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https://github.com/LCPQ/quantum_package
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Removed S2 in MRCC
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12d3c31b48
commit
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@ -135,58 +135,9 @@ END_PROVIDER
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END_PROVIDER
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BEGIN_PROVIDER [ integer, mrcc_S2A_ind, (0:N_det_ref*mo_tot_num, n_exc_active) ]
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&BEGIN_PROVIDER [ double precision, mrcc_S2A_val, (N_states, N_det_ref*mo_tot_num, n_exc_active) ]
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implicit none
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BEGIN_DOC
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! A is active_excitation_to_determinants in S^2.
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END_DOC
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integer :: a_coll, a_col
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integer :: i,j,idx,s
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double precision :: sij
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double precision, allocatable :: tmp(:,:)
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logical, allocatable :: ok(:)
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mrcc_S2A_val = 0.d0
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print *, 'Computing S2A'
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!$OMP PARALLEL DEFAULT(SHARED) PRIVATE(a_coll,idx,i,sij,s,tmp,ok,j)
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allocate(tmp(N_states,N_det_non_ref), ok(N_det_non_ref))
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!$OMP DO
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do a_coll=1, n_exc_active
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tmp = 0.d0
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ok = .False.
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do idx=1, active_excitation_to_determinants_idx(0,a_coll)
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i = active_excitation_to_determinants_idx(idx,a_coll)
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do j=1,N_det_non_ref
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call get_s2(psi_non_ref(1,1,i), psi_non_ref(1,1,j), N_int, sij)
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if (sij /= 0.d0) then
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do s=1,N_states
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tmp(s,j) = tmp(s,j) + sij*active_excitation_to_determinants_val(s,idx,a_coll)
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enddo
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ok(j) = .True.
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endif
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enddo
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enddo
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idx = 0
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do j=1,N_det_non_ref
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if (ok(j)) then
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idx = idx+1
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mrcc_S2A_ind(idx,a_coll) = j
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do s=1,N_states
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mrcc_S2A_val(s,idx,a_coll) = tmp(s,j)
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enddo
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endif
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enddo
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mrcc_S2A_ind(0,a_coll) = idx
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enddo
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!$OMP END DO
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deallocate(tmp,ok)
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!$OMP END PARALLEL
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END_PROVIDER
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BEGIN_PROVIDER [ integer, mrcc_AtA_ind, (N_det_ref * n_exc_active) ]
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&BEGIN_PROVIDER [ double precision, mrcc_AtA_val, (N_states, N_det_ref * n_exc_active) ]
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&BEGIN_PROVIDER [ double precision, mrcc_AtS2A_val, (N_states, N_det_ref * n_exc_active) ]
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&BEGIN_PROVIDER [ integer, mrcc_col_shortcut, (n_exc_active) ]
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&BEGIN_PROVIDER [ integer, mrcc_N_col, (n_exc_active) ]
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implicit none
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@ -195,14 +146,13 @@ END_PROVIDER
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END_DOC
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integer :: AtA_size, i,k
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integer :: at_roww, at_row, wk, a_coll, a_col, r1, r2, s
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double precision, allocatable :: t(:), ts(:), A_val_mwen(:,:), As2_val_mwen(:,:)
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double precision, allocatable :: t(:), A_val_mwen(:,:), As2_val_mwen(:,:)
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integer, allocatable :: A_ind_mwen(:)
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double precision :: sij
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PROVIDE psi_non_ref mrcc_S2A_val
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PROVIDE psi_non_ref
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mrcc_AtA_ind(:) = 0
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mrcc_AtA_val(:,:) = 0.d0
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mrcc_AtS2A_val(:,:) = 0.d0
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mrcc_col_shortcut(:) = 0
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mrcc_N_col(:) = 0
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AtA_size = 0
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@ -210,11 +160,11 @@ END_PROVIDER
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!$OMP PARALLEL default(none) shared(k, active_excitation_to_determinants_idx,&
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!$OMP active_excitation_to_determinants_val, hh_nex) &
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!$OMP private(at_row, a_col, t, ts, i, r1, r2, wk, A_ind_mwen, A_val_mwen,&
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!$OMP private(at_row, a_col, t, i, r1, r2, wk, A_ind_mwen, A_val_mwen,&
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!$OMP As2_val_mwen, a_coll, at_roww,sij) &
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!$OMP shared(N_states,mrcc_col_shortcut, mrcc_S2A_val, mrcc_S2A_ind, mrcc_N_col, AtA_size, mrcc_AtA_val, mrcc_AtA_ind, &
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!$OMP n_exc_active, active_pp_idx,psi_non_ref,mrcc_AtS2A_val)
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allocate(A_val_mwen(N_states,hh_nex), As2_val_mwen(N_states,hh_nex), A_ind_mwen(hh_nex), t(N_states), ts(N_states))
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!$OMP shared(N_states,mrcc_col_shortcut, mrcc_N_col, AtA_size, mrcc_AtA_val, mrcc_AtA_ind, &
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!$OMP n_exc_active, active_pp_idx,psi_non_ref)
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allocate(A_val_mwen(N_states,hh_nex), As2_val_mwen(N_states,hh_nex), A_ind_mwen(hh_nex), t(N_states) )
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!$OMP DO schedule(dynamic, 100)
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do at_roww = 1, n_exc_active ! hh_nex
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@ -241,36 +191,6 @@ END_PROVIDER
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end if
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end do
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ts(:) = 0d0
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r1 = 1
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r2 = 1
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do while ((active_excitation_to_determinants_idx(r1, at_roww) /= 0).and.(mrcc_S2A_ind(r2, a_coll) /= 0))
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if(active_excitation_to_determinants_idx(r1, at_roww) > mrcc_S2A_ind(r2, a_coll)) then
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r2 = r2+1
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else if(active_excitation_to_determinants_idx(r1, at_roww) < mrcc_S2A_ind(r2, a_coll)) then
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r1 = r1+1
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else
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do s=1,N_states
