gto_ordering.h File Reference

Functions pertaining to ordering of Gaussian type orbitals (GTOs). More...

#include <Eigen/Dense>
#include "BasisSet.h"

Go to the source code of this file.

Functions
std::vector< std::array< size_t, 3 > >	opencap_carts_ordering (int l)
std::vector< int >	opencap_harmonic_ordering (int l)
std::vector< bf_id >	get_molcas_ids (BasisSet &bs, std::string rassi_filename)
std::vector< bf_id >	get_bagel_ids (BasisSet &bs)
std::vector< bf_id >	get_qchem_ids (BasisSet &bs)
std::vector< bf_id >	get_psi4_ids (BasisSet &bs)
std::vector< bf_id >	get_pyscf_ids (BasisSet &bs)
void	to_opencap_ordering (Eigen::MatrixXd &mat, BasisSet &bs, std::vector< bf_id > input_ids)
void	reorder_matrix (Eigen::MatrixXd &mat, std::vector< bf_id > &original_ids, std::vector< bf_id > &final_ids)

Detailed Description

Functions pertaining to ordering of Gaussian type orbitals (GTOs).

Function Documentation

get_bagel_ids()

std::vector<bf_id> get_bagel_ids

(

BasisSet &

bs

)

get_molcas_ids()

std::vector<bf_id> get_molcas_ids	(	BasisSet &	bs,
		std::string	rassi_filename
	)

get_psi4_ids()

std::vector<bf_id> get_psi4_ids

(

BasisSet &

bs

)

get_pyscf_ids()

std::vector<bf_id> get_pyscf_ids

(

BasisSet &

bs

)

get_qchem_ids()

std::vector<bf_id> get_qchem_ids

(

BasisSet &

bs

)

opencap_carts_ordering()

std::vector<std::array<size_t,3> > opencap_carts_ordering

(

int

l

)

Ordering of cartesian gaussians in molden ordering.

opencap_harmonic_ordering()

std::vector<int> opencap_harmonic_ordering

(

int

l

)

Ordering of harmonic gaussians in molden ordering.

reorder_matrix()

void reorder_matrix	(	Eigen::MatrixXd &	mat,
		std::vector< bf_id > &	original_ids,
		std::vector< bf_id > &	final_ids
	)

to_opencap_ordering()

void to_opencap_ordering	(	Eigen::MatrixXd &	mat,
		BasisSet &	bs,
		std::vector< bf_id >	input_ids
	)