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https://github.com/LCPQ/quantum_package
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Working on Davdison
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@ -1,618 +1,3 @@
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subroutine u_0_H_u_0(e_0,u_0,n,keys_tmp,Nint,N_st,sze_8)
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use bitmasks
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implicit none
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BEGIN_DOC
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! Computes e_0 = <u_0|H|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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double precision, allocatable :: H_jj(:), v_0(:,:)
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double precision :: u_dot_u,u_dot_v,diag_H_mat_elem
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integer :: i,j
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allocate (H_jj(n), v_0(sze_8,N_st))
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do i = 1, n
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H_jj(i) = diag_H_mat_elem(keys_tmp(1,1,i),Nint)
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enddo
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call H_u_0_nstates(v_0,u_0,H_jj,n,keys_tmp,Nint,N_st,sze_8)
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do i=1,N_st
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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)
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enddo
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deallocate (H_jj, v_0)
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end
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subroutine H_u_0_nstates(v_0,u_0,H_jj,n,keys_tmp,Nint,N_st,sze_8)
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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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!
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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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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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double precision :: hij,s2
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double precision, allocatable :: vt(:,:), ut(:,:), st(:,:)
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integer :: i,j,k,l, jj,ii
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integer :: i0, j0
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integer, allocatable :: shortcut(:,:), sort_idx(:,:)
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integer(bit_kind), allocatable :: sorted(:,:,:), version(:,:,:)
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integer(bit_kind) :: sorted_i(Nint)
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integer :: sh, sh2, ni, exa, ext, org_i, org_j, endi, istate
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integer :: N_st_8
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integer, external :: align_double
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!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: vt, ut, st
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N_st_8 = align_double(N_st)
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ASSERT (Nint > 0)
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ASSERT (Nint == N_int)
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ASSERT (n>0)
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PROVIDE ref_bitmask_energy
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allocate (shortcut(0:n+1,2), sort_idx(n,2), sorted(Nint,n,2), version(Nint,n,2))
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allocate( ut(N_st_8,n))
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v_0 = 0.d0
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call sort_dets_ab_v(keys_tmp, sorted(1,1,1), sort_idx(1,1), shortcut(0,1), version(1,1,1), n, Nint)
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call sort_dets_ba_v(keys_tmp, sorted(1,1,2), sort_idx(1,2), shortcut(0,2), version(1,1,2), n, Nint)
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!$OMP PARALLEL DEFAULT(NONE) &
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!$OMP PRIVATE(i,hij,s2,j,k,jj,vt,st,ii,sh,sh2,ni,exa,ext,org_i,org_j,endi,sorted_i,istate)&
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!$OMP SHARED(n,keys_tmp,ut,Nint,u_0,v_0,sorted,shortcut,sort_idx,version,N_st,N_st_8)
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allocate(vt(N_st_8,n),st(N_st_8,n))
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Vt = 0.d0
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St = 0.d0
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!$OMP DO
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do i=1,n
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do istate=1,N_st
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ut(istate,i) = u_0(sort_idx(i,2),istate)
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enddo
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enddo
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!$OMP END DO
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!$OMP DO SCHEDULE(static,1)
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do sh=1,shortcut(0,2)
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do i=shortcut(sh,2),shortcut(sh+1,2)-1
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org_i = sort_idx(i,2)
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do j=shortcut(sh,2),shortcut(sh+1,2)-1
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org_j = sort_idx(j,2)
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ext = popcnt(xor(sorted(1,i,2), sorted(1,j,2)))
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if (ext > 4) cycle
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do ni=2,Nint
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ext = ext + popcnt(xor(sorted(ni,i,2), sorted(ni,j,2)))
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if (ext > 4) exit
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end do
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if(ext == 4) then
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call i_h_j (keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,hij)
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call get_s2(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,s2)
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do istate=1,n_st
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vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,j)
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st (istate,org_i) = st (istate,org_i) + s2*ut(istate,j)
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enddo
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end if
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end do
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end do
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enddo
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!$OMP END DO
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!$OMP DO
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do i=1,n
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do istate=1,N_st
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ut(istate,i) = u_0(sort_idx(i,1),istate)
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enddo
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enddo
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!$OMP END DO
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!$OMP DO SCHEDULE(static,1)
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do sh=1,shortcut(0,1)
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do sh2=1,shortcut(0,1)
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if (sh==sh2) cycle
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exa = 0
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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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end do
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if(exa > 2) then
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cycle
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end if
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do i=shortcut(sh,1),shortcut(sh+1,1)-1
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org_i = sort_idx(i,1)
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do ni=1,Nint
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sorted_i(ni) = sorted(ni,i,1)
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enddo
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do j=shortcut(sh2,1),shortcut(sh2+1,1)-1
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ext = exa + popcnt(xor(sorted_i(1), sorted(1,j,1)))
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if (ext > 4) cycle
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do ni=2,Nint
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ext = ext + popcnt(xor(sorted_i(ni), sorted(ni,j,1)))
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if (ext > 4) exit
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end do
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if(ext <= 4) then
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org_j = sort_idx(j,1)
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call i_h_j (keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,hij)
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if (hij /= 0.d0) then
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do istate=1,n_st
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vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,j)
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enddo
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endif
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if (ext /= 2) then
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call get_s2(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,s2)
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if (s2 /= 0.d0) then
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do istate=1,n_st
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st (istate,org_i) = st (istate,org_i) + s2*ut(istate,j)
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enddo
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endif
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endif
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endif
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enddo
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enddo
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enddo
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exa = 0
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do i=shortcut(sh,1),shortcut(sh+1,1)-1
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org_i = sort_idx(i,1)
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do ni=1,Nint
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sorted_i(ni) = sorted(ni,i,1)
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enddo
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do j=shortcut(sh,1),i-1
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ext = exa + popcnt(xor(sorted_i(1), sorted(1,j,1)))
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if (ext > 4) cycle
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do ni=2,Nint
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ext = ext + popcnt(xor(sorted_i(ni), sorted(ni,j,1)))
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if (ext > 4) exit
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end do
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if(ext <= 4) then
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org_j = sort_idx(j,1)
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call i_h_j (keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,hij)
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if (hij /= 0.d0) then
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do istate=1,n_st
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vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,j)
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enddo
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endif
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if (ext /= 2) then
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call get_s2(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,s2)
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if (s2 /= 0.d0) then
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do istate=1,n_st
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st (istate,org_i) = st (istate,org_i) + s2*ut(istate,j)
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enddo
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endif
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endif
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endif
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enddo
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do j=i+1,shortcut(sh+1,1)-1
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if (i==j) cycle
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ext = exa + popcnt(xor(sorted_i(1), sorted(1,j,1)))
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if (ext > 4) cycle
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do ni=2,Nint
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ext = ext + popcnt(xor(sorted_i(ni), sorted(ni,j,1)))
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if (ext > 4) exit
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end do
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if(ext <= 4) then
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org_j = sort_idx(j,1)
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call i_h_j (keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,hij)
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if (hij /= 0.d0) then
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do istate=1,n_st
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vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,j)
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enddo
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endif
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if (ext /= 2) then
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call get_s2(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,s2)
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if (s2 /= 0.d0) then
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do istate=1,n_st
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st (istate,org_i) = st (istate,org_i) + s2*ut(istate,j)
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enddo
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endif
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endif
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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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do istate=1,N_st
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do i=1,n
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!$OMP ATOMIC
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v_0(i,istate) = v_0(i,istate) + vt(istate,i)
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enddo
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enddo
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deallocate(vt,st)
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!$OMP END PARALLEL
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do istate=1,N_st
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do i=1,n
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v_0(i,istate) = v_0(i,istate) + H_jj(i) * u_0(i,istate)
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enddo
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enddo
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deallocate (shortcut, sort_idx, sorted, version, ut)
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end
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BEGIN_PROVIDER [ double precision, psi_energy, (N_states) ]
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implicit none
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BEGIN_DOC
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! Energy of the current wave function
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END_DOC
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call u_0_H_u_0(psi_energy,psi_coef,N_det,psi_det,N_int,N_states,psi_det_size)
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END_PROVIDER
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subroutine H_S2_u_0_nstates_zmq(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8,update_dets)
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use omp_lib
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use bitmasks
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use f77_zmq
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implicit none
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BEGIN_DOC
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! Computes v_0 = H|u_0> and s_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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! H_jj : array of <j|H|j>
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!
