mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-22 12:23:48 +01:00
Anthony Scemama
GitHub
commit
4694c08979
@ -616,203 +616,301 @@ END_PROVIDER
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BEGIN_PROVIDER [ double precision, dIj_unique, (hh_shortcut(hh_shortcut(0)+1)-1, N_states) ]
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&BEGIN_PROVIDER [ double precision, rho_mrcc, (N_det_non_ref, N_states) ]
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implicit none
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logical :: ok
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integer :: i, j, k, s, II, pp, hh, ind, wk, nex, a_col, at_row
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integer, external :: searchDet, unsortedSearchDet
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integer(bit_kind) :: myDet(N_int, 2), myMask(N_int, 2)
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integer :: N, INFO, AtA_size, r1, r2
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double precision , allocatable :: AtB(:), AtA_val(:), A_val(:,:), x(:), x_new(:), A_val_mwen(:)
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double precision :: t, norm, cx, res
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integer, allocatable :: A_ind(:,:), lref(:), AtA_ind(:), A_ind_mwen(:), col_shortcut(:), N_col(:)
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double precision :: phase
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nex = hh_shortcut(hh_shortcut(0)+1)-1
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print *, "TI", nex, N_det_non_ref
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allocate(A_ind(0:N_det_ref+1, nex), A_val(N_det_ref+1, nex))
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allocate(AtA_ind(N_det_ref * nex), AtA_val(N_det_ref * nex)) !!!!! MAY BE TOO SMALL ? !!!!!!!!
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allocate(x(nex), AtB(nex))
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allocate(N_col(nex), col_shortcut(nex))
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allocate(x_new(nex))
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do s = 1, N_states
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A_val = 0d0
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A_ind = 0
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AtA_ind = 0
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AtA_val = 0d0
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x = 0d0
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A_val_mwen = 0d0
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N_col = 0
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col_shortcut = 0
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!$OMP PARALLEL default(none) shared(psi_non_ref, hh_exists, pp_exists, N_int, A_val, A_ind)&
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!$OMP shared(s, hh_shortcut, psi_ref_coef, N_det_non_ref, psi_non_ref_sorted, psi_non_ref_sorted_idx, psi_ref, N_det_ref)&
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!$OMP private(lref, pp, II, ok, myMask, myDet, ind, phase, wk)
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allocate(lref(N_det_non_ref))
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!$OMP DO schedule(static,10)
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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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lref = 0
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do II = 1, N_det_ref
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call apply_hole_local(psi_ref(1,1,II), hh_exists(1, hh), myMask, ok, N_int)
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if(.not. ok) cycle
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call apply_particle_local(myMask, pp_exists(1, pp), myDet, ok, N_int)
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if(.not. ok) cycle
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ind = searchDet(psi_non_ref_sorted(1,1,1), myDet(1,1), N_det_non_ref, N_int)
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if(ind /= -1) then
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call get_phase(myDet(1,1), psi_ref(1,1,II), phase, N_int)
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if (phase > 0.d0) then
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lref(psi_non_ref_sorted_idx(ind)) = II
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else
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lref(psi_non_ref_sorted_idx(ind)) = -II
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endif
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end if
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end do
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wk = 0
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do i=1, N_det_non_ref
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if(lref(i) > 0) then
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wk += 1
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A_val(wk, pp) = psi_ref_coef(lref(i), s)
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A_ind(wk, pp) = i
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else if(lref(i) < 0) then
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wk += 1
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A_val(wk, pp) = -psi_ref_coef(-lref(i), s)
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A_ind(wk, pp) = i
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end if
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end do
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A_ind(0,pp) = wk
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end do
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end do
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!$OMP END DO
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deallocate(lref)
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!$OMP END PARALLEL
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print *, 'Done building A_val, A_ind'
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AtB = 0d0
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AtA_size = 0
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col_shortcut = 0
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N_col = 0
