mirror of
https://github.com/pfloos/quack
synced 2024-06-02 11:25:28 +02:00
216 lines
8.5 KiB
Fortran
216 lines
8.5 KiB
Fortran
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,spin_conserved,spin_flip, &
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linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_aaaa,ERI_aabb,ERI_bbbb, &
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dipole_int_aa,dipole_int_bb,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,dipole_int,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,dophBSE,TDA_T,TDA,dBSE,dTDA,spin_conserved,spin_flip, &
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linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb, &
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cHF,epsHF)
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else
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call evGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,singlet,triplet, &
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linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI,dipole_int,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,TDA,dBSE,dTDA,spin_conserved,spin_flip, &
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eta,regularize,nBas,nC,nO,nV,nR,nS,nNuc,ZNuc,rNuc,ENuc,EHF,S,X,T,V,Hc,ERI_AO,ERI_aaaa,ERI_aabb,ERI_bbbb, &
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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,dophBSE,TDA_T,TDA,dBSE,dTDA,singlet,triplet, &
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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, &
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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 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,dipole_int,epsHF)
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call soG0T0eh(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,dipole_int,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,dophBSE,dophBSE2,TDA_T,TDA,dBSE,dTDA,doppBSE, &
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singlet,triplet,linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI,dipole_int,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,dophBSE,dophBSE2,TDA_T,TDA,dBSE,dTDA,singlet,triplet, &
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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, &
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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 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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