mirror of
https://github.com/QuantumPackage/qp2.git
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s2 complex
This commit is contained in:
Kevin Gasperich
parent
dffd10375b
commit
3982ee4479
@ -1,179 +1,171 @@
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subroutine u_0_S2_u_0_complex(e_0,u_0,n,keys_tmp,Nint,N_st,sze_8)
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subroutine u_0_S2_u_0_complex(e_0,u_0,n,keys_tmp,Nint,N_st,sze_8)
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!todo: modify/implement for complex
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use bitmasks
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print*,irp_here,' not implemented for complex'
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implicit none
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stop -1
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BEGIN_DOC
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! use bitmasks
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! Computes e_0 = <u_0|S2|u_0>/<u_0|u_0>
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! implicit none
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! BEGIN_DOC
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! ! Computes e_0 = <u_0|S2|u_0>/<u_0|u_0>
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! !
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! ! n : number of determinants
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! !
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! END_DOC
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! integer, intent(in) :: n,Nint, N_st, sze_8
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! double precision, intent(out) :: e_0(N_st)
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! double precision, intent(in) :: u_0(sze_8,N_st)
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! integer(bit_kind),intent(in) :: keys_tmp(Nint,2,n)
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!
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!
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! double precision, allocatable :: v_0(:,:)
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! n : number of determinants
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! double precision :: u_dot_u,u_dot_v
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! integer :: i,j
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! allocate (v_0(sze_8,N_st))
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!
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!
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! call S2_u_0_nstates(v_0,u_0,n,keys_tmp,Nint,N_st,sze_8)
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END_DOC
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! do i=1,N_st
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integer, intent(in) :: n,Nint, N_st, sze_8
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! e_0(i) = u_dot_v(v_0(1,i),u_0(1,i),n)/u_dot_u(u_0(1,i),n) + S_z2_Sz
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double precision, intent(out) :: e_0(N_st)
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! enddo
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complex*16, intent(in) :: u_0(sze_8,N_st)
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integer(bit_kind),intent(in) :: keys_tmp(Nint,2,n)
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complex*16, allocatable :: v_0(:,:)
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double precision :: u_dot_u_complex
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complex*16 :: u_dot_v_complex
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integer :: i,j
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allocate (v_0(sze_8,N_st))
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call s2_u_0_nstates_complex(v_0,u_0,n,keys_tmp,Nint,N_st,sze_8)
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do i=1,N_st
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e_0(i) = dble(u_dot_v_complex(u_0(1,i),v_0(1,i),n))/u_dot_u_complex(u_0(1,i),n) + S_z2_Sz
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enddo
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end
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end
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subroutine S2_u_0_complex(v_0,u_0,n,keys_tmp,Nint)
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subroutine S2_u_0_complex(v_0,u_0,n,keys_tmp,Nint)
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!todo: modify/implement for complex
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use bitmasks
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print*,irp_here,' not implemented for complex'
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implicit none
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stop -1
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BEGIN_DOC
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! use bitmasks
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! Computes v_0 = S^2|u_0>
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! implicit none
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!
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! BEGIN_DOC
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! n : number of determinants
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! ! Computes v_0 = S^2|u_0>
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!
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! !
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END_DOC
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! ! n : number of determinants
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integer, intent(in) :: n,Nint
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! !
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complex*16, intent(out) :: v_0(n)
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! END_DOC
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complex*16, intent(in) :: u_0(n)
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! integer, intent(in) :: n,Nint
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integer(bit_kind),intent(in) :: keys_tmp(Nint,2,n)
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! double precision, intent(out) :: v_0(n)
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call s2_u_0_nstates_complex(v_0,u_0,n,keys_tmp,Nint,1,n)
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! double precision, intent(in) :: u_0(n)
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! integer(bit_kind),intent(in) :: keys_tmp(Nint,2,n)
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! call S2_u_0_nstates(v_0,u_0,n,keys_tmp,Nint,1,n)
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end
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end
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subroutine S2_u_0_nstates_complex(v_0,u_0,n,keys_tmp,Nint,N_st,sze_8)
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subroutine S2_u_0_nstates_complex(v_0,u_0,n,keys_tmp,Nint,N_st,sze_8)
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!todo: modify/implement for complex
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use bitmasks
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print*,irp_here,' not implemented for complex'
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implicit none
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stop -1
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BEGIN_DOC
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! use bitmasks
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! Computes v_0 = S^2|u_0>
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! implicit none
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! BEGIN_DOC
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! ! Computes v_0 = S^2|u_0>
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! !