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!$OMP PARALLEL default(none) shared(k, psi_non_ref_coef, A_ind, A_val, x, N_det_ref, nex, N_det_non_ref)&
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!$OMP private(at_row, a_col, t, i, r1, r2, wk, A_ind_mwen, A_val_mwen)&
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!$OMP shared(col_shortcut, N_col, AtB, AtA_size, AtA_val, AtA_ind, s)
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allocate(A_val_mwen(nex), A_ind_mwen(nex))
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A_ind_mwen = 0
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!$OMP DO schedule(dynamic, 100)
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do at_row = 1, nex
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wk = 0
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if(mod(at_row, 10000) == 0) print *, "AtA", at_row, "/", nex
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do i=1,A_ind(0,at_row)
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AtB(at_row) = AtB(at_row) + psi_non_ref_coef(A_ind(i, at_row), s) * A_val(i, at_row)
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end do
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implicit none
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logical :: ok
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integer :: i, j, k, s, II, pp, ppp, hh, ind, wk, nex, a_col, at_row
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integer, external :: searchDet, unsortedSearchDet
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integer(bit_kind) :: myDet(N_int, 2), myMask(N_int, 2)
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integer :: N, INFO, AtA_size, r1, r2
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double precision , allocatable :: AtB(:), AtA_val(:), A_val(:,:), x(:), x_new(:), A_val_mwen(:)
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double precision :: t, norm, cx, res
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integer, allocatable :: A_ind(:,:), lref(:), AtA_ind(:), A_ind_mwen(:), col_shortcut(:), N_col(:)
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double precision :: phase
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integer, allocatable :: pathTo(:), active_hh_idx(:), active_pp_idx(:)
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logical, allocatable :: active(:)
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double precision, allocatable :: rho_mrcc_init(:,:)
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integer :: nactive
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nex = hh_shortcut(hh_shortcut(0)+1)-1
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print *, "TI", nex, N_det_non_ref
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allocate(pathTo(N_det_non_ref), active(nex))
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allocate(active_pp_idx(nex), active_hh_idx(nex))
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allocate(rho_mrcc_init(N_det_non_ref, N_states))
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pathTo = 0
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active = .false.
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nactive = 0
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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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do II = 1, N_det_ref
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call apply_hole_local(psi_ref(1,1,II), hh_exists(1, hh), myMask, ok, N_int)
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if(.not. ok) cycle
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call apply_particle_local(myMask, pp_exists(1, pp), myDet, ok, N_int)
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if(.not. ok) cycle
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ind = searchDet(psi_non_ref_sorted(1,1,1), myDet(1,1), N_det_non_ref, N_int)
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if(ind == -1) cycle
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ind = psi_non_ref_sorted_idx(ind)
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if(pathTo(ind) == 0) then
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pathTo(ind) = pp
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else
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active(pp) = .true.
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active(pathTo(ind)) = .true.
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end if
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end do
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end do
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end do
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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(active(pp)) then
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nactive = nactive + 1
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active_hh_idx(nactive) = hh
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active_pp_idx(nactive) = pp
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end if
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end do
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end do
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print *, nactive, "inact/", size(active)
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allocate(A_ind(0:N_det_ref+1, nactive), A_val(N_det_ref+1, nactive))
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allocate(AtA_ind(N_det_ref * nactive), AtA_val(N_det_ref * nactive))
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allocate(x(nex), AtB(nex))
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allocate(N_col(nactive), col_shortcut(nactive))
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allocate(x_new(nex))
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do a_col = 1, nex
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t = 0d0
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r1 = 1
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r2 = 1
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do while ((A_ind(r1, at_row) /= 0).and.(A_ind(r2, a_col) /= 0))
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if(A_ind(r1, at_row) > A_ind(r2, a_col)) then
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r2 = r2+1
