mirror of
https://github.com/pfloos/quack
synced 2024-08-25 05:31:47 +02:00
module GF
This commit is contained in:
parent
ed08450661
commit
aa1d3c90bc
181
src/GF/GF.f90
Normal file
181
src/GF/GF.f90
Normal file
@ -0,0 +1,181 @@
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subroutine GF(doG0F2,doevGF2,doqsGF2,doG0F3,doevGF3,unrestricted,renorm,maxSCF,thresh,max_diis, &
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dophBSE,TDA,dBSE,dTDA,singlet,triplet,spin_conserved,spin_flip,linearize,eta,regularize, &
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nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI,ERI_aaaa,ERI_aabb,ERI_bbbb, &
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dipole_int_AO,dipole_int,dipole_int_aa,dipole_int_bb,PHF,cHF,epsHF)
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! Green's function 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 :: doG0F2
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logical :: doevGF2
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logical :: doqsGF2
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logical :: doG0F3
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logical :: doevGF3
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logical :: unrestricted
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integer :: renorm
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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) :: dophBSE
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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) :: 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(in) :: ERI_aaaa(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: ERI_aabb(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: 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_GF ,end_GF ,t_GF
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!------------------------------------------------------------------------
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! Compute G0F2 electronic binding energies
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!------------------------------------------------------------------------
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if(doG0F2) then
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call cpu_time(start_GF)
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if(unrestricted) then
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call UG0F2(dophBSE,TDA,dBSE,dTDA,spin_conserved,spin_flip,linearize,eta,regularize, &
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nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_aaaa,ERI_aabb,ERI_bbbb, &
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dipole_int_aa,dipole_int_bb,epsHF)
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else
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call G0F2(dophBSE,TDA,dBSE,dTDA,singlet,triplet,linearize,eta,regularize, &
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nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI,dipole_int,epsHF)
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end if
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call cpu_time(end_GF)
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t_GF = end_GF - start_GF
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for GF2 = ',t_GF,' seconds'
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write(*,*)
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end if
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!------------------------------------------------------------------------
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! Compute evGF2 electronic binding energies
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!------------------------------------------------------------------------
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if(doevGF2) then
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call cpu_time(start_GF)
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if(unrestricted) then
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call evUGF2(maxSCF,thresh,max_diis,dophBSE,TDA,dBSE,dTDA,spin_conserved,spin_flip, &
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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 evGF2(dophBSE,TDA,dBSE,dTDA,maxSCF,thresh,max_diis, &
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singlet,triplet,linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EHF, &
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ERI,dipole_int,epsHF)
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end if
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call cpu_time(end_GF)
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t_GF = end_GF - start_GF
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for GF2 = ',t_GF,' seconds'
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write(*,*)
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end if
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!------------------------------------------------------------------------
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! Perform qsGF2 calculation
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!------------------------------------------------------------------------
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if(doqsGF2) then
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call cpu_time(start_GF)
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if(unrestricted) then
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call qsUGF2(maxSCF,thresh,max_diis,dophBSE,TDA,dBSE,dTDA,spin_conserved,spin_flip,eta,regularize, &
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nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO, &
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ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_AO,dipole_int_aa,dipole_int_bb,PHF,cHF,epsHF)
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else
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call qsGF2(maxSCF,thresh,max_diis,dophBSE,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 cpu_time(end_GF)
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t_GF = end_GF - start_GF
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for qsGF2 = ',t_GF,' seconds'
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write(*,*)
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end if
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!------------------------------------------------------------------------
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! Compute G0F3 electronic binding energies
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!------------------------------------------------------------------------
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if(doG0F3) then
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call cpu_time(start_GF)
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if(unrestricted) then
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print*,'Unrestricted version of G0F3 not yet implemented! Sorry.'
