
|
|
||||||
|
|
||||||
t_GT = end_GT - start_GT
|
|
||||||
write(*,'(A65,1X,F9.3,A8)') 'Total wall time for qsGW = ',t_GT,' seconds'
|
|
||||||
write(*,*)
|
write(*,*)
|
||||||
|
|
||||||
end if
|
end if
|
||||||
|
|||||||
Loading…
Reference in New Issue
Block a user