mirror of
https://github.com/LCPQ/quantum_package
synced 2025-01-03 18:16:12 +01:00
removed some unused functions
This commit is contained in:
Yann Garniron
parent
c3bbbd60de
commit
238a5d6dd6
@ -371,107 +371,6 @@ end
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subroutine H_u_0_mrcc_myold(v_0,u_0,H_jj,n,keys_tmp,shortcut,sort_idx,Nint,istate)
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use bitmasks
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implicit none
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BEGIN_DOC
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! Computes v_0 = H|u_0>
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!
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! n : number of determinants
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!
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! H_jj : array of <j|H|j>
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END_DOC
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integer, intent(in) :: n,Nint,istate
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double precision, intent(out) :: v_0(n)
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double precision, intent(in) :: u_0(n)
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double precision, intent(in) :: H_jj(n)
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integer(bit_kind),intent(in) :: keys_tmp(Nint,2,n)
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integer, allocatable :: idx(:)
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double precision :: hij
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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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integer,intent(in) :: shortcut(0:n+1), sort_idx(n)
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integer :: tmp, warp(2,0:n+1), sh, ni
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!
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ASSERT (Nint > 0)
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ASSERT (Nint == N_int)
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ASSERT (n>0)
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PROVIDE ref_bitmask_energy delta_ij
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integer, parameter :: block_size = 157
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!$OMP PARALLEL DEFAULT(NONE) &
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!$OMP PRIVATE(i,hij,j,k,idx,jj,vt,ii,warp,tmp,sh) &
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!$OMP SHARED(n_det_ref,n_det_non_ref,idx_ref,idx_non_ref,n,H_jj,u_0,keys_tmp,Nint,v_0,istate,delta_ij,shortcut,sort_idx)
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!$OMP DO SCHEDULE(static)
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do i=1,n
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v_0(i) = H_jj(i) * u_0(i)
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enddo
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!$OMP END DO
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allocate(idx(0:n), vt(n))
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Vt = 0.d0
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!$OMP DO SCHEDULE(dynamic)
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do sh=1,shortcut(0)
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warp(1,0) = 0
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do ii=1,sh!shortcut(0)
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tmp = 0
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do ni=1,Nint
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tmp = popcnt(xor(keys_tmp(ni,1, shortcut(ii)), keys_tmp(ni,1,shortcut(sh))))
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end do
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if(tmp <= 4) then
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tmp = warp(1,0) + 1
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warp(1,0) = tmp
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warp(1,tmp) = shortcut(ii)
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warp(2,tmp) = shortcut(ii+1)-1
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end if
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end do
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do ii=shortcut(sh),shortcut(sh+1)-1
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idx(0) = ii
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!call filter_connected_davidson_mwen(keys_tmp,shortcut,keys_tmp(1,1,ii),Nint,ii-1,idx)
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call filter_connected_davidson_warp(keys_tmp,warp,keys_tmp(1,1,ii),Nint,ii-1,idx)
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i = sort_idx(ii)
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do jj=1,idx(0)
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j = sort_idx(idx(jj))
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!j = idx(jj)
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if ( (dabs(u_0(j)) > 1.d-7).or.((dabs(u_0(i)) > 1.d-7)) ) then
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call i_H_j(keys_tmp(1,1,idx(jj)),keys_tmp(1,1,ii),Nint,hij)
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vt (i) = vt (i) + hij*u_0(j)
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vt (j) = vt (j) + hij*u_0(i)
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endif
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP DO SCHEDULE(guided)
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do ii=1,n_det_ref
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i = idx_ref(ii)
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do jj = 1, n_det_non_ref
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j = idx_non_ref(jj)
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vt (i) = vt (i) + delta_ij(ii,jj,istate)*u_0(j)
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vt (j) = vt (j) + delta_ij(ii,jj,istate)*u_0(i)
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enddo
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enddo
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!$OMP END DO
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!$OMP CRITICAL
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do i=1,n
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v_0(i) = v_0(i) + vt(i)
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enddo
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!$OMP END CRITICAL
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deallocate(idx,vt)
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!$OMP END PARALLEL
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end
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subroutine H_u_0_mrcc(v_0,u_0,H_jj,n,keys_tmp,Nint,istate)
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use bitmasks
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implicit none
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@ -609,80 +508,3 @@ subroutine H_u_0_mrcc(v_0,u_0,H_jj,n,keys_tmp,Nint,istate)
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!$OMP END PARALLEL
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end
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!