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else
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call G0F3(renorm,nBas,nC,nO,nV,nR,ERI,epsHF)
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end if
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call cpu_time(end_GF)
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t_GF = end_GF - start_GF
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for GF3 = ',t_GF,' seconds'
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write(*,*)
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end if
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!------------------------------------------------------------------------
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! Compute evGF3 electronic binding energies
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!------------------------------------------------------------------------
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if(doevGF3) then
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call cpu_time(start_GF)
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if(unrestricted) then
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print*,'Unrestricted version of evGF3 not yet implemented! Sorry.'
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else
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call evGF3(maxSCF,thresh,max_diis,renorm,nBas,nC,nO,nV,nR,ERI,epsHF)
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end if
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call cpu_time(end_GF)
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t_GF = end_GF - start_GF
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for GF3 = ',t_GF,' seconds'
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write(*,*)
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end if
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end subroutine
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@ -1,5 +1,5 @@
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subroutine UG0F2(BSE,TDA,dBSE,dTDA,spin_conserved,spin_flip,linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EUHF, &
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subroutine UG0F2(BSE,TDA,dBSE,dTDA,spin_conserved,spin_flip,linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EUHF, &
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S,ERI,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb,eHF)
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ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb,eHF)
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! Perform unrestricted G0W0 calculation
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! Perform unrestricted G0W0 calculation
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@ -27,8 +27,6 @@ subroutine UG0F2(BSE,TDA,dBSE,dTDA,spin_conserved,spin_flip,linearize,eta,regula
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integer,intent(in) :: nS(nspin)
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integer,intent(in) :: nS(nspin)
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double precision,intent(in) :: ENuc
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double precision,intent(in) :: ENuc
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double precision,intent(in) :: EUHF
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double precision,intent(in) :: EUHF
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double precision,intent(in) :: S(nBas,nBas)
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: ERI_aaaa(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: ERI_aaaa(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: ERI_aabb(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: ERI_aabb(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: ERI_bbbb(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: ERI_bbbb(nBas,nBas,nBas,nBas)
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@ -1,5 +1,5 @@
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subroutine evUGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,spin_conserved,spin_flip, &
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subroutine evUGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,spin_conserved,spin_flip, &