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else if(A_ind(r1, at_row) < A_ind(r2, a_col)) then
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r1 = r1+1
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else
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t = t - A_val(r1, at_row) * A_val(r2, a_col)
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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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t = t + 1.d0
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end if
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if(t /= 0.d0) then
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wk += 1
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A_ind_mwen(wk) = a_col
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A_val_mwen(wk) = t
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end if
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end do
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if(wk /= 0) then
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!$OMP CRITICAL
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col_shortcut(at_row) = AtA_size+1
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N_col(at_row) = wk
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if (AtA_size+wk > size(AtA_ind,1)) then
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print *, AtA_size+wk , size(AtA_ind,1)
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stop 'too small'
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endif
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do i=1,wk
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AtA_ind(AtA_size+i) = A_ind_mwen(i)
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AtA_val(AtA_size+i) = A_val_mwen(i)
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enddo
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AtA_size += wk
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!$OMP END CRITICAL
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end if
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end do
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!$OMP END DO NOWAIT
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deallocate (A_ind_mwen, A_val_mwen)
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!$OMP END PARALLEL
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if(AtA_size > size(AtA_val)) stop "SIZA"
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print *, "ATA SIZE", ata_size
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do i=1,nex
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x(i) = AtB(i)
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enddo
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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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do k=0,100000
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!$OMP PARALLEL default(shared) private(cx, i, j, a_col)
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!$OMP DO
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do i=1,N_det_non_ref
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rho_mrcc(i,s) = 0.d0
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enddo
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!$OMP END DO
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!$OMP DO
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do a_col = 1, nex
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cx = 0d0
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do i=col_shortcut(a_col), col_shortcut(a_col) + N_col(a_col) - 1
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cx = cx + x(AtA_ind(i)) * AtA_val(i)
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end do
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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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res = 0.d0
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do a_col=1,nex
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res = res + (X_new(a_col) - X(a_col))*(X_new(a_col) - X(a_col))
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end do
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if (res < resold) then
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do a_col=1,nex
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do j=1,N_det_non_ref
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i = A_ind(j,a_col)
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if (i==0) exit
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rho_mrcc(i,s) = rho_mrcc(i,s) + A_val(j,a_col) * X_new(a_col)
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enddo
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X(a_col) = X_new(a_col)
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end do
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! factor = 1.d0
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else
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factor = -factor * 0.5d0
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endif
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resold = res
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do s = 1, N_states
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A_val = 0d0
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A_ind = 0
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AtA_ind = 0
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AtB = 0d0
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AtA_val = 0d0
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x = 0d0
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N_col = 0
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col_shortcut = 0
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!$OMP PARALLEL default(none) shared(psi_non_ref, hh_exists, pp_exists, N_int, A_val, A_ind)&
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!$OMP shared(s, hh_shortcut, psi_ref_coef, N_det_non_ref, psi_non_ref_sorted, psi_non_ref_sorted_idx, psi_ref, N_det_ref)&
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!$OMP shared(active, active_hh_idx, active_pp_idx, nactive)&
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!$OMP private(lref, pp, II, ok, myMask, myDet, ind, phase, wk, ppp, hh)
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allocate(lref(N_det_non_ref))
