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https://github.com/LCPQ/quantum_package
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Minor changes
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@ -47,8 +47,8 @@ program full_ci
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print *, 'N_det = ', N_det
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print *, 'N_states = ', N_states
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print *, 'PT2 = ', pt2
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print *, 'E = ', CI_energy
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print *, 'E+PT2 = ', CI_energy+pt2
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print *, 'E = ', CI_energy(1:N_states)
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print *, 'E+PT2 = ', CI_energy(1:N_states)+pt2(1:N_states)
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print *, '-----'
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call ezfio_set_cas_sd_energy(CI_energy(1))
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enddo
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@ -64,8 +64,8 @@ program full_ci
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print *, 'N_det = ', N_det
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print *, 'N_states = ', N_states
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print *, 'PT2 = ', pt2
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print *, 'E = ', CI_energy
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print *, 'E+PT2 = ', CI_energy+pt2
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print *, 'E = ', CI_energy(1:N_states)
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print *, 'E+PT2 = ', CI_energy(1:N_states)+pt2(1:N_states)
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print *, '-----'
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call ezfio_set_cas_sd_energy_pt2(CI_energy(1)+pt2(1))
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endif
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@ -686,12 +686,12 @@ END_PROVIDER
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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(N_det_ref+1, nex), A_val(N_det_ref+1, nex))
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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(A_val_mwen(nex), A_ind_mwen(nex))
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allocate(N_col(nex), col_shortcut(nex))
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allocate (x_new(nex))
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allocate(x_new(nex))
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do s = 1, N_states
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@ -740,6 +740,7 @@ END_PROVIDER
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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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!$OMP END DO
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@ -748,32 +749,32 @@ END_PROVIDER
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AtB = 0d0
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AtA_size = 0
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wk = 0
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col_shortcut = 0
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N_col = 0
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!$OMP PARALLEL DO schedule(dynamic, 100) 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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!$OMP PARALLEL default(none) shared(k, psi_non_ref_coef, A_ind, A_val, x, N_det_ref, nex, N_det_non_ref)&
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!$OMP private(at_row, a_col, t, i, r1, r2, wk, A_ind_mwen, A_val_mwen)&
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!$OMP shared(col_shortcut, N_col, AtB, AtA_size, AtA_val, AtA_ind, s)
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!$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,N_det_ref
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if(A_ind(i, at_row) == 0) exit
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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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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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r1 += 1
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r1 = r1+1
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else if(A_ind(r1, at_row) > A_ind(r2, a_col)) then
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r2 += 1
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r2 = r2+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 += 1
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r2 += 1
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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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@ -791,12 +792,20 @@ END_PROVIDER
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!$OMP CRITICAL
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col_shortcut(at_row) = AtA_size+1
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N_col(at_row) = wk
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AtA_ind(AtA_size+1:AtA_size+wk) = A_ind_mwen(:wk)
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AtA_val(AtA_size+1:AtA_size+wk) = A_val_mwen(:wk)
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if (AtA_size+wk > size(AtA_ind,1)) then
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print *, AtA_size+wk , size(AtA_ind,1)
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stop 'too small'
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endif
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do i=1,wk
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AtA_ind(AtA_size+i) = A_ind_mwen(i)
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AtA_val(AtA_size+i) = A_val_mwen(i)
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enddo
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AtA_size += wk
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!$OMP END CRITICAL
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end if
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end do
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!$OMP END DO
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!$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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