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| subroutine | molecular_basis_gbl::add_shell (this, shell_data) |
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| subroutine | molecular_basis_gbl::print_energy_sorted_orbital_table (this) |
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| subroutine | molecular_basis_gbl::one_electron_integrals (this, integral_storage, integral_options) |
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| subroutine | molecular_basis_gbl::two_electron_integrals_sparse (this, integral_storage, integral_options) |
| | Transform atomic 2-electron integrals to molecular ones. More...
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| subroutine | molecular_basis_gbl::fetch_atomic_integrals_block (this, ao_integrals, iblk, rbeg, Rn, Ri, Rv, skip2ec, block_offset) |
| | Copy atomic 2-electron integrals to a sparse array. More...
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| subroutine | molecular_basis_gbl::sparse_from_dense (Sp, Sj, Sv, A) |
| | Extract non-zero elements from a dense matrix. More...
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| subroutine | molecular_basis_gbl::transform_one_index (nAr, nAc, Ap, Aj, Av, nBr, nBc, Bp, Bj, Bv_beg, Bv, Cp, Cj, Cv, triangle, pyramid, blocksym, blockcnt, TA_orb, CA_orb, TB_orb, CB_orb, skip2ec, mo_mpi_redistribution) |
| | Multiplication of two sparse matrices (somewhat tweaked) More...
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| subroutine | molecular_basis_gbl::extract_orb_data (T_orb, C_orb, nAr, nAc, Ap, A_T, A_C) |
| | Get special sparse matrix column pointers. More...
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| recursive subroutine | molecular_basis_gbl::parallel_merge_sorted_int_float (nthreads, Ai, Bi, Ci, Af, Bf, Cf, As, Ae, Bs, Be, Cs, Ce, icol) |
| | Merge sorted indexed arrays. More...
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| subroutine | molecular_basis_gbl::two_electron_integrals (this, integral_storage, integral_options) |
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| integer function, dimension(size(bf_indices, 2)) | molecular_basis_gbl::integral_index (this, integral_type, bf_indices) |
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| character(len=line_len) function | molecular_basis_gbl::get_basis_name (this) |
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| subroutine | molecular_basis_gbl::delete_small_coefficients (this) |
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| subroutine | molecular_basis_gbl::delete_orbitals (this, symmetry, to_delete) |
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| subroutine | molecular_basis_gbl::transpose_2d (batch_in, batch_t, nrow, ncol) |
| | This routine transposes the 2D matrix on input while determining whether all elements of the array are zero. More...
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| subroutine | molecular_basis_gbl::omp_two_p_transform_pqrs_block_to_ijrs_AO_is_local (ao_integrals, int_type, rs_start, rs_end, ij_type, iqrs, hlp, mobas, cf, cf_t, ijrs, no_ao, last_tgt_ao, no_int, no_pairs, rs_ind, two_p_continuum) |
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| subroutine | molecular_basis_gbl::omp_two_p_transform_pqrs_block_to_ijrs_AO_is_not_local (ao_integrals, int_type, rs_start, rs_end, ij_type, iqrs, hlp, mobas, cf, cf_t, ijrs, no_ao, last_tgt_ao, no_int, no_pairs, rs_ind, two_p_continuum) |
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| subroutine | molecular_basis_gbl::generate_ij_offset (mobas, ij_type, ij_orbital_range, two_p_continuum, ij_offset, n_integrals) |
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| subroutine | molecular_basis_gbl::extract_non_zero_cf (cf_t, cf_t_non_zero, mo_indices, n_non_zero) |
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| subroutine | molecular_basis_gbl::bisect_index (val, ijkl_indices, col, last_index, ind, found) |
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| subroutine | molecular_basis_gbl::read_ijkl_indices (this, lunit, file_name, record_start, position_after_read) |
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| subroutine | molecular_basis_gbl::orbital_radial_charge_density (this, rmat_radius, A, B, delta_r, save_to_disk, charge_densities) |
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| subroutine | molecular_basis_gbl::eval_orbital (this, orb_i, r, n_points, orbital_at_r, sign_at_r) |
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