qs_tensors.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	qs_tensors
	Utility methods to build 3-center integral tensors of various types.

Functions/Subroutines
subroutine, public	qs_tensors::build_2c_neighbor_lists (ij_list, basis_i, basis_j, potential_parameter, name, qs_env, sym_ij, molecular, dist_2d, pot_to_rad)
	Build 2-center neighborlists adapted to different operators This mainly wraps build_neighbor_lists for consistency with build_3c_neighbor_lists.
subroutine, public	qs_tensors::build_3c_neighbor_lists (ijk_list, basis_i, basis_j, basis_k, dist_3d, potential_parameter, name, qs_env, sym_ij, sym_jk, sym_ik, molecular, op_pos, own_dist)
	Build a 3-center neighbor list.
subroutine, public	qs_tensors::neighbor_list_3c_destroy (ijk_list)
	Destroy 3c neighborlist.
subroutine, public	qs_tensors::neighbor_list_3c_iterator_create (iterator, ijk_nl)
	Create a 3-center neighborlist iterator.
subroutine, public	qs_tensors::neighbor_list_3c_iterator_destroy (iterator)
	Destroy 3c-nl iterator.
recursive integer function, public	qs_tensors::neighbor_list_3c_iterate (iterator)
	Iterate 3c-nl iterator.
subroutine, public	qs_tensors::get_3c_iterator_info (iterator, ikind, jkind, kkind, nkind, iatom, jatom, katom, rij, rjk, rik, cell_j, cell_k)
	Get info of current iteration.
subroutine, public	qs_tensors::build_3c_derivatives (t3c_der_i, t3c_der_k, filter_eps, qs_env, nl_3c, basis_i, basis_j, basis_k, potential_parameter, der_eps, op_pos, do_kpoints, do_hfx_kpoints, bounds_i, bounds_j, bounds_k, ri_range, img_to_ri_cell)
	Build 3-center derivative tensors.
subroutine, public	qs_tensors::calc_3c_virial (work_virial, t3c_trace, pref, qs_env, nl_3c, basis_i, basis_j, basis_k, potential_parameter, der_eps, op_pos)
	Calculates the 3c virial contributions on the fly.
subroutine, public	qs_tensors::build_3c_integrals (t3c, filter_eps, qs_env, nl_3c, basis_i, basis_j, basis_k, potential_parameter, int_eps, op_pos, do_kpoints, do_hfx_kpoints, desymmetrize, cell_sym, bounds_i, bounds_j, bounds_k, ri_range, img_to_ri_cell, cell_to_index_ext)
	Build 3-center integral tensor.
subroutine, public	qs_tensors::build_2c_derivatives (t2c_der, filter_eps, qs_env, nl_2c, basis_i, basis_j, potential_parameter, do_kpoints)
	Calculates the derivatives of 2-center integrals, wrt to the first center.
subroutine, public	qs_tensors::calc_2c_virial (work_virial, t2c_trace, pref, qs_env, nl_2c, basis_i, basis_j, potential_parameter)
	Calculates the virial coming from 2c derivatives on the fly.
subroutine, public	qs_tensors::build_2c_integrals (t2c, filter_eps, qs_env, nl_2c, basis_i, basis_j, potential_parameter, do_kpoints, do_hfx_kpoints, ext_kpoints, regularization_ri)
	...
subroutine, public	qs_tensors::compress_tensor (tensor, blk_indices, compressed, eps, memory)
	...
subroutine, public	qs_tensors::decompress_tensor (tensor, blk_indices, compressed, eps)
	...
subroutine, public	qs_tensors::get_tensor_occupancy (tensor, nze, occ)
	...