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eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EUHF,S,ERI_AO,ERI_aaaa,ERI_aabb,ERI_bbbb, &
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eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EUHF,ERI_aaaa,ERI_aabb,ERI_bbbb, &
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dipole_int_aa,dipole_int_bb,cHF,eHF)
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dipole_int_aa,dipole_int_bb,cHF,eHF)
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! Perform self-consistent eigenvalue-only GW calculation
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! Perform self-consistent eigenvalue-only GW calculation
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@ -32,8 +32,6 @@ subroutine evUGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,spin_conserved,spin_f
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double precision,intent(in) :: eHF(nBas,nspin)
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double precision,intent(in) :: eHF(nBas,nspin)
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double precision,intent(in) :: cHF(nBas,nBas,nspin)
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double precision,intent(in) :: cHF(nBas,nBas,nspin)
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double precision,intent(in) :: S(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_aaaa(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: ERI_aaaa(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: ERI_aabb(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: ERI_aabb(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: ERI_bbbb(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: ERI_bbbb(nBas,nBas,nBas,nBas)
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@ -12,7 +12,7 @@ program QuAcK
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logical :: dodrCCD,dorCCD,docrCCD,dolCCD
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logical :: dodrCCD,dorCCD,docrCCD,dolCCD
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logical :: doCI,doCIS,doCIS_D,doCID,doCISD,doFCI
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logical :: doCI,doCIS,doCIS_D,doCID,doCISD,doFCI
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logical :: doRPA,dophRPA,dophRPAx,docrRPA,doppRPA
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logical :: doRPA,dophRPA,dophRPAx,docrRPA,doppRPA
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logical :: doG0F2,doevGF2,doqsGF2,doG0F3,doevGF3
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logical :: doGF,doG0F2,doevGF2,doqsGF2,doG0F3,doevGF3
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logical :: doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW
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logical :: doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW
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logical :: doG0T0pp,doevGTpp,doqsGTpp
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logical :: doG0T0pp,doevGTpp,doqsGTpp
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logical :: doG0T0eh,doevGTeh,doqsGTeh
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logical :: doG0T0eh,doevGTeh,doqsGTeh
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@ -67,13 +67,13 @@ program QuAcK
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double precision :: start_GT ,end_GT ,t_GT
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double precision :: start_GT ,end_GT ,t_GT
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double precision :: start_MP ,end_MP ,t_MP
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double precision :: start_MP ,end_MP ,t_MP
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integer :: maxSCF_HF,n_diis_HF
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integer :: maxSCF_HF,max_diis_HF
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double precision :: thresh_HF,level_shift
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double precision :: thresh_HF,level_shift
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logical :: DIIS_HF,guess_type,ortho_type,mix
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logical :: DIIS_HF,guess_type,ortho_type,mix
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logical :: regMP
