Public Member Functions | |
| procedure | init (this, bspline_grid, first_bspline_index, max_bspline_l, max_prop_l, nuclei, delta_r1, n1, n2, only_on_bto_grid, rmat_radius, dipole_damp_factor, max_l_legendre) |
| Initializes the grid given the B-spline grid, the elementary quadrature rules, etc. | |
| procedure | construct_r1_r2_grids (this, inp_bspline_grid, first_bspline_index, max_bspline_l, max_prop_l, dipole_damp_factor, max_l_legendre, nuclei, delta_r1, x1, w1, n1, x2, w2, n2, only_on_bto_grid, rmat_radius) |
| Constructs the quadrature grids appropriate for the Legendre expansion and evaluates other auxiliary arrays. | |
| procedure | eval_lambda_l_BB eval_lambda_l_bb |
| Calculates the Y function for each unique pair of radial B-splines. | |
| procedure | construct_lebedev_grid (this, n) |
| Construct the Lebedev grid of a given (or nearest larger) order. | |
| procedure | construct_GK_angular_grid construct_gk_angular_grid |
| Constructs angular grid quadrature grid based on the Gauss-Kronrod product rule. | |
| procedure | eval_Xlm_on_lebedev_grid eval_xlm_on_lebedev_grid |
| Construct the Lebedev grid and evaluate the real spherical harmonics on the angular Lebedev grid. | |
| procedure | final (this) |
| Deallocates everything. | |
Public Attributes | |
| real(kind=cfp), dimension(:), allocatable | r1 |
| Quadrature points and weights for r1 and r2 radial grids for the Legendre expansion. The r1 grid spans the radial distance from the start of the B-spline grid up to the larger of: the end of the B-spline grid and the (adjusted) R-matrix radius. The value of the adjusted R-matrix radius is obtained as the end point of the last B-spline that starts in the inner region and extends to the outer region. The r2 grid is restricted to the (adjusted) inner region only: it is not needed in the outer region. | |
| real(kind=cfp), dimension(:), allocatable | w1 |
| real(kind=cfp), dimension(:), allocatable | r2 |
| real(kind=cfp), dimension(:), allocatable | w2 |
| integer | n1_total_points |
| integer | n2_total_points |
| integer | max_bspline_l |
| integer | max_prop_l |
| integer | first_bspline_index |
| integer | n_unique_pairs |
| integer | max_l_legendre |
| type(bspline_grid_obj) | bspline_grid |
| Grid of radial B-splines which will be used to calculate the auxiliary functions. | |
| integer | last_bspline_inner = 0 |
| Index of the last B-spline which lies in the inner region (r <= R-matrix sphere). | |
| real(kind=cfp), dimension(:,:), allocatable | b_vals_r1 |
| Normalized B-splines (and pairs of B-splines) evaluated on the r1 and r2 grids. We don't need BB pairs on the r2 grid. | |
| real(kind=cfp), dimension(:,:), allocatable | b_vals_r2 |
| real(kind=cfp), dimension(:,:), allocatable | bb_vals_r1 |
| real(kind=cfp), dimension(:,:), allocatable | bto_radial_olap |
| The evaluation of the 1-electron mixed integrals involves quadrature over r1 grid involving a product of GTO-related part and a BTO-related part. The part related to the BTOs is stored in the arrays below. The radial part of the BTO is defined as: B(r)/r. The values stored include multiplication by the radial part of the Jacobian (r**2) and the quadrature weights for the r1 grid. | |
| real(kind=cfp), dimension(:,:,:), allocatable | bto_radial_kei |
| real(kind=cfp), dimension(:,:,:), allocatable | bto_radial_prop |
| real(kind=cfp), dimension(:,:), allocatable | bto_end_points |
| integer, dimension(:,:), allocatable | bspline_start_end_r1 |
| Starting and ending points of the B-splines (and pairs of B-splines) on the r1 and r2 grids. The value in bspline_start_end_*(3,ind) contains the index of the last end-point of the B-spline with index ind such that it is never larger than the last point in the inner region. | |
| integer, dimension(:,:), allocatable | bspline_start_end_r2 |
| integer, dimension(:,:), allocatable | bb_start_end_r1 |
| integer, dimension(:,:), allocatable | pairs_to_unique_pairs |
| For a given pair of B-splines it contains the index of the corresponding unique pair of B-splines. | |
| integer, dimension(:,:), allocatable | unique_pairs_to_pairs |
| For a given index of the unique pair of B-splines it contains the indices of the two corresponding B-splines. | |
| real(kind=cfp), dimension(:,:,:), allocatable | lambda_bb_r1_l_ij |
| Y_l function on the r1 grid for all pairs of B-splines. | |
| real(kind=cfp), dimension(:), allocatable | xlm_lebedev |
| Lebedev grid and the real spherical harmonics evaluated at the Lebedev angular points. | |
| real(kind=cfp), dimension(:), allocatable | leb_r1 |
| real(kind=cfp), dimension(:), allocatable | leb_r2 |
| real(kind=cfp), dimension(:), allocatable | leb_r3 |
| real(kind=cfp), dimension(:), allocatable | leb_w |
| real(kind=cfp), dimension(:), allocatable | bto_norm |
| Normalization factors for the radial B-splines. | |
| integer | lebedev_order = -1 |
| Number of points of the chosen Lebedev rule. | |
Member Function/Subroutine Documentation
◆ construct_GK_angular_grid()
| procedure grid_gbl::grid_r1_r2_obj::construct_GK_angular_grid |
Constructs angular grid quadrature grid based on the Gauss-Kronrod product rule.