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! S2_jj : array of <j|S^2|j>
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END_DOC
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integer, intent(in) :: N_st,n,Nint, sze_8, update_dets
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double precision, intent(out) :: v_0(sze_8,N_st), s_0(sze_8,N_st)
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double precision, intent(in) :: u_0(sze_8,N_st)
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double precision, intent(in) :: H_jj(n), S2_jj(n)
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integer(bit_kind),intent(in) :: keys_tmp(Nint,2,n)
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double precision :: hij,s2
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integer :: i,j,k,l, jj,ii
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integer :: i0, j0, ithread
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integer(bit_kind) :: sorted_i(Nint)
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integer :: sh, sh2, ni, exa, ext, org_i, org_j, endi, istate
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integer :: N_st_8
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integer, external :: align_double
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integer :: blockb2, istep
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double precision :: ave_workload, workload, target_workload_inv
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integer(ZMQ_PTR) :: handler
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if(N_st /= N_states_diag .or. sze_8 < N_det) stop "assert fail in H_S2_u_0_nstates"
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N_st_8 = N_st ! align_double(N_st)
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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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v_0 = 0.d0
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s_0 = 0.d0
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call davidson_init(handler,keys_tmp,u_0,size(u_0,1),n,N_st,update_dets)
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ave_workload = 0.d0
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do sh=1,shortcut_(0,1)
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ave_workload += shortcut_(0,1)
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ave_workload += (shortcut_(sh+1,1) - shortcut_(sh,1))**2
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do i=sh, shortcut_(0,2), shortcut_(0,1)
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do j=i, min(i, shortcut_(0,2))
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ave_workload += (shortcut_(j+1,2) - shortcut_(j, 2))**2
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end do
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end do
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enddo
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ave_workload = ave_workload/dble(shortcut_(0,1))
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target_workload_inv = 0.01d0/ave_workload
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PROVIDE nproc
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character(len=:), allocatable :: task
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task = repeat(' ', iposmax)
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character(32) :: tmp_task
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integer :: ipos, iposmax
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iposmax = shortcut_(0,1)+32
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ipos = 1
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do sh=1,shortcut_(0,1),1
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workload = shortcut_(0,1)+dble(shortcut_(sh+1,1) - shortcut_(sh,1))**2
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do i=sh, shortcut_(0,2), shortcut_(0,1)
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do j=i, min(i, shortcut_(0,2))
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workload += (shortcut_(j+1,2) - shortcut_(j, 2))**2
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end do
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end do
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! istep = 1+ int(workload*target_workload_inv)
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istep = 1
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do blockb2=0, istep-1
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write(tmp_task,'(3(I9,1X),''|'',1X)') sh, blockb2, istep
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task = task//tmp_task
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ipos += 32
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if (ipos+32 > iposmax) then
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call add_task_to_taskserver(handler, trim(task))
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ipos=1
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task = ''
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endif
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enddo
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enddo
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if (ipos>1) then
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call add_task_to_taskserver(handler, trim(task))
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endif
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!$OMP PARALLEL NUM_THREADS(nproc+2) PRIVATE(ithread)
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ithread = omp_get_thread_num()
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if (ithread == 0 ) then
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call zmq_set_running(handler)
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call davidson_run(handler, v_0, s_0, size(v_0,1))
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else if (ithread == 1 ) then
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call davidson_miniserver_run (update_dets)
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else
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call davidson_slave_inproc(ithread)
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endif
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!$OMP END PARALLEL
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call end_parallel_job(handler, 'davidson')
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do istate=1,N_st
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do i=1,n
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v_0(i,istate) = v_0(i,istate) + H_jj(i) * u_0(i,istate)
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s_0(i,istate) = s_0(i,istate) + s2_jj(i)* u_0(i,istate)
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enddo
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enddo
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end
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subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
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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> and s_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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! H_jj : array of <j|H|j>
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!
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! S2_jj : array of <j|S^2|j>
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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), s_0(sze_8,N_st)
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double precision, intent(in) :: u_0(sze_8,N_st)
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double precision, intent(in) :: H_jj(n), S2_jj(n)
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integer(bit_kind),intent(in) :: keys_tmp(Nint,2,n)
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double precision :: hij,s2
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double precision, allocatable :: vt(:,:), ut(:,:), st(:,:)
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integer :: i,j,k,l, jj,ii