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logical :: regMP
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integer :: maxSCF_CC,n_diis_CC
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integer :: maxSCF_CC,max_diis_CC
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double precision :: thresh_CC
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double precision :: thresh_CC
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logical :: DIIS_CC
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logical :: DIIS_CC
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@ -83,17 +83,17 @@ program QuAcK
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logical :: spin_flip
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logical :: spin_flip
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logical :: TDA
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logical :: TDA
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integer :: maxSCF_GF,n_diis_GF,renormGF
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integer :: maxSCF_GF,max_diis_GF,renormGF
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double precision :: thresh_GF
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double precision :: thresh_GF
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logical :: DIIS_GF,linGF,regGF
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logical :: DIIS_GF,linGF,regGF
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double precision :: eta_GF
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double precision :: eta_GF
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integer :: maxSCF_GW,n_diis_GW
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integer :: maxSCF_GW,max_diis_GW
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double precision :: thresh_GW
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double precision :: thresh_GW
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logical :: DIIS_GW,TDA_W,linGW,regGW
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logical :: DIIS_GW,TDA_W,linGW,regGW
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double precision :: eta_GW
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double precision :: eta_GW
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integer :: maxSCF_GT,n_diis_GT
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integer :: maxSCF_GT,max_diis_GT
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double precision :: thresh_GT
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double precision :: thresh_GT
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logical :: DIIS_GT,TDA_T,linGT,regGT
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logical :: DIIS_GT,TDA_T,linGT,regGT
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double precision :: eta_GT
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double precision :: eta_GT
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@ -134,13 +134,13 @@ program QuAcK
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! Read options for methods
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! Read options for methods
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call read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_type,mix,level_shift,dostab, &
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call read_options(maxSCF_HF,thresh_HF,DIIS_HF,max_diis_HF,guess_type,ortho_type,mix,level_shift,dostab, &
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regMP, &
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regMP, &
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maxSCF_CC,thresh_CC,DIIS_CC,n_diis_CC, &
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maxSCF_CC,thresh_CC,DIIS_CC,max_diis_CC, &
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TDA,singlet,triplet,spin_conserved,spin_flip, &
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TDA,singlet,triplet,spin_conserved,spin_flip, &
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maxSCF_GF,thresh_GF,DIIS_GF,n_diis_GF,linGF,eta_GF,renormGF,regGF, &
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maxSCF_GF,thresh_GF,DIIS_GF,max_diis_GF,linGF,eta_GF,renormGF,regGF, &
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maxSCF_GW,thresh_GW,DIIS_GW,n_diis_GW,linGW,eta_GW,regGW,TDA_W, &