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! subroutine H_u_0_mrcc_org(v_0,u_0,H_jj,n,keys_tmp,Nint,istate)
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! use bitmasks
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! implicit none
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! BEGIN_DOC
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! ! Computes v_0 = H|u_0>
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! !
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! ! n : number of determinants
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! !
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! ! H_jj : array of <j|H|j>
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! END_DOC
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! integer, intent(in) :: n,Nint,istate
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! double precision, intent(out) :: v_0(n)
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! double precision, intent(in) :: u_0(n)
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! double precision, intent(in) :: H_jj(n)
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! integer(bit_kind),intent(in) :: keys_tmp(Nint,2,n)
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! integer, allocatable :: idx(:)
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! double precision :: hij
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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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!
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!
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!
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! ASSERT (Nint > 0)
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! ASSERT (Nint == N_int)
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! ASSERT (n>0)
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! PROVIDE ref_bitmask_energy delta_ij
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! integer, parameter :: block_size = 157
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! !$OMP PARALLEL DEFAULT(NONE) &
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! !$OMP PRIVATE(i,hij,j,k,idx,jj,ii,vt) &
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! !$OMP SHARED(n_det_ref,n_det_non_ref,idx_ref,idx_non_ref,n,H_jj,u_0,keys_tmp,Nint,v_0,istate,delta_ij)
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! !$OMP DO SCHEDULE(static)
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! do i=1,n
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! v_0(i) = H_jj(i) * u_0(i)
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! enddo
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! !$OMP END DO
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! allocate(idx(0:n), vt(n))
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! Vt = 0.d0
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! !$OMP DO SCHEDULE(guided)
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! do i=1,n
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! idx(0) = i
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! call filter_connected_davidson(keys_tmp,keys_tmp(1,1,i),Nint,i-1,idx)
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! do jj=1,idx(0)
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! j = idx(jj)
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! ! if ( (dabs(u_0(j)) > 1.d-7).or.((dabs(u_0(i)) > 1.d-7)) ) then
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! call i_H_j(keys_tmp(1,1,j),keys_tmp(1,1,i),Nint,hij)
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! hij = hij
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! vt (i) = vt (i) + hij*u_0(j)
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! vt (j) = vt (j) + hij*u_0(i)
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! ! endif
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! enddo
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! enddo
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! !$OMP END DO
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!
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! !$OMP DO SCHEDULE(guided)
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! do ii=1,n_det_ref
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! i = idx_ref(ii)
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! do jj = 1, n_det_non_ref
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! j = idx_non_ref(jj)
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! vt (i) = vt (i) + delta_ij(ii,jj,istate)*u_0(j)
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! vt (j) = vt (j) + delta_ij(ii,jj,istate)*u_0(i)
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! enddo
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! enddo
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! !$OMP END DO
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! !$OMP CRITICAL
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! do i=1,n
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! v_0(i) = v_0(i) + vt(i)
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! enddo
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! !$OMP END CRITICAL
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! deallocate(idx,vt)
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! !$OMP END PARALLEL
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! end
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@ -122,7 +122,6 @@ end subroutine
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subroutine sort_dets_ba_v(key_in, key_out, idx, shortcut, version, N_key, Nint)
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use bitmasks
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implicit none
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integer(bit_kind),intent(in) :: key_in(Nint,2,N_key)
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@ -215,127 +215,3 @@ subroutine get_s2_u0(psi_keys_tmp,psi_coefs_tmp,n,nmax,s2)
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end
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! subroutine get_s2_u0(psi_keys_tmp,psi_coefs_tmp,n,nmax,s2)
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! implicit none
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! use bitmasks
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! integer(bit_kind), intent(in) :: psi_keys_tmp(N_int,2,nmax)
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! integer, intent(in) :: n,nmax
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! double precision, intent(in) :: psi_coefs_tmp(nmax)
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! double precision, intent(out) :: s2
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! double precision :: s2_tmp
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! integer :: i,j,l,jj,ii
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! integer, allocatable :: idx(:)
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!
