mcpdft::MCPDFT Class Reference

#include <mcpdft.h>

Public Member Functions
	MCPDFT ()
	constructor More...
	MCPDFT (std::string test_case)
	~MCPDFT ()
	destructor More...
void	common_init (std::string test_case)
	initialize the class member variables More...
void	build_opdm ()
	Build the 1-particle density matrices (OPDMs) More...
void	build_tpdm ()
	Build the alpha-beta block of 2-particle density matrix (TPDM) More...
void	build_rho ()
	Build density functions and their gradients on the grid points. More...
void	build_density_functions ()
	Build spin and total density functions rhoa(r), rhob(r) and rho(r) More...
void	build_density_gradients ()
	Build density gradients rhoa_x(r), rhoa_y(r) ... on the grid points. More...
void	build_pi (const arma::mat &D2ab)
	Build on-top pair-density pi(r,r) and its gradinets pi_x(r,r) ... on the grids. More...
void	build_ontop_pair_density (const arma::mat &D2ab)
	Build on-top pair-density pi(r,r) on the grids. More...
void	build_ontop_pair_density_gradients (const arma::mat &D2ab)
	Build on-top pair-density gradinets pi_x(r,r), pi_y(r,r) ... on the grids. More...
void	build_R ()
	Build R(r) factor. More...
void	translate ()
	Translate the one-electron densities and their gradients. More...
void	translate_density ()
	Translate the one-electron density functions. More...
void	translate_density_gradients ()
	Translate the density gradients. More...
void	fully_translate ()
	Fully translate the one-electron densities. More...
void	fully_translate_density ()
	Fully translate the one-electron density functions. More...
void	fully_translate_density_gradients ()
	Fully translate the density gradients. More...
bool	is_gga () const
size_t	get_npts () const
int	get_nbfs () const
arma::vec	get_w () const
arma::vec	get_x () const
arma::vec	get_y () const
arma::vec	get_z () const
arma::mat	get_phi () const
arma::mat	get_phi_x () const
arma::mat	get_phi_y () const
arma::mat	get_phi_z () const
double	get_eref () const
double	get_eclass () const
arma::mat	get_cmat () const
arma::mat	get_D1a () const
arma::mat	get_D1b () const
arma::mat	get_D2ab () const
arma::vec	get_rhoa () const
arma::vec	get_rhoa_x () const
arma::vec	get_rhoa_y () const
arma::vec	get_rhoa_z () const
arma::vec	get_rhob () const
arma::vec	get_rhob_x () const
arma::vec	get_rhob_y () const
arma::vec	get_rhob_z () const
arma::vec	get_rho () const
arma::vec	get_tr_rhoa () const
arma::vec	get_tr_rhoa_x () const
arma::vec	get_tr_rhoa_y () const
arma::vec	get_tr_rhoa_z () const
arma::vec	get_tr_rhob () const
arma::vec	get_tr_rhob_x () const
arma::vec	get_tr_rhob_y () const
arma::vec	get_tr_rhob_z () const
arma::vec	get_tr_rho () const
arma::vec	get_pi () const
arma::vec	get_R () const
arma::vec	get_sigma_aa () const
arma::vec	get_sigma_ab () const
arma::vec	get_sigma_bb () const
arma::vec	get_tr_sigma_aa () const
arma::vec	get_tr_sigma_ab () const
arma::vec	get_tr_sigma_bb () const
void	set_npts (const size_t npts)
void	set_nbfs (const int nbfs)
void	set_w (const arma::vec &w)
void	set_x (const arma::vec &x)
void	set_y (const arma::vec &y)
void	set_z (const arma::vec &z)
void	set_phi (const arma::mat &phi)
void	set_phi_x (const arma::mat &phi_x)
void	set_phi_y (const arma::mat &phi_y)
void	set_phi_z (const arma::mat &phi_z)
void	set_eref (const double eref)
void	set_eclass (const double eclass)
void	set_cmat (const arma::mat &cmat)
void	set_D1a (const arma::mat &D1a)
void	set_D1b (const arma::mat &D1b)
void	set_D2ab (const arma::mat &D2ab)
void	set_rhoa (const arma::vec &rhoa)
void	set_rhoa_x (const arma::vec &rhoa_x)
void	set_rhoa_y (const arma::vec &rhoa_y)
void	set_rhoa_z (const arma::vec &rhoa_z)
void	set_rhob (const arma::vec &rhob)
void	set_rhob_x (const arma::vec &rhob_x)
void	set_rhob_y (const arma::vec &rhob_y)
void	set_rhob_z (const arma::vec &rhob_z)
void	set_rho (const arma::vec &rho)
void	set_tr_rhoa (const arma::vec &tr_rhoa)
void	set_tr_rhoa_x (const arma::vec &tr_rhoa_x)
void	set_tr_rhoa_y (const arma::vec &tr_rhoa_y)
void	set_tr_rhoa_z (const arma::vec &tr_rhoa_z)
void	set_tr_rhob (const arma::vec &tr_rhob)
void	set_tr_rhob_x (const arma::vec &tr_rhob_x)
void	set_tr_rhob_y (const arma::vec &tr_rhob_y)
void	set_tr_rhob_z (const arma::vec &tr_rhob_z)
void	set_tr_rho (const arma::vec &tr_rho)
void	set_pi (const arma::vec &pi)
void	set_pi_x (const arma::vec &pi_x)
void	set_pi_y (const arma::vec &pi_y)
void	set_pi_z (const arma::vec &pi_z)
void	set_R (const arma::vec &R)
void	set_sigma_aa (const arma::vec &sigma_aa)
void	set_sigma_ab (const arma::vec &sigma_ab)
void	set_sigma_bb (const arma::vec &sigma_bb)
void	set_tr_sigma_aa (const arma::vec &tr_sigma_aa)
void	set_tr_sigma_ab (const arma::vec &tr_sigma_ab)
void	set_tr_sigma_bb (const arma::vec &tr_sigma_bb)
void	print_banner () const