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maxSCF_GW,thresh_GW,DIIS_GW,max_diis_GW,linGW,eta_GW,regGW,TDA_W, &
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maxSCF_GT,thresh_GT,DIIS_GT,n_diis_GT,linGT,eta_GT,regGT,TDA_T, &
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maxSCF_GT,thresh_GT,DIIS_GT,max_diis_GT,linGT,eta_GT,regGT,TDA_T, &
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doACFDT,exchange_kernel,doXBS, &
|
doACFDT,exchange_kernel,doXBS, &
|
||||||
dophBSE,dophBSE2,doppBSE,dBSE,dTDA)
|
dophBSE,dophBSE2,doppBSE,dBSE,dTDA)
|
||||||
|
|
||||||
@ -209,7 +209,7 @@ program QuAcK
|
|||||||
if(doHF) then
|
if(doHF) then
|
||||||
|
|
||||||
call wall_time(start_HF)
|
call wall_time(start_HF)
|
||||||
call HF(doRHF,doUHF,doRMOM,doUMOM,unrestricted,maxSCF_HF,thresh_HF,n_diis_HF, &
|
call HF(doRHF,doUHF,doRMOM,doUMOM,unrestricted,maxSCF_HF,thresh_HF,max_diis_HF, &
|
||||||
guess_type,mix,level_shift,nNuc,ZNuc,rNuc,ENuc,nBas,nO,S,T,V,Hc,F_AO, &
|
guess_type,mix,level_shift,nNuc,ZNuc,rNuc,ENuc,nBas,nO,S,T,V,Hc,F_AO, &
|
||||||
ERI_AO,dipole_int_AO,X,EHF,epsHF,cHF,PHF)
|
ERI_AO,dipole_int_AO,X,EHF,epsHF,cHF,PHF)
|
||||||
call wall_time(end_HF)
|
call wall_time(end_HF)
|
||||||
@ -233,7 +233,7 @@ program QuAcK
|
|||||||
write(*,*)
|
write(*,*)
|
||||||
write(*,*) 'KS module has been disabled for now! Sorry.'
|
write(*,*) 'KS module has been disabled for now! Sorry.'
|
||||||
write(*,*)
|
write(*,*)
|
||||||
! call eDFT(maxSCF_HF,thresh_HF,n_diis_HF,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,ENuc,nBas,nEl,nC, &
|
! call eDFT(maxSCF_HF,thresh_HF,max_diis_HF,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,ENuc,nBas,nEl,nC, &
|
||||||
! nO,nV,nR,nShell,TotAngMomShell,CenterShell,KShell,DShell,ExpShell, &
|
! nO,nV,nR,nShell,TotAngMomShell,CenterShell,KShell,DShell,ExpShell, &
|
||||||
! max_ang_mom,min_exponent,max_exponent,S,T,V,Hc,X,ERI_AO,dipole_int_AO,EHF,epsHF,cHF,PHF,Vxc)
|
! max_ang_mom,min_exponent,max_exponent,S,T,V,Hc,X,ERI_AO,dipole_int_AO,EHF,epsHF,cHF,PHF,Vxc)
|
||||||
call cpu_time(end_KS)
|
call cpu_time(end_KS)
|
||||||
@ -376,7 +376,7 @@ program QuAcK
|
|||||||
|
|
||||||
call cpu_time(start_CC)
|
call cpu_time(start_CC)
|
||||||
call CC(doCCD,dopCCD,doDCD,doCCSD,doCCSDT,dodrCCD,dorCCD,docrCCD,dolCCD, &
|
call CC(doCCD,dopCCD,doDCD,doCCSD,doCCSDT,dodrCCD,dorCCD,docrCCD,dolCCD, &
|
||||||
maxSCF_CC,thresh_CC,n_diis_CC,nBas,nC,nO,nV,nR,ERI_MO,ENuc,EHF,epsHF)
|
maxSCF_CC,thresh_CC,max_diis_CC,nBas,nC,nO,nV,nR,ERI_MO,ENuc,EHF,epsHF)
|
||||||
call cpu_time(end_CC)
|
call cpu_time(end_CC)
|
||||||
|
|
||||||
t_CC = end_CC - start_CC
|
t_CC = end_CC - start_CC
|
||||||
@ -427,26 +427,18 @@ program QuAcK
|
|||||||
end if
|
end if
|
||||||
|
|
||||||
!------------------------------------------------------------------------
|
!------------------------------------------------------------------------
|
||||||
! Compute G0F2 electronic binding energies
|
! Green's function module
|
||||||
!------------------------------------------------------------------------
|
!------------------------------------------------------------------------
|
||||||
|
|
||||||
if(doG0F2) then
|
doGF = doG0F2 .or. doevGF2 .or. doqsGF2 .or. doG0F3 .or. doevGF3
|
||||||
|
|
||||||
|
if(doGF) then
|
||||||
|
|
||||||
call cpu_time(start_GF)
|
call cpu_time(start_GF)
|
||||||
|
call GF(doG0F2,doevGF2,doqsGF2,doG0F3,doevGF3,unrestricted,renormGF,maxSCF_GF,thresh_GF,max_diis_GF, &
|
||||||
if(unrestricted) then
|
dophBSE,TDA,dBSE,dTDA,singlet,triplet,spin_conserved,spin_flip,linGF,eta_GF,regGF, &
|
||||||
|
nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI_MO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb, &
|
||||||
call UG0F2(dophBSE,TDA,dBSE,dTDA,spin_conserved,spin_flip,linGF,eta_GF,regGF, &
|
dipole_int_AO,dipole_int_MO,dipole_int_aa,dipole_int_bb,PHF,cHF,epsHF)
|
||||||
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,epsHF)
|
|
||||||
|
|
||||||
else
|
|
||||||
|
|
||||||
call G0F2(dophBSE,TDA,dBSE,dTDA,singlet,triplet,linGF,eta_GF,regGF, &
|
|
||||||
nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_MO,dipole_int_MO,epsHF)
|
|
||||||
|
|
||||||
end if
|
|
||||||
|
|
||||||
call cpu_time(end_GF)
|
call cpu_time(end_GF)
|
||||||
|
|
||||||
t_GF = end_GF - start_GF
|