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! integer(bit_kind) :: psi_keys_srt(N_int,2,n)
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! integer :: shortcut(0:n+1), sort_idx(n), warp(2,0:n+1), ni, sh, tmp
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! integer :: mon, bie, egz
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!
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!
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! psi_keys_srt(:,:,:) = psi_keys_tmp(:,:,:)
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! call sort_dets_ab(psi_keys_srt, sort_idx, shortcut, n, N_int)
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!
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! s2 = 0.d0
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! !$OMP PARALLEL DEFAULT(NONE) &
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! !$OMP PRIVATE(i,j,s2_tmp,idx,warp,tmp,mon,bie,egz) &
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! !$OMP SHARED(n,psi_coefs_tmp,psi_keys_tmp,N_int,davidson_threshold,shortcut,psi_keys_srt,sort_idx)&
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! !$OMP REDUCTION(+:s2)
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! allocate(idx(0:n))
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! !$OMP DO SCHEDULE(dynamic)
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!
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! do sh=1,shortcut(0)
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! mon = 0
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! bie = 0
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!
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! warp(1,0) = 0
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! do ii=1,sh!shortcut(0)
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! tmp = 0
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! do ni=1,N_int
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! tmp += popcnt(xor(psi_keys_tmp(ni,1, shortcut(ii)), psi_keys_tmp(ni,1,shortcut(sh))))
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! end do
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! egz = tmp
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! if(tmp <= 4) then
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! tmp = warp(1,0) + 1
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! warp(1,0) = tmp
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! warp(1,tmp) = shortcut(ii)
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! warp(2,tmp) = shortcut(ii+1)-1
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! if(egz == 4) then
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! bie = bie + shortcut(ii+1) - shortcut(ii)
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! else
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! mon = mon + shortcut(ii+1) - shortcut(ii)
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! end if
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! end if
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! end do
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!
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! if(shortcut(sh+1) - shortcut(sh) /= 1) then
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! print *, shortcut(sh+1) - shortcut(sh), shortcut(sh+1), mon, bie
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! end if
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!
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! do ii=shortcut(sh),shortcut(sh+1)-1
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! !do ii=1,n
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! idx(0) = ii
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! call filter_connected_davidson_warp(psi_keys_srt,warp,psi_keys_srt(1,1,ii),N_int,ii-1,idx)
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! i = sort_idx(ii)
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! do jj=1,idx(0)
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! j = sort_idx(idx(jj))
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! if ( dabs(psi_coefs_tmp(j)) + dabs(psi_coefs_tmp(i)) &
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! > davidson_threshold ) then
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! call get_s2(psi_keys_srt(1,1,ii),psi_keys_srt(1,1,idx(jj)),s2_tmp,N_int)
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! s2 = s2 + psi_coefs_tmp(i)*psi_coefs_tmp(j)*s2_tmp
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! endif
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! enddo
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! end do
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! enddo
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! !$OMP END DO
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! deallocate(idx)
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! !$OMP END PARALLEL
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! s2 = s2+s2
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! do i=1,n
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! call get_s2(psi_keys_srt(1,1,sort_idx(i)),psi_keys_srt(1,1,sort_idx(i)),s2_tmp,N_int)
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! s2 = s2 + psi_coefs_tmp(i)*psi_coefs_tmp(i)*s2_tmp
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! enddo
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! s2 = s2 + S_z2_Sz
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! end
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!
