#include "mpqc/chemistry/qc/lcao/wfn/wfn_world.h"
#include "mpqc/chemistry/molecule/common.h"
#include "mpqc/chemistry/molecule/lattice/util.h"
#include "mpqc/chemistry/qc/lcao/expression/orbital_space.h"
#include "mpqc/math/external/tiledarray/util.h"
#include "mpqc/math/tensor/clr/array_to_eigen.h"
#include "mpqc/util/core/exenv.h"
#include <libint2/lcao/molden.h>

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Namespaces
	mpqc
	The top-level namespace for all Massively Parallel Quantum Chemistry package.

	mpqc::pbc

	mpqc::pbc::detail

	mpqc::lcao

	mpqc::lcao::gaussian

Functions
template<typename Tile , typename Policy >
TA::DistArray< Tile, Policy >	mpqc::pbc::detail::reduced_size_array (TA::DistArray< Tile, Policy > const &arg_array, Vector3i const &arg_range, Vector3i const &result_range)
	This reduces the lattice range of a rank-2 array whose row index is orbital basis in the reference unit cell and column index is orbital basis in a range of unit cells. More...

template<typename Tile , typename Policy >
TA::DistArray< Tile, Policy >	mpqc::pbc::detail::enlarged_size_array (TA::DistArray< Tile, Policy > const &arg_array, Vector3i const &arg_range, Vector3i const &result_range)
	This enlarges the lattice range of a rank-2 array whose row index is orbital basis in the reference unit cell and column index is orbital basis in a range of unit cells. More...

template<typename Tile , typename Policy >
double	mpqc::pbc::detail::dot_product (TA::DistArray< Tile, Policy > const &L, TA::DistArray< Tile, Policy > const &R, Vector3i const &L_range, Vector3i const &R_range)
	This performs dot product of two matrices. The left and right matrices may have different # of columns due to different lattice ranges. More...

template<typename Tile , typename Policy >
TA::DistArray< Tile, Policy >	mpqc::pbc::detail::add (TA::DistArray< Tile, Policy > const &L, TA::DistArray< Tile, Policy > const &R, Vector3i const &L_range, Vector3i const &R_range, const double preL=1.0, const double preR=1.0)
	This performs addition of two matrices. The left and right matrices may have different # of columns due to different lattice ranges. More...

template<typename Tile , typename Policy >
void	mpqc::pbc::detail::print_norms_by_unit_cell (TA::DistArray< Tile, Policy > const &M_array, Vector3i const &max_lattice_range, std::string const &name)
	This prints by-unit-cell Frobenius norms and Infinity norms of a matrix M(μ_0, ν_R). More...

template<typename Tile , typename Policy >
TA::expressions::BlkTsrExpr< TA::DistArray< Tile, Policy >, true >	mpqc::pbc::detail::view_array_at_k (TA::DistArray< Tile, Policy > &M, const size_t k_ord, const Vector3i &nk)
	view of a matrix in a k-point pack of matrices More...

template<typename Tile , typename Policy >
TA::DistArray< Tile, Policy >	mpqc::pbc::detail::slice_array_at_k (TA::DistArray< Tile, Policy > &M, const size_t k_ord, const Vector3i &nk)
	extract a matrix in a k-point pack of matrices More...

template<typename Tile , typename Policy >
Vector3i	mpqc::pbc::detail::truncate_lattice_range (const TA::DistArray< Tile, Policy > &D, const Vector3i &RD_max, const double threshold)
	This truncates lattice range of an array D(μ, ν_R). If norms of all tiles within a unit cell are below `threshold`, this unit cell will be removed and the array size is shrinked. More...

template<typename Tile , typename Policy >
TA::DistArray< Tile, Policy >	mpqc::pbc::detail::symmetrize_matrix (const TA::DistArray< Tile, Policy > &M_unsymm)
	This symmetrizes a matrix M through M(mu, nu_R) = 1/2 * ( M(mu, nu_R) + M(nu, mu_-R) ) More...

template<typename OrbSpace >
void	mpqc::lcao::gaussian::to_molden (std::string_view fname_prefix, const OrbSpace &orbspace, const WavefunctionWorld &wfn_world)
	prints an orbital space to a Molden file More...

Namespaces

Functions