t_GF = end_GF - start_GF
|
||||||
@ -455,117 +447,6 @@ program QuAcK
|
|||||||
|
|
||||||
end if
|
end if
|
||||||
|
|
||||||
!------------------------------------------------------------------------
|
|
||||||
! Compute evGF2 electronic binding energies
|
|
||||||
!------------------------------------------------------------------------
|
|
||||||
|
|
||||||
if(doevGF2) then
|
|
||||||
|
|
||||||
call cpu_time(start_GF)
|
|
||||||
|
|
||||||
if(unrestricted) then
|
|
||||||
|
|
||||||
call evUGF2(maxSCF_GF,thresh_GF,n_diis_GF,dophBSE,TDA,dBSE,dTDA,spin_conserved,spin_flip, &
|
|
||||||
eta_GF,regGF,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,cHF,epsHF)
|
|
||||||
|
|
||||||
else
|
|
||||||
|
|
||||||
call evGF2(dophBSE,TDA,dBSE,dTDA,maxSCF_GF,thresh_GF,n_diis_GF, &
|
|
||||||
singlet,triplet,linGF,eta_GF,regGF,nBas,nC,nO,nV,nR,nS,ENuc,EHF, &
|
|
||||||
ERI_MO,dipole_int_MO,epsHF)
|
|
||||||
|
|
||||||
end if
|
|
||||||
|
|
||||||
call cpu_time(end_GF)
|
|
||||||
|
|
||||||
t_GF = end_GF - start_GF
|
|
||||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for GF2 = ',t_GF,' seconds'
|
|
||||||
write(*,*)
|
|
||||||
|
|
||||||
end if
|
|
||||||
|
|
||||||
!------------------------------------------------------------------------
|
|
||||||
! Perform qsGF2 calculation
|
|
||||||
!------------------------------------------------------------------------
|
|
||||||
|
|
||||||
if(doqsGF2) then
|
|
||||||
|
|
||||||
call cpu_time(start_GF)
|
|
||||||
|
|
||||||
if(unrestricted) then
|
|
||||||
|
|
||||||
call qsUGF2(maxSCF_GF,thresh_GF,n_diis_GF,dophBSE,TDA,dBSE,dTDA,spin_conserved,spin_flip,eta_GF,regGF, &
|
|
||||||
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 qsGF2(maxSCF_GF,thresh_GF,n_diis_GF,dophBSE,TDA,dBSE,dTDA,singlet,triplet,eta_GF,regGF,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_GF)
|
|
||||||
|
|
||||||
t_GF = end_GF - start_GF
|
|
||||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for qsGF2 = ',t_GF,' seconds'
|
|
||||||
write(*,*)
|
|
||||||
|
|
||||||
end if
|
|
||||||
|
|
||||||
!------------------------------------------------------------------------
|
|
||||||
! Compute G0F3 electronic binding energies
|
|
||||||
!------------------------------------------------------------------------
|
|
||||||
|
|
||||||
if(doG0F3) then
|
|
||||||
|
|
||||||
call cpu_time(start_GF)
|
|
||||||
|
|
||||||
if(unrestricted) then
|
|
||||||
|
|
||||||
print*,'!!! G0F3 NYI at the unrestricted level !!!'
|
|
||||||
|
|
||||||
else
|
|
||||||
|
|
||||||
call G0F3(renormGF,nBas,nC,nO,nV,nR,ERI_MO,epsHF)
|
|
||||||
|
|
||||||
end if
|
|
||||||
|
|
||||||
call cpu_time(end_GF)
|
|
||||||
|
|
||||||
t_GF = end_GF - start_GF
|
|
||||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for GF3 = ',t_GF,' seconds'
|
|
||||||
write(*,*)
|
|
||||||
|
|
||||||
end if
|
|
||||||
|
|
||||||
!------------------------------------------------------------------------
|
|
||||||
! Compute evGF3 electronic binding energies
|
|
||||||
!------------------------------------------------------------------------
|
|
||||||
|
|
||||||
if(doevGF3) then
|
|
||||||
|
|
||||||
call cpu_time(start_GF)
|
|
||||||
|
|
||||||
if(unrestricted) then
|
|
||||||
|
|
||||||
print*,'!!! evGF3 NYI at the unrestricted level !!!'
|
|
||||||
|
|
||||||
else
|
|
||||||
|
|
||||||
call evGF3(maxSCF_GF,thresh_GF,n_diis_GF,renormGF,nBas,nC,nO,nV,nR,ERI_MO,epsHF)
|
|
||||||
|
|
||||||
end if
|
|
||||||
|
|
||||||
call cpu_time(end_GF)
|
|
||||||
|
|
||||||
t_GF = end_GF - start_GF
|
|
||||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for GF3 = ',t_GF,' seconds'
|
|
||||||
write(*,*)
|
|
||||||
|
|
||||||
end if
|
|
||||||
|
|
||||||
!------------------------------------------------------------------------
|
!------------------------------------------------------------------------
|
||||||
! Perform G0W0 calculatiom
|
! Perform G0W0 calculatiom
|
||||||
!------------------------------------------------------------------------
|
!------------------------------------------------------------------------
|
||||||
@ -601,14 +482,14 @@ program QuAcK
|
|||||||
call cpu_time(start_GW)
|
call cpu_time(start_GW)
|
||||||
if(unrestricted) then
|
if(unrestricted) then
|
||||||
|
|
||||||
call evUGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_W,TDA, &
|