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integer :: i0, j0
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integer, allocatable :: shortcut(:,:), sort_idx(:,:)
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integer(bit_kind), allocatable :: sorted(:,:,:), version(:,:,:)
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integer(bit_kind) :: sorted_i(Nint)
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integer :: sh, sh2, ni, exa, ext, org_i, org_j, endi, istate
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integer :: N_st_8
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|
||||
integer, external :: align_double
|
||||
|
||||
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: vt, ut, st
|
||||
|
||||
N_st_8 = align_double(N_st)
|
||||
|
||||
ASSERT (Nint > 0)
|
||||
ASSERT (Nint == N_int)
|
||||
ASSERT (n>0)
|
||||
PROVIDE ref_bitmask_energy
|
||||
|
||||
allocate (shortcut(0:n+1,2), sort_idx(n,2), sorted(Nint,n,2), version(Nint,n,2))
|
||||
allocate( ut(N_st_8,n))
|
||||
|
||||
v_0 = 0.d0
|
||||
s_0 = 0.d0
|
||||
|
||||
call sort_dets_ab_v(keys_tmp, sorted(1,1,1), sort_idx(1,1), shortcut(0,1), version(1,1,1), n, Nint)
|
||||
call sort_dets_ba_v(keys_tmp, sorted(1,1,2), sort_idx(1,2), shortcut(0,2), version(1,1,2), n, Nint)
|
||||
|
||||
!$OMP PARALLEL DEFAULT(NONE) &
|
||||
!$OMP PRIVATE(i,hij,s2,j,k,jj,vt,st,ii,sh,sh2,ni,exa,ext,org_i,org_j,endi,sorted_i,istate)&
|
||||
!$OMP SHARED(n,keys_tmp,ut,Nint,u_0,v_0,s_0,sorted,shortcut,sort_idx,version,N_st,N_st_8)
|
||||
allocate(vt(N_st_8,n),st(N_st_8,n))
|
||||
Vt = 0.d0
|
||||
St = 0.d0
|
||||
|
||||
!$OMP DO
|
||||
do i=1,n
|
||||
do istate=1,N_st
|
||||
ut(istate,i) = u_0(sort_idx(i,2),istate)
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
|
||||
!$OMP DO SCHEDULE(static,4)
|
||||
do sh=1,shortcut(0,2)
|
||||
do i=shortcut(sh,2),shortcut(sh+1,2)-1
|
||||
org_i = sort_idx(i,2)
|
||||
do j=shortcut(sh,2),shortcut(sh+1,2)-1
|
||||
org_j = sort_idx(j,2)
|
||||
ext = popcnt(xor(sorted(1,i,2), sorted(1,j,2)))
|
||||
if (ext > 4) cycle
|
||||
do ni=2,Nint
|
||||
ext = ext + popcnt(xor(sorted(ni,i,2), sorted(ni,j,2)))
|
||||
if (ext > 4) exit
|
||||
end do
|
||||
if(ext == 4) then
|
||||
call i_h_j (keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,hij)
|
||||
call get_s2(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,s2)
|
||||
do istate=1,n_st
|
||||
vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,j)
|
||||
st (istate,org_i) = st (istate,org_i) + s2*ut(istate,j)
|
||||
enddo
|
||||
end if
|
||||
end do
|
||||
end do
|
||||
enddo
|
||||
!$OMP END DO
|
||||
|
||||
!$OMP DO
|
||||
do i=1,n
|
||||
do istate=1,N_st
|
||||
ut(istate,i) = u_0(sort_idx(i,1),istate)
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
|
||||
!$OMP DO SCHEDULE(static,4)
|
||||
do sh=1,shortcut(0,1)
|
||||
do sh2=1,shortcut(0,1)
|
||||
if (sh==sh2) cycle
|
||||
|
||||
exa = 0
|
||||
do ni=1,Nint
|
||||
exa = exa + popcnt(xor(version(ni,sh,1), version(ni,sh2,1)))
|
||||
end do
|
||||
if(exa > 2) then
|
||||
cycle
|
||||
end if
|
||||
|
||||
do i=shortcut(sh,1),shortcut(sh+1,1)-1
|
||||
org_i = sort_idx(i,1)
|
||||
do ni=1,Nint
|
||||
sorted_i(ni) = sorted(ni,i,1)
|
||||
enddo
|
||||
|
||||
do j=shortcut(sh2,1),shortcut(sh2+1,1)-1
|
||||
ext = exa + popcnt(xor(sorted_i(1), sorted(1,j,1)))
|
||||
if (ext > 4) cycle
|
||||
do ni=2,Nint
|
||||
ext = ext + popcnt(xor(sorted_i(ni), sorted(ni,j,1)))
|
||||
if (ext > 4) exit
|
||||
end do
|
||||
if(ext <= 4) then
|
||||
org_j = sort_idx(j,1)
|
||||
call i_h_j (keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,hij)
|
||||
if (hij /= 0.d0) then
|
||||
do istate=1,n_st
|
||||
vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,j)
|
||||
enddo
|
||||
endif
|
||||
if (ext /= 2) then
|
||||
call get_s2(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,s2)
|
||||
if (s2 /= 0.d0) then
|
||||
do istate=1,n_st
|
||||
st (istate,org_i) = st (istate,org_i) + s2*ut(istate,j)
|
||||
enddo
|
||||
endif
|
||||
endif
|
||||
endif
|
||||
enddo
|
||||
|
||||
enddo
|
||||
enddo
|
||||
|
||||
exa = 0
|
||||
|
||||
do i=shortcut(sh,1),shortcut(sh+1,1)-1
|
||||
org_i = sort_idx(i,1)
|
||||
do ni=1,Nint
|
||||
sorted_i(ni) = sorted(ni,i,1)
|
||||
enddo
|
||||
|
||||
do j=shortcut(sh,1),i-1
|
||||
ext = exa + popcnt(xor(sorted_i(1), sorted(1,j,1)))
|
||||
if (ext > 4) cycle
|
||||
do ni=2,Nint
|
||||
ext = ext + popcnt(xor(sorted_i(ni), sorted(ni,j,1)))
|
||||
if (ext > 4) exit
|
||||
end do
|
||||
if(ext <= 4) then
|
||||
org_j = sort_idx(j,1)
|
||||
call i_h_j (keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,hij)
|
||||
if (hij /= 0.d0) then
|
||||
do istate=1,n_st
|
||||
vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,j)
|
||||
enddo
|
||||
endif
|
||||
if (ext /= 2) then
|
||||
call get_s2(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,s2)
|
||||
if (s2 /= 0.d0) then
|
||||
do istate=1,n_st
|
||||
st (istate,org_i) = st (istate,org_i) + s2*ut(istate,j)
|
||||
enddo
|
||||
endif
|
||||
endif
|
||||
endif
|
||||
enddo
|
||||
|
||||
do j=i+1,shortcut(sh+1,1)-1
|
||||
ext = exa + popcnt(xor(sorted_i(1), sorted(1,j,1)))
|
||||
if (ext > 4) cycle
|
||||
do ni=2,Nint
|
||||
ext = ext + popcnt(xor(sorted_i(ni), sorted(ni,j,1)))
|
||||
if (ext > 4) exit
|
||||
end do
|
||||
if(ext <= 4) then
|
||||
org_j = sort_idx(j,1)
|
||||
call i_h_j (keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,hij)
|
||||
if (hij /= 0.d0) then
|
||||
do istate=1,n_st
|
||||
vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,j)
|
||||
enddo
|
||||
endif
|
||||
if (ext /= 2) then
|
||||
call get_s2(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,s2)
|
||||
if (s2 /= 0.d0) then
|
||||
do istate=1,n_st
|
||||
st (istate,org_i) = st (istate,org_i) + s2*ut(istate,j)
|
||||
enddo
|
||||
endif
|
||||
endif
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
|
||||
do istate=1,N_st
|
||||
do i=1,n
|
||||
!$OMP ATOMIC
|
||||
v_0(i,istate) = v_0(i,istate) + vt(istate,i)
|
||||
!$OMP ATOMIC
|
||||
s_0(i,istate) = s_0(i,istate) + st(istate,i)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
deallocate(vt,st)
|
||||
!$OMP END PARALLEL
|
||||
|
||||
do istate=1,N_st
|
||||
do i=1,n
|
||||
v_0(i,istate) = v_0(i,istate) + H_jj(i) * u_0(i,istate)
|
||||
s_0(i,istate) = s_0(i,istate) + s2_jj(i)* u_0(i,istate)
|
||||
enddo
|
||||
enddo
|
||||
deallocate (shortcut, sort_idx, sorted, version, ut)
|
||||
end
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
subroutine H_S2_u_0_nstates_openmp(v_0,s_0,u_0,N_st,sze_8)
|
||||
use bitmasks
|
||||
implicit none
|
||||
|
|
@ -620,14 +5,30 @@ subroutine H_S2_u_0_nstates_openmp(v_0,s_0,u_0,N_st,sze_8)
|
|||
! Computes v_0 = H|u_0> and s_0 = S^2 |u_0>
|
||||
!
|
||||
! Assumes that the determinants are in psi_det
|
||||
!
|
||||
! istart, iend, ishift, istep are used in ZMQ parallelization.
|
||||
END_DOC
|
||||
integer, intent(in) :: N_st,sze_8
|
||||
double precision, intent(inout) :: v_0(sze_8,N_st), s_0(sze_8,N_st), u_0(sze_8,N_st)
|
||||
integer :: k
|
||||
double precision, allocatable :: u_t(:,:)
|
||||
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: u_t
|
||||
allocate(u_t(N_st,N_det))
|
||||
do k=1,N_st
|
||||
call dset_order(u_0(1,k),psi_bilinear_matrix_order,N_det)
|
||||
enddo
|
||||
call H_S2_u_0_nstates_bilinear_order(v_0,s_0,u_0,N_st,sze_8)
|
||||
v_0 = 0.d0
|
||||
s_0 = 0.d0
|
||||
call dtranspose( &
|
||||
u_0, &
|
||||
size(u_0, 1), &
|
||||
u_t, &
|
||||
size(u_t, 1), &
|
||||
N_det, N_st)
|
||||
|
||||
call H_S2_u_0_nstates_openmp_work(v_0,s_0,u_t,N_st,sze_8,1,N_det,0,1)
|
||||
deallocate(u_t)
|
||||
|
||||
do k=1,N_st
|
||||
call dset_order(v_0(1,k),psi_bilinear_matrix_order_reverse,N_det)
|
||||
call dset_order(s_0(1,k),psi_bilinear_matrix_order_reverse,N_det)
|
||||
|
|
@ -636,14 +37,19 @@ subroutine H_S2_u_0_nstates_openmp(v_0,s_0,u_0,N_st,sze_8)
|
|||
|
||||
end
|
||||
|
||||
subroutine H_S2_u_0_nstates_bilinear_order(v_0,s_0,u_0,N_st,sze_8)
|
||||
|
||||
|
||||
subroutine H_S2_u_0_nstates_openmp_work(v_0,s_0,u_t,N_st,sze_8,istart,iend,ishift,istep)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Computes v_0 = H|u_0> and s_0 = S^2 |u_0>
|
||||
!