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! subroutine get_s2_u0_org(psi_keys_tmp,psi_coefs_tmp,n,nmax,s2)
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! implicit none
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! use bitmasks
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! integer(bit_kind), intent(in) :: psi_keys_tmp(N_int,2,nmax)
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! integer, intent(in) :: n,nmax
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! double precision, intent(in) :: psi_coefs_tmp(nmax)
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! double precision, intent(out) :: s2
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! double precision :: s2_tmp
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! integer :: i,j,l,jj
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! integer, allocatable :: idx(:)
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! s2 = 0.d0
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! !$OMP PARALLEL DEFAULT(NONE) &
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! !$OMP PRIVATE(i,j,s2_tmp,idx) &
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! !$OMP SHARED(n,psi_coefs_tmp,psi_keys_tmp,N_int,davidson_threshold)&
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! !$OMP REDUCTION(+:s2)
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! allocate(idx(0:n))
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! !$OMP DO SCHEDULE(dynamic)
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! do i=1,n
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! idx(0) = i
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! call filter_connected_davidson(psi_keys_tmp,psi_keys_tmp(1,1,i),N_int,i-1,idx)
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! do jj=1,idx(0)
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! j = idx(jj)
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! if ( dabs(psi_coefs_tmp(j)) + dabs(psi_coefs_tmp(i)) &
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! > davidson_threshold ) then
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! call get_s2(psi_keys_tmp(1,1,i),psi_keys_tmp(1,1,j),s2_tmp,N_int)
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! s2 = s2 + psi_coefs_tmp(i)*psi_coefs_tmp(j)*s2_tmp
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! endif
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! enddo
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! enddo
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! !$OMP END DO
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! deallocate(idx)
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! !$OMP END PARALLEL
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! s2 = s2+s2
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! do i=1,n
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! call get_s2(psi_keys_tmp(1,1,i),psi_keys_tmp(1,1,i),s2_tmp,N_int)
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! s2 = s2 + psi_coefs_tmp(i)*psi_coefs_tmp(i)*s2_tmp
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! enddo
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! s2 = s2 + S_z2_Sz
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! end
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!
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@ -1299,247 +1299,4 @@ subroutine H_u_0(v_0,u_0,H_jj,n,keys_tmp,shortcut,sort_idx,Nint)
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enddo
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end
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!
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! subroutine H_u_0_org(v_0,u_0,H_jj,n,keys_tmp,Nint)
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! use bitmasks
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! implicit none
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! BEGIN_DOC
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! ! Computes v_0 = H|u_0>
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! !
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! ! n : number of determinants
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! !
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! ! H_jj : array of <j|H|j>
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! END_DOC
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! integer, intent(in) :: n,Nint
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! double precision, intent(out) :: v_0(n)
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! double precision, intent(in) :: u_0(n)
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! double precision, intent(in) :: H_jj(n)
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! integer(bit_kind),intent(in) :: keys_tmp(Nint,2,n)
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! integer, allocatable :: idx(:)
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! double precision :: hij
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! double precision, allocatable :: vt(:)
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! integer :: i,j,k,l, jj,ii,sh
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! integer :: i0, j0
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!
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!
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!
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! ASSERT (Nint > 0)
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! ASSERT (Nint == N_int)
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! ASSERT (n>0)
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! PROVIDE ref_bitmask_energy
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! !$OMP PARALLEL DEFAULT(NONE) &
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! !$OMP PRIVATE(i,hij,j,k,idx,jj,vt,ii) &
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! !$OMP SHARED(n,H_jj,u_0,keys_tmp,Nint,v_0,davidson_threshold)
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! allocate(idx(0:n), vt(n))
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! Vt = 0.d0
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! v_0 = 0.d0
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! !$OMP DO SCHEDULE(guided)
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!
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!
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!
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!
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!
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! do ii=1,n
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! idx(0) = ii
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! i = ii
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! call filter_connected_davidson(keys_tmp,keys_tmp(1,1,ii),Nint,ii-1,idx)
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!
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! do jj=1,idx(0)
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! j = idx(jj)
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! if ( dabs(u_0(j)) + dabs(u_0(i)) > davidson_threshold ) then
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! call i_H_j(keys_tmp(1,1,idx(jj)),keys_tmp(1,1,ii),Nint,hij)
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! vt (i) = vt (i) + hij*u_0(j)
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! vt (j) = vt (j) + hij*u_0(i)
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! endif
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! enddo
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! enddo
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!
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! !$OMP END DO
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! !$OMP CRITICAL
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! do i=1,n
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! v_0(i) = v_0(i) + vt(i)
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! enddo
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! !$OMP END CRITICAL
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! deallocate(idx,vt)
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! !$OMP END PARALLEL
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! do i=1,n
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! v_0(i) += H_jj(i) * u_0(i)
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! enddo
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! end
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!