Protected Member Functions
void	read_grids_from_file (std::string test_case)
void	read_orbitals_from_file (std::string test_case)
void	read_gradients_from_file (std::string test_case)
void	read_energies_from_file (std::string test_case)
void	read_opdm_from_file (std::string test_case)
void	read_cmat_from_file (std::string test_case)

Private Attributes
bool	is_gga_
	A boolean variable to show if a chose functional is GGA or not. More...
arma::mat	D1a_
	1-electron reduced-density matrix of alpha spin More...
arma::mat	D1b_
	1-electron reduced-density matrix of beta spin More...
arma::mat	D2ab_
	2-electron reduced-density matrix of alpha-beta spin More...
size_t	npts_
	number of grid points More...
size_t	nbfs_
	number of basis functions More...
arma::vec	w_
	vector of weights for quadrature grid points More...
arma::vec	x_
	vector of x-coordinates for quadrature grid points More...
arma::vec	y_
	vector of y-coordinates for quadrature grid points More...
arma::vec	z_
	vector of z-coordinates for quadrature grid points More...
arma::mat	grids_
	matrix of grids([w],[x],[y],[z]) columns [x], [y], ... More...
arma::mat	phi_
	matrix of orbital values calculated on the grid points phi(npts, nbfs) More...
arma::mat	phi_x_
	matrix of orbital x-derivative values calculated on the grid points phi(npts, nbfs) More...
arma::mat	phi_y_
	matrix of orbital y-derivative values calculated on the grid points phi(npts, nbfs) More...
arma::mat	phi_z_
	matrix of orbital z-derivative values calculated on the grid points phi(npts, nbfs) More...
double	eref_
	the reference electronic energy (read from file) More...
double	eclass_
	the classical electronic energy (read from file) More...
arma::mat	cmat_
	AO->MO transformation matrix C (read from file) More...
arma::vec	rho_a_
	alpha density vector rho_a(r) More...
arma::vec	rho_a_x_
	x-derivative of the alpha density vector rho_a(r) More...
arma::vec	rho_a_y_
	y-derivative of the alpha density vector rho_a(r) More...
arma::vec	rho_a_z_
	z-derivative of the alpha density vector rho_a(r) More...
arma::vec	rho_b_
	beta density vector rho_b(r) More...
arma::vec	rho_b_x_
	The x-derivative of the beta density vector rho_b(r) More...
arma::vec	rho_b_y_
	The y-derivative of the beta density vector rho_b(r) More...
arma::vec	rho_b_z_
	The z-derivative of the beta density vector rho_b(r) More...
arma::vec	rho_
	total density vector rho_(r) More...
arma::vec	tr_rho_a_
	The (fully-)translated alpha density vector tr_rho_a(r) More...
arma::vec	tr_rho_a_x_
	The x-derivative of the (fully-)translated alpha density vector tr_rho_a(r) More...
arma::vec	tr_rho_a_y_
	The y-derivative of the (fully-)translated alpha density vector tr_rho_a(r) More...
arma::vec	tr_rho_a_z_
	The z-derivative of the (fully-)translated alpha density vector tr_rho_a(r) More...