|
||||
! Default should be 1,N_det,0,1
|
||||
END_DOC
|
||||
integer, intent(in) :: N_st,sze_8
|
||||
double precision, intent(out) :: v_0(sze_8,N_st), s_0(sze_8,N_st), u_0(sze_8,N_st)
|
||||
integer, intent(in) :: N_st,sze_8,istart,iend,ishift,istep
|
||||
double precision, intent(in) :: u_t(N_st,N_det)
|
||||
double precision, intent(out) :: v_0(sze_8,N_st), s_0(sze_8,N_st)
|
||||
|
||||
|
||||
PROVIDE ref_bitmask_energy
|
||||
|
|
@ -662,30 +68,20 @@ subroutine H_S2_u_0_nstates_bilinear_order(v_0,s_0,u_0,N_st,sze_8)
|
|||
integer(bit_kind), allocatable :: buffer(:,:)
|
||||
integer :: n_singles, n_doubles
|
||||
integer, allocatable :: singles(:), doubles(:)
|
||||
integer, allocatable :: singles_b(:,:)
|
||||
integer, allocatable :: singles_a(:)
|
||||
integer, allocatable :: idx(:), idx0(:)
|
||||
logical, allocatable :: is_single_a(:)
|
||||
integer :: maxab, n_singles_max, kcol_prev, nmax
|
||||
double precision, allocatable :: u_t(:,:), v_t(:,:), s_t(:,:)
|
||||
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: v_t, s_t, u_t
|
||||
integer :: maxab, n_singles_a, kcol_prev, nmax
|
||||
double precision, allocatable :: v_t(:,:), s_t(:,:)
|
||||
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: v_t, s_t
|
||||
|
||||
maxab = max(N_det_alpha_unique, N_det_beta_unique)+1
|
||||
allocate(idx0(maxab), u_t(N_st,N_det) )
|
||||
allocate(idx0(maxab))
|
||||
|
||||
do i=1,maxab
|
||||
idx0(i) = i
|
||||
enddo
|
||||
|
||||
call dtranspose( &
|
||||
u_0, &
|
||||
size(u_0, 1), &
|
||||
u_t, &
|
||||
size(u_t, 1), &
|
||||
N_det, N_st)
|
||||
|
||||
v_0 = 0.d0
|
||||
s_0 = 0.d0
|
||||
|
||||
! Prepare the array of all alpha single excitations
|
||||
! -------------------------------------------------
|
||||
|
||||
|
|
@ -699,35 +95,33 @@ subroutine H_S2_u_0_nstates_bilinear_order(v_0,s_0,u_0,N_st,sze_8)
|
|||
!$OMP psi_bilinear_matrix_transp_order, N_st, &
|
||||
!$OMP psi_bilinear_matrix_order_transp_reverse, &
|
||||
!$OMP singles_alpha, psi_bilinear_matrix_columns_loc, &
|
||||
!$OMP singles_alpha_size, sze_8, &
|
||||
!$OMP idx0, u_t, maxab, v_0, s_0) &
|
||||
!$OMP singles_alpha_size, sze_8, istart, iend, istep, &
|
||||
!$OMP ishift, idx0, u_t, maxab, v_0, s_0) &
|
||||
!$OMP PRIVATE(krow, kcol, tmp_det, spindet, k_a, k_b, i, &
|
||||
!$OMP lcol, lrow, is_single_a,l_a, l_b, nmax, &
|
||||
!$OMP buffer, singles, doubles, n_singles, n_doubles, &
|
||||
!$OMP tmp_det2, hij, sij, idx, l, kcol_prev, v_t, s_t)
|
||||
!$OMP tmp_det2, hij, sij, idx, l, kcol_prev, v_t, &
|
||||
!$OMP singles_a, n_singles_a, s_t)
|
||||
|
||||
! Alpha/Beta double excitations
|
||||
! =============================
|
||||
|
||||
allocate( buffer(N_int,maxab), &
|
||||
singles(maxab), &
|
||||
singles(maxab), &
|
||||
singles_a(maxab), &
|
||||
doubles(maxab), &
|
||||
idx(maxab), &
|
||||
v_t(N_st,N_det), s_t(N_st,N_det), &
|
||||
is_single_a(N_det_alpha_unique))
|
||||
is_single_a = .False.
|
||||
kcol_prev=-1
|
||||
krow=1
|
||||
|
||||
v_t = 0.d0
|
||||
s_t = 0.d0
|
||||
|
||||
|
||||
!$OMP DO SCHEDULE(static,1)
|
||||
do k_a=1,N_det
|
||||
do k=1,singles_alpha(0,krow)
|
||||
is_single_a( singles_alpha(k,krow) ) = .False.
|
||||
enddo
|
||||
do k_a=istart+ishift,iend,istep
|
||||
|
||||
krow = psi_bilinear_matrix_rows(k_a)
|
||||
kcol = psi_bilinear_matrix_columns(k_a)
|
||||
|
|
@ -742,15 +136,15 @@ subroutine H_S2_u_0_nstates_bilinear_order(v_0,s_0,u_0,N_st,sze_8)
|
|||
if (kcol /= kcol_prev) then
|
||||
call get_all_spin_singles( &
|
||||
psi_det_beta_unique, idx0, tmp_det(1,2), N_int, N_det_beta_unique,&
|
||||
singles, n_singles)
|
||||
singles_a, n_singles_a)
|
||||
endif
|
||||
kcol_prev = kcol
|
||||
|
||||
! Loop over singly excited beta columns
|
||||
! -------------------------------------
|
||||
|
||||
do i=1,n_singles
|
||||
lcol = singles(i)
|
||||
do i=1,n_singles_a
|
||||
lcol = singles_a(i)
|
||||
if (lcol <= kcol) cycle
|
||||
|
||||
tmp_det2(1:N_int,2) = psi_det_beta_unique(1:N_int, lcol)
|
||||
|
|
@ -779,16 +173,19 @@ subroutine H_S2_u_0_nstates_bilinear_order(v_0,s_0,u_0,N_st,sze_8)
|
|||
l_a = l_a+1
|
||||
enddo
|
||||
enddo
|
||||
do k=1,singles_alpha(0,krow)
|
||||
is_single_a( singles_alpha(k,krow) ) = .False.
|
||||
enddo
|
||||
|
||||
enddo
|
||||
!$OMP END DO NOWAIT
|
||||
|
||||
|
||||
! Single and double alpha excitations
|
||||
! ===================================
|
||||
|
||||
!$OMP DO SCHEDULE(static,1)
|
||||
do k_a=1,N_det
|
||||
do k_a=istart+ishift,iend,istep
|
||||
|
||||
|
||||
! Single and double alpha excitations
|
||||
! ===================================
|
||||
|
||||
|
||||
! Initial determinant is at k_a in alpha-major representation
|
||||
! -----------------------------------------------------------------------
|
||||
|
|
@ -854,27 +251,27 @@ subroutine H_S2_u_0_nstates_bilinear_order(v_0,s_0,u_0,N_st,sze_8)
|
|||
enddo
|
||||
enddo
|
||||
|
||||
end do
|
||||
!$OMP END DO NOWAIT
|
||||
|
||||
|
||||
! Single and double beta excitations
|
||||
! ==================================
|
||||
! Single and double beta excitations
|
||||
! ==================================
|
||||
|
||||
!$OMP DO SCHEDULE(static,1)
|
||||
do k_b=1,N_det
|
||||
|
||||
! Initial determinant is at k_b in beta-major representation
|
||||
|
||||
! Initial determinant is at k_a in alpha-major representation
|
||||
! -----------------------------------------------------------------------
|
||||
|
||||
krow = psi_bilinear_matrix_transp_rows(k_b)
|
||||
kcol = psi_bilinear_matrix_transp_columns(k_b)
|
||||
krow = psi_bilinear_matrix_rows(k_a)
|
||||
kcol = psi_bilinear_matrix_columns(k_a)
|
||||
|
||||
tmp_det(1:N_int,1) = psi_det_alpha_unique(1:N_int, krow)
|
||||