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! ! n : number of determinants
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! !
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! END_DOC
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! integer, intent(in) :: N_st,n,Nint, sze_8
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! double precision, intent(out) :: v_0(sze_8,N_st)
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! double precision, intent(in) :: u_0(sze_8,N_st)
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! integer(bit_kind),intent(in) :: keys_tmp(Nint,2,n)
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! double precision :: s2_tmp
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! double precision, allocatable :: vt(:,:)
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! integer :: i,j,k,l, jj,ii
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! integer :: i0, j0
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!
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!
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! integer, allocatable :: shortcut(:,:), sort_idx(:,:)
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! n : number of determinants
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! integer(bit_kind), allocatable :: sorted(:,:,:), version(:,:,:)
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! integer(bit_kind) :: sorted_i(Nint)
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!
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!
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! integer :: sh, sh2, ni, exa, ext, org_i, org_j, endi, istate
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END_DOC
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!
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integer, intent(in) :: N_st,n,Nint, sze_8
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!
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complex*16, intent(out) :: v_0(sze_8,N_st)
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! ASSERT (Nint > 0)
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complex*16, intent(in) :: u_0(sze_8,N_st)
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! ASSERT (Nint == N_int)
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integer(bit_kind),intent(in) :: keys_tmp(Nint,2,n)
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! ASSERT (n>0)
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double precision :: s2_tmp
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! PROVIDE ref_bitmask_energy
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complex*16, allocatable :: vt(:,:)
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!
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integer :: i,j,k,l, jj,ii
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! allocate (shortcut(0:n+1,2), sort_idx(n,2), sorted(Nint,n,2), version(Nint,n,2))
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integer :: i0, j0
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! v_0 = 0.d0
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!
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integer, allocatable :: shortcut(:,:), sort_idx(:,:)
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! call sort_dets_ab_v(keys_tmp, sorted(1,1,1), sort_idx(1,1), shortcut(0,1), version(1,1,1), n, Nint)
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integer(bit_kind), allocatable :: sorted(:,:,:), version(:,:,:)
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! call sort_dets_ba_v(keys_tmp, sorted(1,1,2), sort_idx(1,2), shortcut(0,2), version(1,1,2), n, Nint)
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integer(bit_kind) :: sorted_i(Nint)
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!
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! !$OMP PARALLEL DEFAULT(NONE) &
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integer :: sh, sh2, ni, exa, ext, org_i, org_j, endi, istate
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! !$OMP PRIVATE(i,s2_tmp,j,k,jj,vt,ii,sh,sh2,ni,exa,ext,org_i,org_j,endi,sorted_i,istate)&
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! !$OMP SHARED(n,u_0,keys_tmp,Nint,v_0,sorted,shortcut,sort_idx,version,N_st,sze_8)
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! allocate(vt(sze_8,N_st))
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ASSERT (Nint > 0)
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! vt = 0.d0
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ASSERT (Nint == N_int)
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!
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ASSERT (n>0)
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! do sh=1,shortcut(0,1)
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PROVIDE ref_bitmask_energy
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! !$OMP DO SCHEDULE(static,1)
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! do sh2=sh,shortcut(0,1)
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allocate (shortcut(0:n+1,2), sort_idx(n,2), sorted(Nint,n,2), version(Nint,n,2))
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! exa = 0
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v_0 = (0.d0,0.d0)
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! do ni=1,Nint
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! exa = exa + popcnt(xor(version(ni,sh,1), version(ni,sh2,1)))
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call sort_dets_ab_v(keys_tmp, sorted(1,1,1), sort_idx(1,1), shortcut(0,1), version(1,1,1), n, Nint)
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! end do
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call sort_dets_ba_v(keys_tmp, sorted(1,1,2), sort_idx(1,2), shortcut(0,2), version(1,1,2), n, Nint)
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! if(exa > 2) then
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! cycle
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!$OMP PARALLEL DEFAULT(NONE) &
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! end if
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!$OMP PRIVATE(i,s2_tmp,j,k,jj,vt,ii,sh,sh2,ni,exa,ext,org_i,org_j,endi,sorted_i,istate)&
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!