◆ construct_lebedev_grid()
| procedure grid_gbl::grid_r1_r2_obj::construct_lebedev_grid | ( | class(grid_r1_r2_obj) | this, |
| integer, intent(in) | n ) |
Construct the Lebedev grid of a given (or nearest larger) order.
◆ construct_r1_r2_grids()
| procedure grid_gbl::grid_r1_r2_obj::construct_r1_r2_grids | ( | class(grid_r1_r2_obj) | this, |
| type(bspline_grid_obj) | inp_bspline_grid, | ||
| integer, intent(in) | first_bspline_index, | ||
| integer, intent(in) | max_bspline_l, | ||
| integer, intent(in) | max_prop_l, | ||
| real(kind=cfp), intent(in) | dipole_damp_factor, | ||
| integer, intent(in) | max_l_legendre, | ||
| type(nucleus_type), dimension(:) | nuclei, | ||
| real(kind=cfp), intent(in) | delta_r1, | ||
| real(kind=cfp), dimension(n1), intent(in) | x1, | ||
| real(kind=cfp), dimension(n1), intent(in) | w1, | ||
| integer, intent(in) | n1, | ||
| real(kind=cfp), dimension(n2), intent(in) | x2, | ||
| real(kind=cfp), dimension(n2), intent(in) | w2, | ||
| integer, intent(in) | n2, | ||
| logical, intent(in) | only_on_bto_grid, | ||
| real(kind=cfp), intent(in) | rmat_radius ) |
Constructs the quadrature grids appropriate for the Legendre expansion and evaluates other auxiliary arrays.
◆ eval_lambda_l_BB()
| procedure grid_gbl::grid_r1_r2_obj::eval_lambda_l_BB |
Calculates the Y function for each unique pair of radial B-splines.
◆ eval_Xlm_on_lebedev_grid()
| procedure grid_gbl::grid_r1_r2_obj::eval_Xlm_on_lebedev_grid |
Construct the Lebedev grid and evaluate the real spherical harmonics on the angular Lebedev grid.
◆ final()
| procedure grid_gbl::grid_r1_r2_obj::final | ( | class(grid_r1_r2_obj) | this | ) |
Deallocates everything.
◆ init()
| procedure grid_gbl::grid_r1_r2_obj::init | ( | class(grid_r1_r2_obj) | this, |
| type(bspline_grid_obj) | bspline_grid, | ||
| integer, intent(in) | first_bspline_index, | ||
| integer, intent(in) | max_bspline_l, | ||
| integer, intent(in) | max_prop_l, | ||
| type(nucleus_type), dimension(:) | nuclei, | ||
| real(kind=cfp), intent(in) | delta_r1, | ||
| integer, intent(in) | n1, | ||
| integer, intent(in) | n2, | ||
| logical, intent(in) | only_on_bto_grid, | ||
| real(kind=cfp), intent(in) | rmat_radius, | ||
| real(kind=cfp), intent(in) | dipole_damp_factor, | ||
| integer, intent(in) | max_l_legendre ) |
Initializes the grid given the B-spline grid, the elementary quadrature rules, etc.
Member Data Documentation
◆ b_vals_r1
| real(kind=cfp), dimension(:,:), allocatable grid_gbl::grid_r1_r2_obj::b_vals_r1 |
Normalized B-splines (and pairs of B-splines) evaluated on the r1 and r2 grids. We don't need BB pairs on the r2 grid.
◆ b_vals_r2
| real(kind=cfp), dimension(:,:), allocatable grid_gbl::grid_r1_r2_obj::b_vals_r2 |
◆ bb_start_end_r1
| integer, dimension(:,:), allocatable grid_gbl::grid_r1_r2_obj::bb_start_end_r1 |
◆ bb_vals_r1
| real(kind=cfp), dimension(:,:), allocatable grid_gbl::grid_r1_r2_obj::bb_vals_r1 |
◆ bspline_grid
| type(bspline_grid_obj) grid_gbl::grid_r1_r2_obj::bspline_grid |
Grid of radial B-splines which will be used to calculate the auxiliary functions.
◆ bspline_start_end_r1
| integer, dimension(:,:), allocatable grid_gbl::grid_r1_r2_obj::bspline_start_end_r1 |
Starting and ending points of the B-splines (and pairs of B-splines) on the r1 and r2 grids. The value in bspline_start_end_*(3,ind) contains the index of the last end-point of the B-spline with index ind such that it is never larger than the last point in the inner region.