tmp_det(1:N_int,2) = psi_det_beta_unique (1:N_int, kcol)
|
||||
|
||||
spindet(1:N_int) = tmp_det(1:N_int,2)
|
||||
k_a = psi_bilinear_matrix_transp_order(k_b)
|
||||
|
||||
! Initial determinant is at k_b in beta-major representation
|
||||
! -----------------------------------------------------------------------
|
||||
|
||||
k_b = psi_bilinear_matrix_order_transp_reverse(k_a)
|
||||
|
||||
! Loop inside the alpha row to gather all the connected betas
|
||||
l_b = k_b+1
|
||||
|
|
@ -925,15 +322,10 @@ subroutine H_S2_u_0_nstates_bilinear_order(v_0,s_0,u_0,N_st,sze_8)
|
|||
enddo
|
||||
enddo
|
||||
|
||||
end do
|
||||
!$OMP END DO NOWAIT
|
||||
|
||||
! Diagonal contribution
|
||||
! =====================
|
||||
|
||||
! Diagonal contribution
|
||||
! =====================
|
||||
|
||||
!$OMP DO SCHEDULE(static,1)
|
||||
do k_a=1,N_det
|
||||
|
||||
! Initial determinant is at k_a in alpha-major representation
|
||||
! -----------------------------------------------------------------------
|
||||
|
|
@ -971,61 +363,5 @@ subroutine H_S2_u_0_nstates_bilinear_order(v_0,s_0,u_0,N_st,sze_8)
|
|||
end
|
||||
|
||||
|
||||
subroutine H_S2_u_0_nstates_test(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
|
||||
use bitmasks
|
||||
implicit none
|
||||
integer, intent(in) :: N_st,n,Nint, sze_8
|
||||
integer(bit_kind), intent(in) :: keys_tmp(Nint,2,n)
|
||||
double precision, intent(out) :: v_0(sze_8,N_st), s_0(sze_8,N_st)
|
||||
double precision, intent(in) :: u_0(sze_8,N_st)
|
||||
double precision, intent(in) :: H_jj(n), S2_jj(n)
|
||||
|
||||
PROVIDE ref_bitmask_energy
|
||||
|
||||
double precision, allocatable :: vt(:,:)
|
||||
integer, allocatable :: idx(:)
|
||||
integer :: i,j, jj, l
|
||||
double precision :: hij
|
||||
|
||||
do i=1,n
|
||||
v_0(i,:) = H_jj(i) * u_0(i,:)
|
||||
enddo
|
||||
|
||||
allocate(idx(0:n), vt(N_st,n))
|
||||
Vt = 0.d0
|
||||
!$OMP PARALLEL DO DEFAULT(shared) PRIVATE(i,idx,jj,j,degree,exc,phase,hij,l) SCHEDULE(static,1)
|
||||
do i=2,n
|
||||
idx(0) = i
|
||||
call filter_connected(keys_tmp,keys_tmp(1,1,i),Nint,i-1,idx)
|
||||
do jj=1,idx(0)
|
||||
j = idx(jj)
|
||||
double precision :: phase
|
||||
integer :: degree
|
||||
integer :: exc(0:2,2,2)
|
||||
call get_excitation(keys_tmp(1,1,j),keys_tmp(1,1,i),exc,degree,phase,Nint)
|
||||
! if ((degree == 2).and.(exc(0,1,1)==1)) then
|
||||
! continue
|
||||
! else
|
||||
! cycle
|
||||
! endif
|
||||
! if ((degree == 2).and.(exc(0,1,1)==1)) cycle
|
||||
! if ((degree > 1)) cycle
|
||||
! if (exc(0,1,2) /= 0) cycle
|
||||
! if (exc(0,1,1) == 2) cycle
|
||||
! if (exc(0,1,2) == 2) cycle
|
||||
! if ((degree==1).and.(exc(0,1,2) == 1)) cycle
|
||||
call i_H_j(keys_tmp(1,1,j),keys_tmp(1,1,i),Nint,hij)
|
||||
do l=1,N_st
|
||||
!$OMP ATOMIC
|
||||
vt (l,i) = vt (l,i) + hij*u_0(j,l)
|
||||
!$OMP ATOMIC
|
||||
vt (l,j) = vt (l,j) + hij*u_0(i,l)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END PARALLEL DO
|
||||
do i=1,n
|
||||
v_0(i,:) = v_0(i,:) + vt(:,i)
|
||||
enddo
|
||||
end
|
||||
|
||||
|
|
|
|||
669
src/Davidson/u0Hu0_old.irp.f
Normal file
669
src/Davidson/u0Hu0_old.irp.f
Normal file
|
|
@ -0,0 +1,669 @@
|
|||
subroutine u_0_H_u_0(e_0,u_0,n,keys_tmp,Nint,N_st,sze_8)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Computes e_0 = <u_0|H|u_0>/<u_0|u_0>
|
||||
!
|
||||
! n : number of determinants
|
||||
!
|
||||
END_DOC
|
||||
integer, intent(in) :: n,Nint, N_st, sze_8
|
||||
double precision, intent(out) :: e_0(N_st)
|
||||
double precision, intent(in) :: u_0(sze_8,N_st)
|
||||
integer(bit_kind),intent(in) :: keys_tmp(Nint,2,n)
|
||||
|
||||
double precision, allocatable :: H_jj(:), v_0(:,:)
|
||||
double precision :: u_dot_u,u_dot_v,diag_H_mat_elem
|
||||
integer :: i,j
|
||||
allocate (H_jj(n), v_0(sze_8,N_st))
|
||||
do i = 1, n
|
||||
H_jj(i) = diag_H_mat_elem(keys_tmp(1,1,i),Nint)
|
||||
enddo
|
||||
|
||||
call H_u_0_nstates(v_0,u_0,H_jj,n,keys_tmp,Nint,N_st,sze_8)
|
||||
do i=1,N_st
|
||||
e_0(i) = u_dot_v(v_0(1,i),u_0(1,i),n)/u_dot_u(u_0(1,i),n)
|
||||
enddo
|
||||
deallocate (H_jj, v_0)
|
||||
end
|
||||
|
||||
|
||||
subroutine H_u_0_nstates(v_0,u_0,H_jj,n,keys_tmp,Nint,N_st,sze_8)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Computes v_0 = H|u_0>
|
||||
!
|
||||
! n : number of determinants
|
||||
!
|
||||
! H_jj : array of <j|H|j>
|
||||
!
|
||||
END_DOC
|
||||
integer, intent(in) :: N_st,n,Nint, sze_8
|
||||
double precision, intent(out) :: v_0(sze_8,N_st)
|
||||
double precision, intent(in) :: u_0(sze_8,N_st)
|
||||
double precision, intent(in) :: H_jj(n)
|
||||
integer(bit_kind),intent(in) :: keys_tmp(Nint,2,n)
|
||||
double precision :: hij,s2
|
||||
double precision, allocatable :: vt(:,:), ut(:,:), st(:,:)
|
||||
integer :: i,j,k,l, jj,ii
|
||||
integer :: i0, j0
|
||||
|
||||
integer, allocatable :: shortcut(:,:), sort_idx(:,:)
|
||||
integer(bit_kind), allocatable :: sorted(:,:,:), version(:,:,:)
|
||||
integer(bit_kind) :: sorted_i(Nint)
|
||||
|
||||
integer :: sh, sh2, ni, exa, ext, org_i, org_j, endi, istate
|
||||
integer :: N_st_8
|
||||
|
||||
integer, external :: align_double
|
||||
|
||||
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: vt, ut, st
|
||||
|
||||
N_st_8 = align_double(N_st)
|
||||
|
||||
ASSERT (Nint > 0)
|
||||
ASSERT (Nint == N_int)
|
||||
ASSERT (n>0)
|
||||
PROVIDE ref_bitmask_energy
|
||||
|
||||
allocate (shortcut(0:n+1,2), sort_idx(n,2), sorted(Nint,n,2), version(Nint,n,2))
|
||||
allocate( ut(N_st_8,n))
|
||||
|
||||
v_0 = 0.d0
|
||||
|
||||
call sort_dets_ab_v(keys_tmp, sorted(1,1,1), sort_idx(1,1), shortcut(0,1), version(1,1,1), n, Nint)
|
||||
call sort_dets_ba_v(keys_tmp, sorted(1,1,2), sort_idx(1,2), shortcut(0,2), version(1,1,2), n, Nint)
|
||||
|
||||
