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https://github.com/LCPQ/quantum_package
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Fixed FCI test
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@ -137,6 +137,11 @@ subroutine H_S2_u_0_nstates_openmp_work_$N_int(v_t,s_t,u_t,N_st,sze,istart,iend,
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integer, allocatable :: idx(:), idx0(:)
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integer :: maxab, n_singles_a, n_singles_b, kcol_prev
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integer*8 :: k8
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logical :: compute_singles
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!TODO
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compute_singles = .True.
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maxab = max(N_det_alpha_unique, N_det_beta_unique)+1
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allocate(idx0(maxab))
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@ -161,7 +166,7 @@ subroutine H_S2_u_0_nstates_openmp_work_$N_int(v_t,s_t,u_t,N_st,sze,istart,iend,
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!$OMP psi_bilinear_matrix_columns_loc, &
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!$OMP psi_bilinear_matrix_transp_rows_loc, &
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!$OMP istart, iend, istep, irp_here, v_t, s_t, &
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!$OMP ishift, idx0, u_t, maxab) &
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!$OMP ishift, idx0, u_t, maxab, save_singles) &
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!$OMP PRIVATE(krow, kcol, tmp_det, spindet, k_a, k_b, i, &
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!$OMP lcol, lrow, l_a, l_b, &
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!$OMP buffer, doubles, n_doubles, &
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@ -196,11 +201,13 @@ subroutine H_S2_u_0_nstates_openmp_work_$N_int(v_t,s_t,u_t,N_st,sze,istart,iend,
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tmp_det(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
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if (kcol /= kcol_prev) then
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tmp_det(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
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call get_all_spin_singles_$N_int( &
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psi_det_beta_unique, idx0, &
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tmp_det(1,2), N_det_beta_unique, &
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singles_b, n_singles_b)
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if (compute_singles) then
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tmp_det(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
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call get_all_spin_singles_$N_int( &
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psi_det_beta_unique, idx0, &
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tmp_det(1,2), N_det_beta_unique, &
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singles_b, n_singles_b)
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endif
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endif
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kcol_prev = kcol
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@ -215,21 +222,23 @@ subroutine H_S2_u_0_nstates_openmp_work_$N_int(v_t,s_t,u_t,N_st,sze,istart,iend,
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l_a = psi_bilinear_matrix_columns_loc(lcol)
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ASSERT (l_a <= N_det)
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do j=1,psi_bilinear_matrix_columns_loc(lcol+1) - psi_bilinear_matrix_columns_loc(lcol)
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lrow = psi_bilinear_matrix_rows(l_a)
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ASSERT (lrow <= N_det_alpha_unique)
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if (compute_singles) then
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do j=1,psi_bilinear_matrix_columns_loc(lcol+1) - psi_bilinear_matrix_columns_loc(lcol)
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lrow = psi_bilinear_matrix_rows(l_a)
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ASSERT (lrow <= N_det_alpha_unique)
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buffer(1:$N_int,j) = psi_det_alpha_unique(1:$N_int, lrow) ! hot spot
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buffer(1:$N_int,j) = psi_det_alpha_unique(1:$N_int, lrow) ! hot spot
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ASSERT (l_a <= N_det)
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idx(j) = l_a
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l_a = l_a+1
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enddo
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j = j-1
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ASSERT (l_a <= N_det)
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idx(j) = l_a
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l_a = l_a+1
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enddo
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j = j-1
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call get_all_spin_singles_$N_int( &
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buffer, idx, tmp_det(1,1), j, &
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singles_a, n_singles_a )
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call get_all_spin_singles_$N_int( &
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buffer, idx, tmp_det(1,1), j, &
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singles_a, n_singles_a )
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endif
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! Loop over alpha singles
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! -----------------------
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@ -21,12 +21,12 @@ function run() {
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@test "NH3" { # 10.6657s
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qp_set_mo_class nh3.ezfio -core "[1-4]" -act "[5-72]"
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run nh3.ezfio -56.2447484821590 1.e-8
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run nh3.ezfio -56.2447484821590 1.e-5
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}
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@test "DHNO" { # 11.4721s
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qp_set_mo_class dhno.ezfio -core "[1-7]" -act "[8-64]"
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run dhno.ezfio -130.459030395165 1.e-8
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run dhno.ezfio -130.45902272485 1.e-5
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}
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@test "HCO" { # 12.2868s
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@ -66,7 +66,7 @@ function run() {
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@test "SiH2_3B1" { # 13.938ss
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[[ -n $TRAVIS ]] && skip
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run sih2_3b1.ezfio -290.017547995946 1.e-8
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run sih2_3b1.ezfio -290.017547995946 1.e-5
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}
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@test "H3COH" { # 14.7299s
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@ -87,13 +87,13 @@ function run() {
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@test "ClF" { # 16.8864s
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[[ -n $TRAVIS ]] && skip
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run clf.ezfio -559.1716279723390.00021062
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run clf.ezfio -559.171627972338 0.00021062
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}
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@test "SO2" { # 17.5645s
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[[ -n $TRAVIS ]] && skip
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qp_set_mo_class so2.ezfio -core "[1-8]" -act "[9-87]"
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run so2.ezfio -41.5746738710646 1.e-8
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run so2.ezfio -41.5746738710646 1.e-5
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}
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@test "C2H2" { # 17.6827s
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