◆ bspline_start_end_r2
| integer, dimension(:,:), allocatable grid_gbl::grid_r1_r2_obj::bspline_start_end_r2 |
◆ bto_end_points
| real(kind=cfp), dimension(:,:), allocatable grid_gbl::grid_r1_r2_obj::bto_end_points |
◆ bto_norm
| real(kind=cfp), dimension(:), allocatable grid_gbl::grid_r1_r2_obj::bto_norm |
Normalization factors for the radial B-splines.
◆ bto_radial_kei
| real(kind=cfp), dimension(:,:,:), allocatable grid_gbl::grid_r1_r2_obj::bto_radial_kei |
◆ bto_radial_olap
| real(kind=cfp), dimension(:,:), allocatable grid_gbl::grid_r1_r2_obj::bto_radial_olap |
The evaluation of the 1-electron mixed integrals involves quadrature over r1 grid involving a product of GTO-related part and a BTO-related part. The part related to the BTOs is stored in the arrays below. The radial part of the BTO is defined as: B(r)/r. The values stored include multiplication by the radial part of the Jacobian (r**2) and the quadrature weights for the r1 grid.
◆ bto_radial_prop
| real(kind=cfp), dimension(:,:,:), allocatable grid_gbl::grid_r1_r2_obj::bto_radial_prop |
◆ first_bspline_index
| integer grid_gbl::grid_r1_r2_obj::first_bspline_index |
◆ lambda_bb_r1_l_ij
| real(kind=cfp), dimension(:,:,:), allocatable grid_gbl::grid_r1_r2_obj::lambda_bb_r1_l_ij |
Y_l function on the r1 grid for all pairs of B-splines.
◆ last_bspline_inner
| integer grid_gbl::grid_r1_r2_obj::last_bspline_inner = 0 |
Index of the last B-spline which lies in the inner region (r <= R-matrix sphere).
◆ leb_r1
| real(kind=cfp), dimension(:), allocatable grid_gbl::grid_r1_r2_obj::leb_r1 |
◆ leb_r2
| real(kind=cfp), dimension(:), allocatable grid_gbl::grid_r1_r2_obj::leb_r2 |
◆ leb_r3
| real(kind=cfp), dimension(:), allocatable grid_gbl::grid_r1_r2_obj::leb_r3 |
◆ leb_w
| real(kind=cfp), dimension(:), allocatable grid_gbl::grid_r1_r2_obj::leb_w |
◆ lebedev_order
| integer grid_gbl::grid_r1_r2_obj::lebedev_order = -1 |
Number of points of the chosen Lebedev rule.
◆ max_bspline_l
| integer grid_gbl::grid_r1_r2_obj::max_bspline_l |
◆ max_l_legendre
| integer grid_gbl::grid_r1_r2_obj::max_l_legendre |
◆ max_prop_l
| integer grid_gbl::grid_r1_r2_obj::max_prop_l |
◆ n1_total_points
| integer grid_gbl::grid_r1_r2_obj::n1_total_points |
◆ n2_total_points
| integer grid_gbl::grid_r1_r2_obj::n2_total_points |
◆ n_unique_pairs
| integer grid_gbl::grid_r1_r2_obj::n_unique_pairs |
◆ pairs_to_unique_pairs
| integer, dimension(:,:), allocatable grid_gbl::grid_r1_r2_obj::pairs_to_unique_pairs |
For a given pair of B-splines it contains the index of the corresponding unique pair of B-splines.
◆ r1
| real(kind=cfp), dimension(:), allocatable grid_gbl::grid_r1_r2_obj::r1 |
Quadrature points and weights for r1 and r2 radial grids for the Legendre expansion. The r1 grid spans the radial distance from the start of the B-spline grid up to the larger of: the end of the B-spline grid and the (adjusted) R-matrix radius. The value of the adjusted R-matrix radius is obtained as the end point of the last B-spline that starts in the inner region and extends to the outer region. The r2 grid is restricted to the (adjusted) inner region only: it is not needed in the outer region.
◆ r2
| real(kind=cfp), dimension(:), allocatable grid_gbl::grid_r1_r2_obj::r2 |
◆ unique_pairs_to_pairs
| integer, dimension(:,:), allocatable grid_gbl::grid_r1_r2_obj::unique_pairs_to_pairs |
For a given index of the unique pair of B-splines it contains the indices of the two corresponding B-splines.
◆ w1
| real(kind=cfp), dimension(:), allocatable grid_gbl::grid_r1_r2_obj::w1 |
◆ w2
| real(kind=cfp), dimension(:), allocatable grid_gbl::grid_r1_r2_obj::w2 |
◆ xlm_lebedev
| real(kind=cfp), dimension(:), allocatable grid_gbl::grid_r1_r2_obj::xlm_lebedev |
Lebedev grid and the real spherical harmonics evaluated at the Lebedev angular points.
The documentation for this type was generated from the following file:
- /scratch.ssd/codes/ukrmol-in-git/source/gbtolib/source/grid_mod.f90
Generated on for GBTOlib: library for evaluation of molecular integrals in mixed Gaussian / B-spline basis by
1.14.0