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!$OMP SHARED(n,u_0,keys_tmp,Nint,v_0,sorted,shortcut,sort_idx,version,N_st,sze_8)
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! do i=shortcut(sh,1),shortcut(sh+1,1)-1
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allocate(vt(sze_8,N_st))
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! org_i = sort_idx(i,1)
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vt = (0.d0,0.d0)
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! if(sh==sh2) then
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! endi = i-1
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do sh=1,shortcut(0,1)
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! else
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!$OMP DO SCHEDULE(static,1)
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! endi = shortcut(sh2+1,1)-1
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do sh2=sh,shortcut(0,1)
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! end if
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exa = 0
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! do ni=1,Nint
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do ni=1,Nint
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! sorted_i(ni) = sorted(ni,i,1)
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exa = exa + popcnt(xor(version(ni,sh,1), version(ni,sh2,1)))
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! enddo
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end do
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!
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if(exa > 2) then
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! do j=shortcut(sh2,1),endi
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cycle
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! org_j = sort_idx(j,1)
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end if
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! ext = exa
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! do ni=1,Nint
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do i=shortcut(sh,1),shortcut(sh+1,1)-1
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! ext = ext + popcnt(xor(sorted_i(ni), sorted(ni,j,1)))
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org_i = sort_idx(i,1)
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! end do
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if(sh==sh2) then
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! if(ext <= 4) then
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endi = i-1
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! call get_s2(keys_tmp(1,1,org_i),keys_tmp(1,1,org_j),Nint,s2_tmp)
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else
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! do istate=1,N_st
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endi = shortcut(sh2+1,1)-1
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! vt (org_i,istate) = vt (org_i,istate) + s2_tmp*u_0(org_j,istate)
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end if
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! vt (org_j,istate) = vt (org_j,istate) + s2_tmp*u_0(org_i,istate)
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do ni=1,Nint
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! enddo
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sorted_i(ni) = sorted(ni,i,1)
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! endif
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enddo
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! enddo
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! enddo
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do j=shortcut(sh2,1),endi
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! enddo
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org_j = sort_idx(j,1)
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! !$OMP END DO NOWAIT
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ext = exa
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! enddo
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do ni=1,Nint
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!
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ext = ext + popcnt(xor(sorted_i(ni), sorted(ni,j,1)))
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! do sh=1,shortcut(0,2)
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end do
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! !$OMP DO
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if(ext <= 4) then
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! do i=shortcut(sh,2),shortcut(sh+1,2)-1
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call get_s2(keys_tmp(1,1,org_i),keys_tmp(1,1,org_j),Nint,s2_tmp)
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! org_i = sort_idx(i,2)
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do istate=1,N_st
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! do j=shortcut(sh,2),i-1
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vt (org_i,istate) = vt (org_i,istate) + s2_tmp*u_0(org_j,istate)
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! org_j = sort_idx(j,2)
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vt (org_j,istate) = vt (org_j,istate) + s2_tmp*u_0(org_i,istate)
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! ext = 0
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enddo
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! do ni=1,Nint
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endif
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! ext = ext + popcnt(xor(sorted(ni,i,2), sorted(ni,j,2)))
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enddo
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! end do
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enddo
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! if(ext == 4) then
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enddo
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! call get_s2(keys_tmp(1,1,org_i),keys_tmp(1,1,org_j),Nint,s2_tmp)
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!$OMP END DO NOWAIT
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! do istate=1,N_st
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enddo
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! vt (org_i,istate) = vt (org_i,istate) + s2_tmp*u_0(org_j,istate)
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! vt (org_j,istate) = vt (org_j,istate) + s2_tmp*u_0(org_i,istate)
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do sh=1,shortcut(0,2)
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! enddo
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!$OMP DO
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! end if
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do i=shortcut(sh,2),shortcut(sh+1,2)-1
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! end do
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org_i = sort_idx(i,2)
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! end do
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do j=shortcut(sh,2),i-1
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! !$OMP END DO NOWAIT
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org_j = sort_idx(j,2)
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! enddo
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ext = 0
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! !$OMP BARRIER
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do ni=1,Nint
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!