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ts(s) = ts(s) + active_excitation_to_determinants_val(s,r1, at_roww) * mrcc_S2A_val(s,r2, a_coll)
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enddo
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r1 = r1+1
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r2 = r2+1
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end if
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end do
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if(a_col == at_row) then
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do s=1,N_states
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t(s) = t(s) + 1.d0
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enddo
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end if
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if(sum(abs(t)+abs(ts)) /= 0.d0) then
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wk += 1
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A_ind_mwen(wk) = a_col
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do s=1,N_states
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A_val_mwen(s,wk) = t(s)
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As2_val_mwen(s,wk) = ts(s)
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enddo
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end if
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end do
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if(wk /= 0) then
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@ -285,7 +205,6 @@ END_PROVIDER
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mrcc_AtA_ind(AtA_size+i) = A_ind_mwen(i)
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do s=1,N_states
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mrcc_AtA_val(s,AtA_size+i) = A_val_mwen(s,i)
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mrcc_AtS2A_val(s,AtA_size+i) = As2_val_mwen(s,i)
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enddo
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enddo
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AtA_size += wk
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@ -293,7 +212,7 @@ END_PROVIDER
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end if
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end do
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!$OMP END DO NOWAIT
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deallocate (A_ind_mwen, A_val_mwen, As2_val_mwen, t, ts)
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deallocate (A_ind_mwen, A_val_mwen, As2_val_mwen, t)
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!$OMP END PARALLEL
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print *, "ATA SIZE", ata_size
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@ -707,23 +707,11 @@ END_PROVIDER
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x_new = x
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double precision :: s2(N_states), s2_local, dx, s2_init(N_states)
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double precision :: factor, resold
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factor = 1.d0
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resold = huge(1.d0)
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s2_init(s) = S_z2_Sz
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do hh = 1, hh_shortcut(0)
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do pp = hh_shortcut(hh), hh_shortcut(hh+1)-1
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if(is_active_exc(pp)) cycle
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do i=mrcc_col_shortcut(a_coll), mrcc_col_shortcut(a_coll) + mrcc_N_col(a_coll) - 1
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s2_init(s) = s2_init(s) + X(pp)*X(mrcc_AtA_ind(i))*mrcc_AtS2A_val(s,i)
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end do
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enddo
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end do
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do k=0,100000
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s2_local = s2_init(s)
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!$OMP PARALLEL default(shared) private(cx, dx, i, j, a_col, a_coll)
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!$OMP DO
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@ -732,31 +720,18 @@ END_PROVIDER
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enddo
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!$OMP END DO
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!$OMP DO REDUCTION(+:s2_local)
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do a_coll = 1, n_exc_active
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a_col = active_pp_idx(a_coll)
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do i=mrcc_col_shortcut(a_coll), mrcc_col_shortcut(a_coll) + mrcc_N_col(a_coll) - 1
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s2_local = s2_local + X(a_col)*X(mrcc_AtA_ind(i))*mrcc_AtS2A_val(s,i)
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end do
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end do
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!$OMP END DO
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!$OMP DO
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do a_coll = 1, n_exc_active
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a_col = active_pp_idx(a_coll)
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cx = 0.d0
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dx = 0.d0
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do i=mrcc_col_shortcut(a_coll), mrcc_col_shortcut(a_coll) + mrcc_N_col(a_coll) - 1
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cx = cx + x(mrcc_AtA_ind(i)) * mrcc_AtA_val(s,i)
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dx = dx + (s2_local-expected_s2)*x(mrcc_AtA_ind(i)) * mrcc_AtS2A_val(s,i)
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end do
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x_new(a_col) = AtB(a_col) + (cx+dx) * factor
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x_new(a_col) = AtB(a_col) + cx * factor
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end do
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!$OMP END DO
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!$OMP END PARALLEL
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s2(s) = s2_local
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res = 0.d0
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@ -776,12 +751,11 @@ END_PROVIDER
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resold = res
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if(mod(k, 100) == 0) then
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print *, "res ", k, res, s2(s)
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print *, "res ", k, res
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end if
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if(res < 1d-9) exit
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end do
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s2(s) = s2_local
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norm = 0.d0
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do i=1,N_det_non_ref
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@ -923,7 +897,6 @@ END_PROVIDER
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! Avoid numerical instabilities
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f = min(f,2.d0)
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f = max(f,-2.d0)
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f = 1.d0
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norm = norm + f*f *rho_mrcc(i,s)*rho_mrcc(i,s)
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rho_mrcc(i,s) = f
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@ -944,7 +917,6 @@ END_PROVIDER
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norm = norm*f
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print *, 'norm of |T Psi_0> = ', dsqrt(norm)
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print *, 'S^2 |T Psi_0> = ', s2(s)
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do i=1,N_det_ref
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norm = norm + psi_ref_coef(i,s)*psi_ref_coef(i,s)
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@ -953,7 +925,6 @@ END_PROVIDER
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do i=1,N_det_non_ref
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rho_mrcc(i,s) = rho_mrcc(i,s) * f
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enddo
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rho_mrcc = 1.d0
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! rho_mrcc now contains the product of the scaling factors and the
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! normalization constant
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