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!$OMP DO schedule(static,10)
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do ppp=1,nactive
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pp = active_pp_idx(ppp)
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hh = active_hh_idx(ppp)
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lref = 0
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do II = 1, N_det_ref
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call apply_hole_local(psi_ref(1,1,II), hh_exists(1, hh), myMask, ok, N_int)
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if(.not. ok) cycle
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call apply_particle_local(myMask, pp_exists(1, pp), myDet, ok, N_int)
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if(.not. ok) cycle
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ind = searchDet(psi_non_ref_sorted(1,1,1), myDet(1,1), N_det_non_ref, N_int)
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if(ind /= -1) then
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call get_phase(myDet(1,1), psi_ref(1,1,II), phase, N_int)
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if (phase > 0.d0) then
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lref(psi_non_ref_sorted_idx(ind)) = II
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else
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lref(psi_non_ref_sorted_idx(ind)) = -II
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endif
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end if
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end do
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wk = 0
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do i=1, N_det_non_ref
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if(lref(i) > 0) then
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wk += 1
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A_val(wk, ppp) = psi_ref_coef(lref(i), s)
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A_ind(wk, ppp) = i
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else if(lref(i) < 0) then
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wk += 1
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A_val(wk, ppp) = -psi_ref_coef(-lref(i), s)
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A_ind(wk, ppp) = i
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end if
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end do
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A_ind(0,ppp) = wk
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end do
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!$OMP END DO
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deallocate(lref)
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!$OMP END PARALLEL
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if(mod(k, 100) == 0) then
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print *, "res", k, res
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end if
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if(res < 1d-8) exit
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end do
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! rho_mrcc now contains A.X
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norm = 0.d0
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print *, 'Done building A_val, A_ind'
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AtA_size = 0
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col_shortcut = 0
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N_col = 0
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integer :: a_coll, at_roww
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!$OMP PARALLEL default(none) shared(k, psi_non_ref_coef, A_ind, A_val, x, N_det_ref, nex, N_det_non_ref)&
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!$OMP private(at_row, a_col, t, i, j, r1, r2, wk, A_ind_mwen, A_val_mwen, a_coll, at_roww)&
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!$OMP shared(col_shortcut, N_col, AtB, AtA_size, AtA_val, AtA_ind, s, nactive, active_pp_idx)
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allocate(A_val_mwen(nex), A_ind_mwen(nex))
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!$OMP DO schedule(dynamic, 100)
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do at_roww = 1, nactive ! nex
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at_row = active_pp_idx(at_roww)
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wk = 0
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if(mod(at_roww, 100) == 0) print *, "AtA", at_row, "/", nex
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do i=1,A_ind(0,at_roww)
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j = active_pp_idx(i)
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AtB(at_row) = AtB(at_row) + psi_non_ref_coef(A_ind(i, at_roww), s) * A_val(i, at_roww)
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end do
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do a_coll = 1, nactive
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a_col = active_pp_idx(a_coll)
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t = 0d0
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r1 = 1
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r2 = 1
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do while ((A_ind(r1, at_roww) /= 0).and.(A_ind(r2, a_coll) /= 0))
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if(A_ind(r1, at_roww) > A_ind(r2, a_coll)) then
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r2 = r2+1
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else if(A_ind(r1, at_roww) < A_ind(r2, a_coll)) then
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r1 = r1+1
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else
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t = t - A_val(r1, at_roww) * A_val(r2, a_coll)
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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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t = t + 1.d0
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end if
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if(t /= 0.d0) then
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wk += 1
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A_ind_mwen(wk) = a_col