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ext = ext + popcnt(xor(sorted(ni,i,2), sorted(ni,j,2)))
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! do istate=1,N_st
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end do
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! do i=n,1,-1
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if(ext == 4) then
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! !$OMP ATOMIC
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call get_s2(keys_tmp(1,1,org_i),keys_tmp(1,1,org_j),Nint,s2_tmp)
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! v_0(i,istate) = v_0(i,istate) + vt(i,istate)
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do istate=1,N_st
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! enddo
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vt (org_i,istate) = vt (org_i,istate) + s2_tmp*u_0(org_j,istate)
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! enddo
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vt (org_j,istate) = vt (org_j,istate) + s2_tmp*u_0(org_i,istate)
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!
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enddo
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! deallocate(vt)
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end if
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! !$OMP END PARALLEL
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end do
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!
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end do
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! do i=1,n
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!$OMP END DO NOWAIT
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! call get_s2(keys_tmp(1,1,i),keys_tmp(1,1,i),Nint,s2_tmp)
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enddo
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! do istate=1,N_st
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!$OMP BARRIER
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! v_0(i,istate) += s2_tmp * u_0(i,istate)
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! enddo
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do istate=1,N_st
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! enddo
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do i=n,1,-1
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!
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!$OMP ATOMIC
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! deallocate (shortcut, sort_idx, sorted, version)
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v_0(i,istate) = v_0(i,istate) + vt(i,istate)
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enddo
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enddo
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deallocate(vt)
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!$OMP END PARALLEL
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do i=1,n
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call get_s2(keys_tmp(1,1,i),keys_tmp(1,1,i),Nint,s2_tmp)
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do istate=1,N_st
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v_0(i,istate) += s2_tmp * u_0(i,istate)
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enddo
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enddo
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deallocate (shortcut, sort_idx, sorted, version)
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end
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end
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@ -190,19 +182,20 @@ subroutine get_uJ_s2_uI_complex(psi_keys_tmp,psi_coefs_tmp,n,nmax_coefs,nmax_key
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! use bitmasks
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! use bitmasks
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! integer, intent(in) :: n,nmax_coefs,nmax_keys,nstates
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! integer, intent(in) :: n,nmax_coefs,nmax_keys,nstates
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! integer(bit_kind), intent(in) :: psi_keys_tmp(N_int,2,nmax_keys)
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! integer(bit_kind), intent(in) :: psi_keys_tmp(N_int,2,nmax_keys)
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! double precision, intent(in) :: psi_coefs_tmp(nmax_coefs,nstates)
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! complex*16, intent(in) :: psi_coefs_tmp(nmax_coefs,nstates)
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! double precision, intent(out) :: s2(nstates,nstates)
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! complex*16, intent(out) :: s2(nstates,nstates)
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! double precision :: s2_tmp,accu
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! double precision :: s2_tmp