!$OMP PARALLEL DEFAULT(NONE) &
|
||||
!$OMP PRIVATE(i,hij,s2,j,k,jj,vt,st,ii,sh,sh2,ni,exa,ext,org_i,org_j,endi,sorted_i,istate)&
|
||||
!$OMP SHARED(n,keys_tmp,ut,Nint,u_0,v_0,sorted,shortcut,sort_idx,version,N_st,N_st_8)
|
||||
allocate(vt(N_st_8,n),st(N_st_8,n))
|
||||
Vt = 0.d0
|
||||
St = 0.d0
|
||||
|
||||
!$OMP DO
|
||||
do i=1,n
|
||||
do istate=1,N_st
|
||||
ut(istate,i) = u_0(sort_idx(i,2),istate)
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
|
||||
!$OMP DO SCHEDULE(static,1)
|
||||
do sh=1,shortcut(0,2)
|
||||
do i=shortcut(sh,2),shortcut(sh+1,2)-1
|
||||
org_i = sort_idx(i,2)
|
||||
do j=shortcut(sh,2),shortcut(sh+1,2)-1
|
||||
org_j = sort_idx(j,2)
|
||||
ext = popcnt(xor(sorted(1,i,2), sorted(1,j,2)))
|
||||
if (ext > 4) cycle
|
||||
do ni=2,Nint
|
||||
ext = ext + popcnt(xor(sorted(ni,i,2), sorted(ni,j,2)))
|
||||
if (ext > 4) exit
|
||||
end do
|
||||
if(ext == 4) then
|
||||
call i_h_j (keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,hij)
|
||||
call get_s2(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,s2)
|
||||
do istate=1,n_st
|
||||
vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,j)
|
||||
st (istate,org_i) = st (istate,org_i) + s2*ut(istate,j)
|
||||
enddo
|
||||
end if
|
||||
end do
|
||||
end do
|
||||
enddo
|
||||
!$OMP END DO
|
||||
|
||||
!$OMP DO
|
||||
do i=1,n
|
||||
do istate=1,N_st
|
||||
ut(istate,i) = u_0(sort_idx(i,1),istate)
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
|
||||
!$OMP DO SCHEDULE(static,1)
|
||||
do sh=1,shortcut(0,1)
|
||||
do sh2=1,shortcut(0,1)
|
||||
if (sh==sh2) cycle
|
||||
|
||||
exa = 0
|
||||
do ni=1,Nint
|
||||
exa = exa + popcnt(xor(version(ni,sh,1), version(ni,sh2,1)))
|
||||
end do
|
||||
if(exa > 2) then
|
||||
cycle
|
||||
end if
|
||||
|
||||
do i=shortcut(sh,1),shortcut(sh+1,1)-1
|
||||
org_i = sort_idx(i,1)
|
||||
do ni=1,Nint
|
||||
sorted_i(ni) = sorted(ni,i,1)
|
||||
enddo
|
||||
|
||||
do j=shortcut(sh2,1),shortcut(sh2+1,1)-1
|
||||
ext = exa + popcnt(xor(sorted_i(1), sorted(1,j,1)))
|
||||
if (ext > 4) cycle
|
||||
do ni=2,Nint
|
||||
ext = ext + popcnt(xor(sorted_i(ni), sorted(ni,j,1)))
|
||||
if (ext > 4) exit
|
||||
end do
|
||||
if(ext <= 4) then
|
||||
org_j = sort_idx(j,1)
|
||||
call i_h_j (keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,hij)
|
||||
if (hij /= 0.d0) then
|
||||
do istate=1,n_st
|
||||
vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,j)
|
||||
enddo
|
||||
endif
|
||||
if (ext /= 2) then
|
||||
call get_s2(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,s2)
|
||||
if (s2 /= 0.d0) then
|
||||
do istate=1,n_st
|
||||
st (istate,org_i) = st (istate,org_i) + s2*ut(istate,j)
|
||||
enddo
|
||||
endif
|
||||
endif
|
||||
endif
|
||||
enddo
|
||||
|
||||
enddo
|
||||
enddo
|
||||
|
||||
exa = 0
|
||||
|
||||
do i=shortcut(sh,1),shortcut(sh+1,1)-1
|
||||
org_i = sort_idx(i,1)
|
||||
do ni=1,Nint
|
||||
sorted_i(ni) = sorted(ni,i,1)
|
||||
enddo
|
||||
|
||||
do j=shortcut(sh,1),i-1
|
||||
ext = exa + popcnt(xor(sorted_i(1), sorted(1,j,1)))
|
||||
if (ext > 4) cycle
|
||||
do ni=2,Nint
|
||||
ext = ext + popcnt(xor(sorted_i(ni), sorted(ni,j,1)))
|
||||
if (ext > 4) exit
|
||||
end do
|
||||
if(ext <= 4) then
|
||||
org_j = sort_idx(j,1)
|
||||
call i_h_j (keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,hij)
|
||||
if (hij /= 0.d0) then
|
||||
do istate=1,n_st
|
||||
vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,j)
|
||||
enddo
|
||||
endif
|
||||
if (ext /= 2) then
|
||||
call get_s2(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,s2)
|
||||
if (s2 /= 0.d0) then
|
||||
do istate=1,n_st
|
||||
st (istate,org_i) = st (istate,org_i) + s2*ut(istate,j)
|
||||
enddo
|
||||
endif
|
||||
endif
|
||||
endif
|
||||
enddo
|
||||
|
||||
do j=i+1,shortcut(sh+1,1)-1
|
||||
if (i==j) cycle
|
||||
ext = exa + popcnt(xor(sorted_i(1), sorted(1,j,1)))
|
||||
if (ext > 4) cycle
|
||||
do ni=2,Nint
|
||||
ext = ext + popcnt(xor(sorted_i(ni), sorted(ni,j,1)))
|
||||
if (ext > 4) exit
|
||||
end do
|
||||
if(ext <= 4) then
|
||||
org_j = sort_idx(j,1)
|
||||
call i_h_j (keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,hij)
|
||||
if (hij /= 0.d0) then
|
||||
do istate=1,n_st
|
||||
vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,j)
|
||||
enddo
|
||||
endif
|
||||
if (ext /= 2) then
|
||||
call get_s2(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,s2)
|
||||
if (s2 /= 0.d0) then
|
||||
do istate=1,n_st
|
||||
st (istate,org_i) = st (istate,org_i) + s2*ut(istate,j)
|
||||
enddo
|
||||
endif
|
||||
endif
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
|
||||
do istate=1,N_st
|
||||
do i=1,n
|
||||
!$OMP ATOMIC
|
||||
v_0(i,istate) = v_0(i,istate) + vt(istate,i)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
deallocate(vt,st)
|
||||
!$OMP END PARALLEL
|
||||
|
||||
do istate=1,N_st
|
||||
do i=1,n
|
||||
v_0(i,istate) = v_0(i,istate) + H_jj(i) * u_0(i,istate)
|
||||
enddo
|
||||
enddo
|
||||
deallocate (shortcut, sort_idx, sorted, version, ut)
|
||||
end
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ double precision, psi_energy, (N_states) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Energy of the current wave function
|
||||
END_DOC
|
||||
call u_0_H_u_0(psi_energy,psi_coef,N_det,psi_det,N_int,N_states,psi_det_size)
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
subroutine H_S2_u_0_nstates_zmq(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8,update_dets)
|
||||
use omp_lib
|
||||
use bitmasks
|
||||
use f77_zmq
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Computes v_0 = H|u_0> and s_0 = S^2 |u_0>
|
||||
!
|
||||
! n : number of determinants
|
||||
!
|
||||
! H_jj : array of <j|H|j>
|
||||
!
