519 lines
15 KiB
Fortran
519 lines
15 KiB
Fortran
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subroutine H_u_0_nstates(v_0,u_0,H_jj,n,keys_tmp,Nint,N_st,sze)
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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
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double precision, intent(out) :: v_0(sze,N_st)
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double precision, intent(in) :: u_0(sze,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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subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze)
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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
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double precision, intent(out) :: v_0(sze,N_st), s_0(sze,N_st)
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double precision, intent(in) :: u_0(sze,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
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!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: vt, ut, st
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N_st_8 = align_double(N_st)
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ASSERT (Nint > 0)
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ASSERT (Nint == N_int)
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ASSERT (n>0)
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PROVIDE ref_bitmask_energy
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allocate (shortcut(0:n+1,2), sort_idx(n,2), sorted(Nint,n,2), version(Nint,n,2))
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allocate( ut(N_st_8,n))
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v_0 = 0.d0
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s_0 = 0.d0
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call sort_dets_ab_v(keys_tmp, sorted(1,1,1), sort_idx(1,1), shortcut(0,1), version(1,1,1), n, Nint)
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call sort_dets_ba_v(keys_tmp, sorted(1,1,2), sort_idx(1,2), shortcut(0,2), version(1,1,2), n, Nint)
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!$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,s_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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!$OMP DO SCHEDULE(static,4)
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do sh=1,shortcut(0,2)
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do i=shortcut(sh,2),shortcut(sh+1,2)-1
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org_i = sort_idx(i,2)
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do j=shortcut(sh,2),shortcut(sh+1,2)-1
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org_j = sort_idx(j,2)
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ext = popcnt(xor(sorted(1,i,2), sorted(1,j,2)))
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if (ext > 4) cycle
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do ni=2,Nint
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ext = ext + popcnt(xor(sorted(ni,i,2), sorted(ni,j,2)))
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if (ext > 4) exit
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end do
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if(ext == 4) then
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call i_h_j (keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,hij)
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call get_s2(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,s2)
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do istate=1,n_st
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vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,j)
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st (istate,org_i) = st (istate,org_i) + s2*ut(istate,j)
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enddo
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end if
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end do
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end do
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enddo
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!$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,4)
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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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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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|
!$OMP ATOMIC
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|
v_0(i,istate) = v_0(i,istate) + vt(istate,i)
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|
!$OMP ATOMIC
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|
s_0(i,istate) = s_0(i,istate) + st(istate,i)
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|
enddo
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|
enddo
|
|
|
|
deallocate(vt,st)
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|
!$OMP END PARALLEL
|
|
|
|
do istate=1,N_st
|
|
do i=1,n
|
|
v_0(i,istate) = v_0(i,istate) + H_jj(i) * u_0(i,istate)
|
|
s_0(i,istate) = s_0(i,istate) + s2_jj(i)* u_0(i,istate)
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|
enddo
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|
enddo
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|
deallocate (shortcut, sort_idx, sorted, version, ut)
|
|
end
|
|
|
|
subroutine H_S2_u_0_nstates_test(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze)
|
|
use bitmasks
|
|
implicit none
|
|
integer, intent(in) :: N_st,n,Nint, sze
|
|
integer(bit_kind), intent(in) :: keys_tmp(Nint,2,n)
|
|
double precision, intent(inout) :: v_0(sze,N_st), s_0(sze,N_st)
|
|
double precision, intent(in) :: u_0(sze,N_st)
|
|
double precision, intent(in) :: H_jj(n), S2_jj(n)
|
|
|
|
PROVIDE ref_bitmask_energy
|
|
|
|
double precision, allocatable :: vt(:,:)
|
|
integer, allocatable :: idx(:)
|
|
integer :: i,j, jj, l
|
|
double precision :: hij
|
|
|
|
do i=1,n
|
|
v_0(i,:) = H_jj(i) * u_0(i,:)
|
|
enddo
|
|
|
|
allocate(idx(0:n), vt(N_st,n))
|
|
Vt = 0.d0
|
|
!$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 ((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(0,1,1) == 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
|
|
|