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! complex*16 :: accu
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! integer :: i,j,l,jj,ll,kk
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! integer :: i,j,l,jj,ll,kk
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! integer, allocatable :: idx(:)
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! integer, allocatable :: idx(:)
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! BEGIN_DOC
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! BEGIN_DOC
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! ! returns the matrix elements of S^2 "s2(i,j)" between the "nstates" states
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! ! returns the matrix elements of S^2 "s2(i,j)" between the "nstates" states
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! ! psi_coefs_tmp(:,i) and psi_coefs_tmp(:,j)
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! ! psi_coefs_tmp(:,i) and psi_coefs_tmp(:,j)
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! END_DOC
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! END_DOC
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! s2 = 0.d0
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! s2 = (0.d0,0.d0)
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! do ll = 1, nstates
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! do ll = 1, nstates
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! do jj = 1, nstates
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! do jj = 1, nstates
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! accu = 0.d0
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! accu = (0.d0,0.d0)
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! !$OMP PARALLEL DEFAULT(NONE) &
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! !$OMP PARALLEL DEFAULT(NONE) &
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! !$OMP PRIVATE (i,j,kk,idx,s2_tmp) &
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! !$OMP PRIVATE (i,j,kk,idx,s2_tmp) &
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! !$OMP SHARED (ll,jj,psi_keys_tmp,psi_coefs_tmp,N_int,n,nstates)&
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! !$OMP SHARED (ll,jj,psi_keys_tmp,psi_coefs_tmp,N_int,n,nstates)&
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@ -211,12 +204,12 @@ subroutine get_uJ_s2_uI_complex(psi_keys_tmp,psi_coefs_tmp,n,nmax_coefs,nmax_key
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! !$OMP DO SCHEDULE(dynamic)
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! !$OMP DO SCHEDULE(dynamic)
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! do i = n,1,-1 ! Better OMP scheduling
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! do i = n,1,-1 ! Better OMP scheduling
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! call get_s2(psi_keys_tmp(1,1,i),psi_keys_tmp(1,1,i),N_int,s2_tmp)
|
! call get_s2(psi_keys_tmp(1,1,i),psi_keys_tmp(1,1,i),N_int,s2_tmp)
|
||||||
! accu += psi_coefs_tmp(i,ll) * s2_tmp * psi_coefs_tmp(i,jj)
|
! accu += dconjg(psi_coefs_tmp(i,ll)) * s2_tmp * psi_coefs_tmp(i,jj)
|
||||||
! call filter_connected(psi_keys_tmp,psi_keys_tmp(1,1,i),N_int,i-1,idx)
|
! call filter_connected(psi_keys_tmp,psi_keys_tmp(1,1,i),N_int,i-1,idx)
|
||||||
! do kk=1,idx(0)
|
! do kk=1,idx(0)
|
||||||
! j = idx(kk)
|
! j = idx(kk)
|
||||||
! call get_s2(psi_keys_tmp(1,1,i),psi_keys_tmp(1,1,j),N_int,s2_tmp)
|
! call get_s2(psi_keys_tmp(1,1,i),psi_keys_tmp(1,1,j),N_int,s2_tmp)
|
||||||
! accu += psi_coefs_tmp(i,ll) * s2_tmp * psi_coefs_tmp(j,jj) + psi_coefs_tmp(i,jj) * s2_tmp * psi_coefs_tmp(j,ll)
|
! accu += dconjg(psi_coefs_tmp(i,ll)) * s2_tmp * psi_coefs_tmp(j,jj) + psi_coefs_tmp(i,jj) * s2_tmp * psi_coefs_tmp(j,ll)
|
||||||
! enddo
|
! enddo
|
||||||
! enddo
|
! enddo
|
||||||
! !$OMP END DO
|
! !$OMP END DO
|
||||||
|
|||||||
@ -34,14 +34,12 @@ determinants:
|
|||||||
might be able to combine some providers??
|
might be able to combine some providers??
|
||||||
(done) psi_energy_mono_elec.irp.f
|
(done) psi_energy_mono_elec.irp.f
|
||||||
(done) ref_bitmask.irp.f
|
(done) ref_bitmask.irp.f
|
||||||
(****) s2{,_complex}.irp.f
|
(done?) s2{,_complex}.irp.f
|
||||||
made copies of needed functions for complex
|
remaining functions not needed?
|
||||||
still need to do implementation
|
|
||||||
(done) single_excitations.irp.f
|
(done) single_excitations.irp.f
|
||||||
(done?) single_excitation_two_e.irp.f
|
(done?) single_excitation_two_e.irp.f
|
||||||
(done?) slater_rules.irp.f
|
(done?) slater_rules.irp.f
|
||||||
(done?) slater_rules_wee_mono.irp.f
|
(done?) slater_rules_wee_mono.irp.f
|
||||||
check indices for complex
|
|
||||||
(done) sort_dets_ab.irp.f
|
(done) sort_dets_ab.irp.f
|
||||||
spindeterminants.ezfio_config
|
spindeterminants.ezfio_config
|
||||||
need svd complex?
|
need svd complex?
|
||||||
|
|||||||
Loading…
Reference in New Issue
Block a user