|
||||
! S2_jj : array of <j|S^2|j>
|
||||
END_DOC
|
||||
integer, intent(in) :: N_st,n,Nint, sze_8, update_dets
|
||||
double precision, intent(out) :: v_0(sze_8,N_st), s_0(sze_8,N_st)
|
||||
double precision, intent(in) :: u_0(sze_8,N_st)
|
||||
double precision, intent(in) :: H_jj(n), S2_jj(n)
|
||||
integer(bit_kind),intent(in) :: keys_tmp(Nint,2,n)
|
||||
double precision :: hij,s2
|
||||
integer :: i,j,k,l, jj,ii
|
||||
integer :: i0, j0, ithread
|
||||
|
||||
integer(bit_kind) :: sorted_i(Nint)
|
||||
|
||||
integer :: sh, sh2, ni, exa, ext, org_i, org_j, endi, istate
|
||||
integer :: N_st_8
|
||||
|
||||
integer, external :: align_double
|
||||
integer :: blockb2, istep
|
||||
double precision :: ave_workload, workload, target_workload_inv
|
||||
|
||||
integer(ZMQ_PTR) :: handler
|
||||
|
||||
if(N_st /= N_states_diag .or. sze_8 < N_det) stop "assert fail in H_S2_u_0_nstates"
|
||||
N_st_8 = N_st ! align_double(N_st)
|
||||
|
||||
ASSERT (Nint > 0)
|
||||
ASSERT (Nint == N_int)
|
||||
ASSERT (n>0)
|
||||
PROVIDE ref_bitmask_energy
|
||||
|
||||
v_0 = 0.d0
|
||||
s_0 = 0.d0
|
||||
|
||||
call davidson_init(handler,keys_tmp,u_0,size(u_0,1),n,N_st,update_dets)
|
||||
|
||||
ave_workload = 0.d0
|
||||
do sh=1,shortcut_(0,1)
|
||||
ave_workload += shortcut_(0,1)
|
||||
ave_workload += (shortcut_(sh+1,1) - shortcut_(sh,1))**2
|
||||
do i=sh, shortcut_(0,2), shortcut_(0,1)
|
||||
do j=i, min(i, shortcut_(0,2))
|
||||
ave_workload += (shortcut_(j+1,2) - shortcut_(j, 2))**2
|
||||
end do
|
||||
end do
|
||||
enddo
|
||||
ave_workload = ave_workload/dble(shortcut_(0,1))
|
||||
target_workload_inv = 0.01d0/ave_workload
|
||||
|
||||
PROVIDE nproc
|
||||
|
||||
|
||||
character(len=:), allocatable :: task
|
||||
task = repeat(' ', iposmax)
|
||||
character(32) :: tmp_task
|
||||
integer :: ipos, iposmax
|
||||
iposmax = shortcut_(0,1)+32
|
||||
ipos = 1
|
||||
do sh=1,shortcut_(0,1),1
|
||||
workload = shortcut_(0,1)+dble(shortcut_(sh+1,1) - shortcut_(sh,1))**2
|
||||
do i=sh, shortcut_(0,2), shortcut_(0,1)
|
||||
do j=i, min(i, shortcut_(0,2))
|
||||
workload += (shortcut_(j+1,2) - shortcut_(j, 2))**2
|
||||
end do
|
||||
end do
|
||||
! istep = 1+ int(workload*target_workload_inv)
|
||||
istep = 1
|
||||
do blockb2=0, istep-1
|
||||
write(tmp_task,'(3(I9,1X),''|'',1X)') sh, blockb2, istep
|
||||
task = task//tmp_task
|
||||
ipos += 32
|
||||
if (ipos+32 > iposmax) then
|
||||
call add_task_to_taskserver(handler, trim(task))
|
||||
ipos=1
|
||||
task = ''
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
if (ipos>1) then
|
||||
call add_task_to_taskserver(handler, trim(task))
|
||||
endif
|
||||
|
||||
!$OMP PARALLEL NUM_THREADS(nproc+2) PRIVATE(ithread)
|
||||
ithread = omp_get_thread_num()
|
||||
if (ithread == 0 ) then
|
||||
call zmq_set_running(handler)
|
||||
call davidson_run(handler, v_0, s_0, size(v_0,1))
|
||||
else if (ithread == 1 ) then
|
||||
call davidson_miniserver_run (update_dets)
|
||||
else
|
||||
call davidson_slave_inproc(ithread)
|
||||
endif
|
||||
!$OMP END PARALLEL
|
||||
|
||||
call end_parallel_job(handler, 'davidson')
|
||||
|
||||
do istate=1,N_st
|
||||
do i=1,n
|
||||
v_0(i,istate) = v_0(i,istate) + H_jj(i) * u_0(i,istate)
|
||||
s_0(i,istate) = s_0(i,istate) + s2_jj(i)* u_0(i,istate)
|
||||
enddo
|
||||
enddo
|
||||
end
|
||||
|
||||
|
||||
|
||||
subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Computes v_0 = H|u_0> and s_0 = S^2 |u_0>
|
||||
!
|
||||
! n : number of determinants
|
||||
!
|
||||
! H_jj : array of <j|H|j>
|
||||
!
|
||||
! S2_jj : array of <j|S^2|j>
|
||||
END_DOC
|
||||
integer, intent(in) :: N_st,n,Nint, sze_8
|
||||
double precision, intent(out) :: v_0(sze_8,N_st), s_0(sze_8,N_st)
|
||||
double precision, intent(in) :: u_0(sze_8,N_st)
|
||||
double precision, intent(in) :: H_jj(n), S2_jj(n)
|
||||
integer(bit_kind),intent(in) :: keys_tmp(Nint,2,n)
|
||||
double precision :: hij,s2
|
||||
double precision, allocatable :: vt(:,:), ut(:,:), st(:,:)
|
||||
integer :: i,j,k,l, jj,ii
|
||||
integer :: i0, j0
|
||||
|
||||
integer, allocatable :: shortcut(:,:), sort_idx(:,:)
|
||||
integer(bit_kind), allocatable :: sorted(:,:,:), version(:,:,:)
|
||||
integer(bit_kind) :: sorted_i(Nint)
|
||||
|
||||
integer :: sh, sh2, ni, exa, ext, org_i, org_j, endi, istate
|
||||
integer :: N_st_8
|
||||
|
||||
integer, external :: align_double
|
||||
|
||||
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: vt, ut, st
|
||||
|
||||
N_st_8 = align_double(N_st)
|
||||
|
||||
ASSERT (Nint > 0)
|
||||
ASSERT (Nint == N_int)
|
||||
ASSERT (n>0)
|
||||
PROVIDE ref_bitmask_energy
|
||||
|
||||
allocate (shortcut(0:n+1,2), sort_idx(n,2), sorted(Nint,n,2), version(Nint,n,2))
|
||||
allocate( ut(N_st_8,n))
|
||||
|
||||
v_0 = 0.d0
|
||||
s_0 = 0.d0
|
||||
|
||||
call sort_dets_ab_v(keys_tmp, sorted(1,1,1), sort_idx(1,1), shortcut(0,1), version(1,1,1), n, Nint)
|
||||
call sort_dets_ba_v(keys_tmp, sorted(1,1,2), sort_idx(1,2), shortcut(0,2), version(1,1,2), n, Nint)
|
||||
|
||||
!$OMP PARALLEL DEFAULT(NONE) &
|
||||
!$OMP PRIVATE(i,hij,s2,j,k,jj,vt,st,ii,sh,sh2,ni,exa,ext,org_i,org_j,endi,sorted_i,istate)&
|
||||
!$OMP SHARED(n,keys_tmp,ut,Nint,u_0,v_0,s_0,sorted,shortcut,sort_idx,version,N_st,N_st_8)
|
||||
allocate(vt(N_st_8,n),st(N_st_8,n))
|
||||
Vt = 0.d0
|
||||
St = 0.d0
|
||||
|
||||
!$OMP DO
|
||||
do i=1,n
|
||||
do istate=1,N_st
|
||||
ut(istate,i) = u_0(sort_idx(i,2),istate)
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
|
||||
!$OMP DO SCHEDULE(static,4)
|
||||
do sh=1,shortcut(0,2)
|
||||
do i=shortcut(sh,2),shortcut(sh+1,2)-1
|
||||
org_i = sort_idx(i,2)
|
||||
do j=shortcut(sh,2),shortcut(sh+1,2)-1
|
||||
org_j = sort_idx(j,2)
|
||||
ext = popcnt(xor(sorted(1,i,2), sorted(1,j,2)))
|
||||
if (ext > 4) cycle
|
||||
do ni=2,Nint
|
||||
ext = ext + popcnt(xor(sorted(ni,i,2), sorted(ni,j,2)))
|
||||
if (ext > 4) exit
|
||||
end do
|
||||
if(ext == 4) then
|
||||
call i_h_j (keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,hij)
|
||||
call get_s2(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,s2)
