Functions/Subroutines | |
| subroutine, public | GG_initialize (CGTO_shells, a, dipole_damp_factor, delta_r1) |
| Determine wheter tails will be subtracted when the integrals will be calculated. If so then it calculates the norms of the continuum shells. More... | |
| subroutine, public | GG_shell_integrals (shell_A, shell_B, A, B, starting_index_A, starting_index_B, use_spherical_cgto_alg, max_property_l, property_center, symmetry_data, olap_column, kei_column, prop_column, nai_column, one_elham_column, int_index, integrals) |
| subroutine, public | GGGG_initialize (CGTO_shells, shell_starting_indices, tol, a, keep_ab_cd_order, two_p_continuum, indexing_method_inp) |
| subroutine, public | GGGG_shell_integrals (shell_A, shell_B, shell_C, shell_D, A, B, C, D, starting_index_A, starting_index_B, starting_index_C, starting_index_D, use_spherical_cgto_alg, two_el_column, int_index, integrals) |
| subroutine, public | GGGG_final |
| Gets rid of all arrays local to this module related to evaluation of 2-electron integrals. Additionally, the arrays used by cgto_hgp and eri_sph are removed, too: these can be large for high ang. momentum. More... | |
Function/Subroutine Documentation
◆ GG_initialize()
| subroutine, public cgto_integrals_gbl::GG_initialize | ( | type(cgto_shell_data_obj), dimension(:), intent(in) | CGTO_shells, |
| real(kind=cfp), intent(in) | a, | ||
| real(kind=cfp), intent(in) | dipole_damp_factor, | ||
| real(kind=cfp), intent(in) | delta_r1 | ||
| ) |
Determine wheter tails will be subtracted when the integrals will be calculated. If so then it calculates the norms of the continuum shells.
- Warning
- It is assumed that the CGTO shells on input ARE NOT NORMALIZED TO THE R-MATRIX SPHERE.
◆ GG_shell_integrals()
| subroutine, public cgto_integrals_gbl::GG_shell_integrals | ( | type(cgto_shell_data_obj), intent(in), target | shell_A, |
| type(cgto_shell_data_obj), intent(in), target | shell_B, | ||
| integer, intent(in) | A, | ||
| integer, intent(in) | B, | ||
| integer, intent(in) | starting_index_A, | ||
| integer, intent(in) | starting_index_B, | ||
| logical, intent(in) | use_spherical_cgto_alg, | ||
| integer, intent(in) | max_property_l, | ||
| real(kind=cfp), dimension(3), intent(in) | property_center, | ||
| type(symmetry_obj), intent(in) | symmetry_data, | ||
| integer, intent(in) | olap_column, | ||
| integer, intent(in) | kei_column, | ||
| integer, intent(in) | prop_column, | ||
| integer, intent(in) | nai_column, | ||
| integer, intent(in) | one_elham_column, | ||
| integer, dimension(:,:), allocatable | int_index, | ||
| real(kind=cfp), dimension(:,:), allocatable | integrals | ||
| ) |
- Warning
- This routine assumes that the arrays for output int_index and integrals have been allocated to the correct dimensions and that the column indices *_column are allowed, i.e. if they are greater than 0 they must be within the limits of the array integrals.
- Not thread safe. We assume that the shells on input have been normalized to the requested R-matrix radius.
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◆ GGGG_final()
| subroutine, public cgto_integrals_gbl::GGGG_final |
Gets rid of all arrays local to this module related to evaluation of 2-electron integrals. Additionally, the arrays used by cgto_hgp and eri_sph are removed, too: these can be large for high ang. momentum.
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◆ GGGG_initialize()
| subroutine, public cgto_integrals_gbl::GGGG_initialize | ( | type(cgto_shell_data_obj), dimension(:), intent(in), target | CGTO_shells, |
| integer, dimension(:), intent(in) | shell_starting_indices, | ||
| real(kind=cfp), intent(in) | tol, | ||
| real(kind=cfp), intent(in) | a, | ||
| logical, intent(in) | keep_ab_cd_order, | ||
| logical, intent(in) | two_p_continuum, | ||
| integer, intent(in) | indexing_method_inp | ||
| ) |
- Warning
- We assume that the overal norms of the contractions have been multiplied into CGTO_shells()norms!
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◆ GGGG_shell_integrals()
| subroutine, public cgto_integrals_gbl::GGGG_shell_integrals | ( | type(cgto_shell_data_obj), intent(in) | shell_A, |
| type(cgto_shell_data_obj), intent(in) | shell_B, | ||
| type(cgto_shell_data_obj), intent(in) | shell_C, | ||
| type(cgto_shell_data_obj), intent(in) | shell_D, | ||
| integer, intent(in) | A, | ||
| integer, intent(in) | B, | ||
| integer, intent(in) | C, | ||
| integer, intent(in) | D, | ||
| integer, intent(in) | starting_index_A, | ||
| integer, intent(in) | starting_index_B, | ||
| integer, intent(in) | starting_index_C, | ||
| integer, intent(in) | starting_index_D, | ||
| logical, intent(in) | use_spherical_cgto_alg, | ||
| integer, intent(in) | two_el_column, | ||
| integer, dimension(:,:), allocatable | int_index, | ||
| real(kind=cfp), dimension(:,:), allocatable | integrals | ||
| ) |
- Warning
- We assume that the overal norms of the contractions have been multiplied into CGTO_shells()norms and that GGGG_initialize has been called before!
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