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BEGIN_PROVIDER [ integer, N_con_int ]
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implicit none
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BEGIN_DOC
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! Number of integers to represent the connections between determinants
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END_DOC
|
||||
N_con_int = 1 + ishft(N_det-1,-11)
|
||||
END_PROVIDER
|
||||
|
||||
! BEGIN_PROVIDER [ integer*8, det_connectionsqsd, (N_con_int,N_det) ]
|
||||
! implicit none
|
||||
! BEGIN_DOC
|
||||
! ! Build connection proxy between determinants
|
||||
! END_DOC
|
||||
! integer :: i,j
|
||||
! integer :: degree
|
||||
! integer :: j_int, j_k, j_l
|
||||
! integer, allocatable :: idx(:)
|
||||
! integer :: thread_num
|
||||
! integer :: omp_get_thread_num
|
||||
!
|
||||
! PROVIDE progress_bar
|
||||
!
|
||||
! print *,"totolabanane"
|
||||
!
|
||||
! call start_progress(N_det,'Det connections',0.d0)
|
||||
!
|
||||
! select case(N_int)
|
||||
!
|
||||
! case(1)
|
||||
!
|
||||
!
|
||||
! !$OMP PARALLEL DEFAULT (NONE) &
|
||||
! !$OMP SHARED(N_det, N_con_int, psi_det,N_int, det_connections, &
|
||||
! !$OMP progress_bar,progress_value)&
|
||||
! !$OMP PRIVATE(i,j_int,j_k,j_l,j,degree,idx,thread_num)
|
||||
!
|
||||
! !$ thread_num = omp_get_thread_num()
|
||||
! allocate (idx(0:N_det))
|
||||
! !$OMP DO SCHEDULE(guided)
|
||||
! do i=1,N_det
|
||||
! if (thread_num == 0) then
|
||||
! progress_bar(1) = i
|
||||
! progress_value = dble(i)
|
||||
! endif
|
||||
! do j_int=1,N_con_int
|
||||
! det_connections(j_int,i) = 0_8
|
||||
! j_k = ishft(j_int-1,11)
|
||||
! do j_l = j_k,min(j_k+2047,N_det), 32
|
||||
! do j = j_l+1,min(j_l+32,i)
|
||||
! degree = popcnt(xor( psi_det(1,1,i),psi_det(1,1,j))) + &
|
||||
! popcnt(xor( psi_det(1,2,i),psi_det(1,2,j)))
|
||||
! if (degree < 5) then
|
||||
! det_connections(j_int,i) = ibset( det_connections(j_int,i), iand(63,ishft(j_l,-5)) )
|
||||
! exit
|
||||
! endif
|
||||
! enddo
|
||||
! enddo
|
||||
! enddo
|
||||
! enddo
|
||||
! !$OMP ENDDO
|
||||
! deallocate(idx)
|
||||
! !$OMP END PARALLEL
|
||||
!
|
||||
! case(2)
|
||||
!
|
||||
! !$OMP PARALLEL DEFAULT (NONE) &
|
||||
! !$OMP SHARED(N_det, N_con_int, psi_det,N_int, det_connections,&
|
||||
! !$OMP progress_bar,progress_value)&
|
||||
! !$OMP PRIVATE(i,j_int,j_k,j_l,j,degree,idx,thread_num)
|
||||
! !$ thread_num = omp_get_thread_num()
|
||||
! allocate (idx(0:N_det))
|
||||
! !$OMP DO SCHEDULE(guided)
|
||||
! do i=1,N_det
|
||||
! if (thread_num == 0) then
|
||||
! progress_bar(1) = i
|
||||
! progress_value = dble(i)
|
||||
! endif
|
||||
! do j_int=1,N_con_int
|
||||
! det_connections(j_int,i) = 0_8
|
||||
! j_k = ishft(j_int-1,11)
|
||||
! do j_l = j_k,min(j_k+2047,N_det), 32
|
||||
! do j = j_l+1,min(j_l+32,i)
|
||||
! degree = popcnt(xor( psi_det(1,1,i),psi_det(1,1,j))) + &
|
||||
! popcnt(xor( psi_det(1,2,i),psi_det(1,2,j))) + &
|
||||
! popcnt(xor( psi_det(2,1,i),psi_det(2,1,j))) + &
|
||||
! popcnt(xor( psi_det(2,2,i),psi_det(2,2,j)))
|
||||
! if (degree < 5) then
|
||||
! det_connections(j_int,i) = ibset( det_connections(j_int,i), iand(63,ishft(j_l,-5)) )
|
||||
! exit
|
||||
! endif
|
||||
! enddo
|
||||
! enddo
|
||||
! enddo
|
||||
! enddo
|
||||
! !$OMP ENDDO
|
||||
! deallocate(idx)
|
||||
! !$OMP END PARALLEL
|
||||
!