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, &
|
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, &
|
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
|
else
|
||||||
|
|
||||||
call evGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS, &
|
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, &
|
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)
|
nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,epsHF)
|
||||||
end if
|
end if
|
||||||
@ -630,14 +511,14 @@ program QuAcK
|
|||||||
|
|
||||||
if(unrestricted) then
|
if(unrestricted) then
|
||||||
|
|
||||||
call qsUGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_W,TDA, &
|
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, &
|
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, &
|
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)
|
dipole_int_aa,dipole_int_bb,PHF,cHF,epsHF)
|
||||||
|
|
||||||
else
|
else
|
||||||
|
|
||||||
call qsGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS, &
|
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, &
|
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)
|
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)
|
||||||
|
|
||||||
@ -665,7 +546,7 @@ program QuAcK
|
|||||||
|
|
||||||
else
|
else
|
||||||
|
|
||||||
call SRG_qsGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA, &
|
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, &
|
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)
|
dipole_int_AO,dipole_int_MO,PHF,cHF,epsHF)
|
||||||
|
|
||||||
@ -751,7 +632,7 @@ program QuAcK
|
|||||||
|
|
||||||
if(unrestricted) then
|
if(unrestricted) then
|
||||||
|
|
||||||
call evUGTpp(maxSCF_GT,thresh_GT,n_diis_GT,doACFDT,exchange_kernel,doXBS, &
|
call evUGTpp(maxSCF_GT,thresh_GT,max_diis_GT,doACFDT,exchange_kernel,doXBS, &
|
||||||
dophBSE,TDA_T,TDA,dBSE,dTDA,spin_conserved,spin_flip,&
|
dophBSE,TDA_T,TDA,dBSE,dTDA,spin_conserved,spin_flip,&
|
||||||
eta_GT,regGT,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_AO, &
|
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, &
|
ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,dipole_int_aa, &
|
||||||
@ -759,7 +640,7 @@ program QuAcK
|
|||||||
|
|
||||||
else
|
else
|
||||||
|
|
||||||
call evGTpp(maxSCF_GT,thresh_GT,n_diis_GT,doACFDT,exchange_kernel,doXBS, &
|
call evGTpp(maxSCF_GT,thresh_GT,max_diis_GT,doACFDT,exchange_kernel,doXBS, &
|
||||||
dophBSE,TDA_T,TDA,dBSE,dTDA,singlet,triplet,eta_GT,regGT, &
|
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, &
|
nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_AO,ERI_MO,dipole_int_MO, &
|
||||||
PHF,cHF,epsHF)
|
PHF,cHF,epsHF)
|
||||||
@ -784,13 +665,13 @@ program QuAcK
|
|||||||
|
|
||||||
if(unrestricted) then
|
if(unrestricted) then
|
||||||
|
|
||||||
call qsUGTpp(maxSCF_GT,thresh_GT,n_diis_GT,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T, &
|
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,&
|
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,&
|
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)
|
ERI_MO_bbbb,dipole_int_AO,dipole_int_aa,dipole_int_bb,PHF,cHF,epsHF)
|
||||||
else
|
else
|
||||||
|
|
||||||
call qsGTpp(maxSCF_GT,thresh_GT,n_diis_GT,doACFDT,exchange_kernel,doXBS, &
|
call qsGTpp(maxSCF_GT,thresh_GT,max_diis_GT,doACFDT,exchange_kernel,doXBS, &
|
||||||
dophBSE,TDA_T,TDA,dBSE,dTDA,singlet,triplet,eta_GT,regGT, &
|
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, &
|
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)
|
ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,epsHF)
|
||||||
@ -843,7 +724,7 @@ program QuAcK
|
|||||||
|
|
||||||
else
|
else
|
||||||
|
|
||||||
call evGTeh(maxSCF_GT,thresh_GT,n_diis_GT,doACFDT,exchange_kernel,doXBS, &
|
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, &
|
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)
|
nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,epsHF)
|
||||||
end if
|
end if
|
||||||
@ -867,7 +748,7 @@ program QuAcK
|
|||||||
|
|
||||||
else
|
else
|
||||||
|
|
||||||
call qsGTeh(maxSCF_GT,thresh_GT,n_diis_GT,doACFDT,exchange_kernel,doXBS, &
|
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, &
|
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)
|
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)
|
||||||
|
|
||||||
|
Loading…
Reference in New Issue
Block a user