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A_val_mwen(wk) = t
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end if
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end do
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if(wk /= 0) then
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!$OMP CRITICAL
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col_shortcut(at_roww) = AtA_size+1
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N_col(at_roww) = wk
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if (AtA_size+wk > size(AtA_ind,1)) then
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print *, AtA_size+wk , size(AtA_ind,1)
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stop 'too small'
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endif
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do i=1,wk
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AtA_ind(AtA_size+i) = A_ind_mwen(i)
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AtA_val(AtA_size+i) = A_val_mwen(i)
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enddo
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AtA_size += wk
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!$OMP END CRITICAL
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end if
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end do
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!$OMP END DO NOWAIT
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deallocate (A_ind_mwen, A_val_mwen)
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!$OMP END PARALLEL
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print *, "ATA SIZE", ata_size
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x = 0d0
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do a_coll = 1, nactive
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a_col = active_pp_idx(a_coll)
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X(a_col) = AtB(a_col)
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end do
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rho_mrcc_init = 0d0
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allocate(lref(N_det_ref))
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!$OMP PARALLEL DO default(shared) schedule(static, 1) &
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!$OMP private(lref, hh, pp, II, myMask, myDet, ok, ind, phase)
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do hh = 1, hh_shortcut(0)
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do pp = hh_shortcut(hh), hh_shortcut(hh+1)-1
|
||||
if(active(pp)) cycle
|
||||
lref = 0
|
||||
do II=1,N_det_ref
|
||||
call apply_hole_local(psi_ref(1,1,II), hh_exists(1, hh), myMask, ok, N_int)
|
||||
if(.not. ok) cycle
|
||||
call apply_particle_local(myMask, pp_exists(1, pp), myDet, ok, N_int)
|
||||
if(.not. ok) cycle
|
||||
ind = searchDet(psi_non_ref_sorted(1,1,1), myDet(1,1), N_det_non_ref, N_int)
|
||||
if(ind == -1) cycle
|
||||
ind = psi_non_ref_sorted_idx(ind)
|
||||
call get_phase(myDet(1,1), psi_ref(1,1,II), phase, N_int)
|
||||
X(pp) += psi_ref_coef(II,s)**2
|
||||
AtB(pp) += psi_non_ref_coef(ind, s) * psi_ref_coef(II, s) * phase
|
||||
lref(II) = ind
|
||||
if(phase < 0d0) lref(II) = -ind
|
||||
end do
|
||||
X(pp) = AtB(pp) / X(pp)
|
||||
do II=1,N_det_ref
|
||||
if(lref(II) > 0) then
|
||||
rho_mrcc_init(lref(II),s) = psi_ref_coef(II,s) * X(pp)
|
||||
else if(lref(II) < 0) then
|
||||
rho_mrcc_init(-lref(II),s) = -psi_ref_coef(II,s) * X(pp)
|
||||
end if
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
!$OMP END PARALLEL DO
|
||||
|
||||
x_new = x
|
||||
|
||||
double precision :: factor, resold
|
||||
factor = 1.d0
|
||||
resold = huge(1.d0)
|
||||
do k=0,100000
|
||||
!$OMP PARALLEL default(shared) private(cx, i, j, a_col, a_coll)
|
||||
|
||||
!$OMP DO
|
||||
do i=1,N_det_non_ref
|
||||
rho_mrcc(i,s) = rho_mrcc_init(i,s) ! 0d0
|
||||
enddo
|
||||
!$OMP END DO
|
||||
|
||||
!$OMP DO
|
||||
do a_coll = 1, nactive !: nex
|
||||
a_col = active_pp_idx(a_coll)
|
||||
cx = 0d0
|
||||
do i=col_shortcut(a_coll), col_shortcut(a_coll) + N_col(a_coll) - 1
|
||||
cx = cx + x(AtA_ind(i)) * AtA_val(i)
|
||||
end do
|
||||
x_new(a_col) = AtB(a_col) + cx * factor
|
||||
end do
|
||||
!$OMP END DO
|
||||
|
||||
!$OMP END PARALLEL
|
||||
|
||||
res = 0.d0
|
||||
|
||||
|
||||
if (res < resold) then
|
||||
do a_coll=1,nactive ! nex
|
||||
a_col = active_pp_idx(a_coll)
|
||||
do j=1,N_det_non_ref
|
||||
i = A_ind(j,a_coll)
|
||||
if (i==0) exit
|
||||
rho_mrcc(i,s) = rho_mrcc(i,s) + A_val(j,a_coll) * X_new(a_col)
|
||||
enddo
|
||||
res = res + (X_new(a_col) - X(a_col))*(X_new(a_col) - X(a_col))
|
||||
X(a_col) = X_new(a_col)
|
||||
end do
|
||||
factor = 1.d0
|
||||
else
|
||||
factor = -factor * 0.5d0
|
||||
endif
|
||||
resold = res
|
||||
|
||||
if(mod(k, 5) == 0) then
|
||||
print *, "res ", k, res
|
||||
end if
|
||||
|
||||
if(res < 1d-12) exit
|
||||
end do
|
||||
|
||||
|
||||
|
||||
norm = 0.d0
|
||||
do i=1,N_det_non_ref
|
||||
norm = norm + rho_mrcc(i,s)*rho_mrcc(i,s)
|
||||
enddo
|
||||
@ -825,7 +923,7 @@ END_PROVIDER
|
||||
|
||||
print *, k, "res : ", res, "norm : ", sqrt(norm)
|
||||
|
||||
dIj_unique(:size(X), s) = X(:)
|
||||
!dIj_unique(:size(X), s) = X(:)
|
||||
|
||||
norm = 0.d0
|
||||
double precision :: f
|
||||
@ -870,12 +968,14 @@ END_PROVIDER
|
||||
enddo
|
||||
! rho_mrcc now contains the product of the scaling factors and the
|
||||
! normalization constant
|
||||
|
||||
end do
|
||||
|
||||
|
||||
dIj_unique(:size(X), s) = X(:)
|
||||
end do
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ double precision, dij, (N_det_ref, N_det_non_ref, N_states) ]
|
||||
integer :: s,i,j
|
||||
double precision, external :: get_dij_index
|
||||
@ -1141,3 +1241,6 @@ subroutine apply_particle_local(det, exc, res, ok, Nint)
|
||||
ok = .true.
|
||||
end subroutine
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
@ -28,7 +28,7 @@ subroutine run(N_st,energy)
|
||||
enddo
|
||||
SOFT_TOUCH psi_coef ci_energy_dressed
|
||||
call write_double(6,ci_energy_dressed(1),"Final MRCC energy")
|
||||
call ezfio_set_mrcc_cassd_energy(ci_energy_dressed(1))
|
||||
call ezfio_set_mrcepa0_energy(ci_energy_dressed(1))
|
||||
call save_wavefunction
|
||||
energy(:) = ci_energy_dressed(:)
|
||||
else
|
||||
|
||||
Loading…
Reference in New Issue
Block a user