|
||||
! case(3)
|
||||
!
|
||||
! !$OMP PARALLEL DEFAULT (NONE) &
|
||||
! !$OMP SHARED(N_det, N_con_int, psi_det,N_int, det_connections,&
|
||||
! !$OMP progress_bar,progress_value)&
|
||||
! !$OMP PRIVATE(i,j_int,j_k,j_l,j,degree,idx,thread_num)
|
||||
! !$ thread_num = omp_get_thread_num()
|
||||
! allocate (idx(0:N_det))
|
||||
! !$OMP DO SCHEDULE(guided)
|
||||
! do i=1,N_det
|
||||
! if (thread_num == 0) then
|
||||
! progress_bar(1) = i
|
||||
! progress_value = dble(i)
|
||||
! endif
|
||||
! do j_int=1,N_con_int
|
||||
! det_connections(j_int,i) = 0_8
|
||||
! j_k = ishft(j_int-1,11)
|
||||
! do j_l = j_k,min(j_k+2047,N_det), 32
|
||||
! do j = j_l+1,min(j_l+32,i)
|
||||
! degree = popcnt(xor( psi_det(1,1,i),psi_det(1,1,j))) + &
|
||||
! popcnt(xor( psi_det(1,2,i),psi_det(1,2,j))) + &
|
||||
! popcnt(xor( psi_det(2,1,i),psi_det(2,1,j))) + &
|
||||
! popcnt(xor( psi_det(2,2,i),psi_det(2,2,j))) + &
|
||||
! popcnt(xor( psi_det(3,1,i),psi_det(3,1,j))) + &
|
||||
! popcnt(xor( psi_det(3,2,i),psi_det(3,2,j)))
|
||||
! if (degree < 5) then
|
||||
! det_connections(j_int,i) = ibset( det_connections(j_int,i), iand(63,ishft(j_l,-5)) )
|
||||
! exit
|
||||
! endif
|
||||
! enddo
|
||||
! enddo
|
||||
! enddo
|
||||
! enddo
|
||||
! !$OMP ENDDO
|
||||
! deallocate(idx)
|
||||
! !$OMP END PARALLEL
|
||||
!
|
||||
! case default
|
||||
!
|
||||
!
|
||||
! !$OMP PARALLEL DEFAULT (NONE) &
|
||||
! !$OMP SHARED(N_det, N_con_int, psi_det,N_int, det_connections,&
|
||||
! !$OMP progress_bar,progress_value)&
|
||||
! !$OMP PRIVATE(i,j_int,j_k,j_l,j,degree,idx,thread_num)
|
||||
! !$ thread_num = omp_get_thread_num()
|
||||
! allocate (idx(0:N_det))
|
||||
! !$OMP DO SCHEDULE(guided)
|
||||
! do i=1,N_det
|
||||
! if (thread_num == 0) then
|
||||
! progress_bar(1) = i
|
||||
! progress_value = dble(i)
|
||||
! endif
|
||||
! do j_int=1,N_con_int
|
||||
! det_connections(j_int,i) = 0_8
|
||||
! j_k = ishft(j_int-1,11)
|
||||
! do j_l = j_k,min(j_k+2047,N_det), 32
|
||||
! do j = j_l+1,min(j_l+32,i)
|
||||
! !DIR$ FORCEINLINE
|
||||
! call get_excitation_degree(psi_det(1,1,i),psi_det(1,1,j),degree,N_int)
|
||||
! if (degree < 3) then
|
||||
! det_connections(j_int,i) = ibset( det_connections(j_int,i), iand(63,ishft(j_l,-5)) )
|
||||
! exit
|
||||
! endif
|
||||
! enddo
|
||||
! enddo
|
||||
! enddo
|
||||
! enddo
|
||||
! !$OMP ENDDO
|
||||
! deallocate(idx)
|
||||
! !$OMP END PARALLEL
|
||||
!
|
||||
! end select
|
||||
! call stop_progress
|
||||
!
|
||||
! END_PROVIDER
|
||||
|
||||
|
||||
Loading…
Reference in New Issue
Block a user