|
||||
do istate=1,n_st
|
||||
vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,j)
|
||||
st (istate,org_i) = st (istate,org_i) + s2*ut(istate,j)
|
||||
enddo
|
||||
end if
|
||||
end do
|
||||
end do
|
||||
enddo
|
||||
!$OMP END DO
|
||||
|
||||
!$OMP DO
|
||||
do i=1,n
|
||||
do istate=1,N_st
|
||||
ut(istate,i) = u_0(sort_idx(i,1),istate)
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
|
||||
!$OMP DO SCHEDULE(static,4)
|
||||
do sh=1,shortcut(0,1)
|
||||
do sh2=1,shortcut(0,1)
|
||||
if (sh==sh2) cycle
|
||||
|
||||
exa = 0
|
||||
do ni=1,Nint
|
||||
exa = exa + popcnt(xor(version(ni,sh,1), version(ni,sh2,1)))
|
||||
end do
|
||||
if(exa > 2) then
|
||||
cycle
|
||||
end if
|
||||
|
||||
do i=shortcut(sh,1),shortcut(sh+1,1)-1
|
||||
org_i = sort_idx(i,1)
|
||||
do ni=1,Nint
|
||||
sorted_i(ni) = sorted(ni,i,1)
|
||||
enddo
|
||||
|
||||
do j=shortcut(sh2,1),shortcut(sh2+1,1)-1
|
||||
ext = exa + popcnt(xor(sorted_i(1), sorted(1,j,1)))
|
||||
if (ext > 4) cycle
|
||||
do ni=2,Nint
|
||||
ext = ext + popcnt(xor(sorted_i(ni), sorted(ni,j,1)))
|
||||
if (ext > 4) exit
|
||||
end do
|
||||
if(ext <= 4) then
|
||||
org_j = sort_idx(j,1)
|
||||
call i_h_j (keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,hij)
|
||||
if (hij /= 0.d0) then
|
||||
do istate=1,n_st
|
||||
vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,j)
|
||||
enddo
|
||||
endif
|
||||
if (ext /= 2) then
|
||||
call get_s2(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,s2)
|
||||
if (s2 /= 0.d0) then
|
||||
do istate=1,n_st
|
||||
st (istate,org_i) = st (istate,org_i) + s2*ut(istate,j)
|
||||
enddo
|
||||
endif
|
||||
endif
|
||||
endif
|
||||
enddo
|
||||
|
||||
enddo
|
||||
enddo
|
||||
|
||||
exa = 0
|
||||
|
||||
do i=shortcut(sh,1),shortcut(sh+1,1)-1
|
||||
org_i = sort_idx(i,1)
|
||||
do ni=1,Nint
|
||||
sorted_i(ni) = sorted(ni,i,1)
|
||||
enddo
|
||||
|
||||
do j=shortcut(sh,1),i-1
|
||||
ext = exa + popcnt(xor(sorted_i(1), sorted(1,j,1)))
|
||||
if (ext > 4) cycle
|
||||
do ni=2,Nint
|
||||
ext = ext + popcnt(xor(sorted_i(ni), sorted(ni,j,1)))
|
||||
if (ext > 4) exit
|
||||
end do
|
||||
if(ext <= 4) then
|
||||
org_j = sort_idx(j,1)
|
||||
call i_h_j (keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,hij)
|
||||
if (hij /= 0.d0) then
|
||||
do istate=1,n_st
|
||||
vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,j)
|
||||
enddo
|
||||
endif
|
||||
if (ext /= 2) then
|
||||
call get_s2(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,s2)
|
||||
if (s2 /= 0.d0) then
|
||||
do istate=1,n_st
|
||||
st (istate,org_i) = st (istate,org_i) + s2*ut(istate,j)
|
||||
enddo
|
||||
endif
|
||||
endif
|
||||
endif
|
||||
enddo
|
||||
|
||||
do j=i+1,shortcut(sh+1,1)-1
|
||||
ext = exa + popcnt(xor(sorted_i(1), sorted(1,j,1)))
|
||||
if (ext > 4) cycle
|
||||
do ni=2,Nint
|
||||
ext = ext + popcnt(xor(sorted_i(ni), sorted(ni,j,1)))
|
||||
if (ext > 4) exit
|
||||
end do
|
||||
if(ext <= 4) then
|
||||
org_j = sort_idx(j,1)
|
||||
call i_h_j (keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,hij)
|
||||
if (hij /= 0.d0) then
|
||||
do istate=1,n_st
|
||||
vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,j)
|
||||
enddo
|
||||
endif
|
||||
if (ext /= 2) then
|
||||
call get_s2(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,s2)
|
||||
if (s2 /= 0.d0) then
|
||||
do istate=1,n_st
|
||||
st (istate,org_i) = st (istate,org_i) + s2*ut(istate,j)
|
||||
enddo
|
||||
endif
|
||||
endif
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
|
||||
do istate=1,N_st
|
||||
do i=1,n
|
||||
!$OMP ATOMIC
|
||||
v_0(i,istate) = v_0(i,istate) + vt(istate,i)
|
||||
!$OMP ATOMIC
|
||||
s_0(i,istate) = s_0(i,istate) + st(istate,i)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
deallocate(vt,st)
|
||||
!$OMP END PARALLEL
|
||||
|
||||
do istate=1,N_st
|
||||
do i=1,n
|
||||
v_0(i,istate) = v_0(i,istate) + H_jj(i) * u_0(i,istate)
|
||||
s_0(i,istate) = s_0(i,istate) + s2_jj(i)* u_0(i,istate)
|
||||
enddo
|
||||
enddo
|
||||
deallocate (shortcut, sort_idx, sorted, version, ut)
|
||||
end
|
||||
|
||||
subroutine H_S2_u_0_nstates_test(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
|
||||
use bitmasks
|
||||
implicit none
|
||||
integer, intent(in) :: N_st,n,Nint, sze_8
|
||||
integer(bit_kind), intent(in) :: keys_tmp(Nint,2,n)
|
||||
double precision, intent(out) :: v_0(sze_8,N_st), s_0(sze_8,N_st)
|
||||
double precision, intent(in) :: u_0(sze_8,N_st)
|
||||
double precision, intent(in) :: H_jj(n), S2_jj(n)
|
||||
|
||||
PROVIDE ref_bitmask_energy
|
||||
|
||||
double precision, allocatable :: vt(:,:)
|
||||
integer, allocatable :: idx(:)
|
||||
integer :: i,j, jj, l
|
||||
double precision :: hij
|
||||
|
||||
do i=1,n
|
||||
v_0(i,:) = H_jj(i) * u_0(i,:)
|
||||
enddo
|
||||
|
||||
allocate(idx(0:n), vt(N_st,n))
|
||||
Vt = 0.d0
|
||||
!$OMP PARALLEL DO DEFAULT(shared) PRIVATE(i,idx,jj,j,degree,exc,phase,hij,l) SCHEDULE(static,1)
|
||||
do i=2,n
|
||||
idx(0) = i
|
||||
call filter_connected(keys_tmp,keys_tmp(1,1,i),Nint,i-1,idx)
|
||||
do jj=1,idx(0)
|
||||
j = idx(jj)
|
||||
double precision :: phase
|
||||
integer :: degree
|
||||
integer :: exc(0:2,2,2)
|
||||
call get_excitation(keys_tmp(1,1,j),keys_tmp(1,1,i),exc,degree,phase,Nint)
|
||||
! if ((degree == 2).and.(exc(0,1,1)==1)) then
|
||||
! continue
|
||||
! else
|
||||
! cycle
|
||||
! endif
|
||||
! if ((degree == 2).and.(exc(0,1,1)==1)) cycle
|
||||
! if ((degree > 1)) cycle
|
||||
! if (exc(0,1,2) /= 0) cycle
|
||||
! if (exc(0,1,1) == 2) cycle
|
||||
! if (exc(0,1,2) == 2) cycle
|
||||
! if ((degree==1).and.(exc(0,1,2) == 1)) cycle
|
||||
call i_H_j(keys_tmp(1,1,j),keys_tmp(1,1,i),Nint,hij)
|
||||
do l=1,N_st
|
||||
!$OMP ATOMIC
|
||||
vt (l,i) = vt (l,i) + hij*u_0(j,l)
|
||||
!$OMP ATOMIC
|
||||
vt (l,j) = vt (l,j) + hij*u_0(i,l)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END PARALLEL DO
|
||||
do i=1,n
|
||||
v_0(i,:) = v_0(i,:) + vt(:,i)
|
||||
enddo
|
||||
end
|
||||
|
||||
Loading…
Reference in New Issue
Block a user