arma::vec	tr_rho_b_
	The (fully-)translated beta density vector tr_rho_b(r) More...
arma::vec	tr_rho_b_x_
	The x-derivative of the (fully-)translated beta density vector tr_rho_b(r) More...
arma::vec	tr_rho_b_y_
	The y-derivative of the (fully-)translated beta density vector tr_rho_b(r) More...
arma::vec	tr_rho_b_z_
	The z-derivative of the (fully-)translated beta density vector tr_rho_b(r) More...
arma::vec	tr_rho_
	The (fully-)translated total density vector tr_rho_(r) More...
arma::vec	pi_
	The on-top pair-density vector pi_(r) More...
arma::vec	pi_x_
	The x-derivative of the on-top pair-density vector pi_(r) More...
arma::vec	pi_y_
	The y-derivative of the on-top pair-density vector pi_(r) More...
arma::vec	pi_z_
	The z-derivative of the on-top pair-density vector pi_(r) More...
arma::vec	R_
	The R(r) factor. More...
arma::vec	sigma_aa_
	The sigma alpha-alpha vector sigma_aa(r) More...
arma::vec	sigma_ab_
	The sigma alpha-beta vector sigma_ab(r) More...
arma::vec	sigma_bb_
	The sigma beta-beta vector sigma_bb(r) More...
arma::vec	tr_sigma_aa_
	The (fully-)translated sigma alpha-alpha vector tr_sigma_aa(r) More...
arma::vec	tr_sigma_ab_
	The (fully-)translated sigma alpha-beta vector tr_sigma_ab(r) More...
arma::vec	tr_sigma_bb_
	The (fully-)translated sigma beta-beta vector tr_sigma_bb(r) More...

Constructor & Destructor Documentation

mcpdft::MCPDFT::MCPDFT

(

)

constructor

mcpdft::MCPDFT::MCPDFT

(

std::string

test_case

)

mcpdft::MCPDFT::~MCPDFT

(

)

destructor

Member Function Documentation

void mcpdft::MCPDFT::build_density_functions

(

)

Build spin and total density functions rhoa(r), rhob(r) and rho(r)

void mcpdft::MCPDFT::build_density_gradients

(

)

Build density gradients rhoa_x(r), rhoa_y(r) ... on the grid points.

void mcpdft::MCPDFT::build_ontop_pair_density

(

const arma::mat &

D2ab

)

Build on-top pair-density pi(r,r) on the grids.

void mcpdft::MCPDFT::build_ontop_pair_density_gradients

(

const arma::mat &

D2ab

)

Build on-top pair-density gradinets pi_x(r,r), pi_y(r,r) ... on the grids.

void mcpdft::MCPDFT::build_opdm

(

)

Build the 1-particle density matrices (OPDMs)

void mcpdft::MCPDFT::build_pi

(

const arma::mat &

D2ab

)

Build on-top pair-density pi(r,r) and its gradinets pi_x(r,r) ... on the grids.

void mcpdft::MCPDFT::build_R

(

)

Build R(r) factor.

void mcpdft::MCPDFT::build_rho

(

)

Build density functions and their gradients on the grid points.

void mcpdft::MCPDFT::build_tpdm

(

)

Build the alpha-beta block of 2-particle density matrix (TPDM)

void mcpdft::MCPDFT::common_init

(

std::string

test_case

)

initialize the class member variables

void mcpdft::MCPDFT::fully_translate

(

)

Fully translate the one-electron densities.

void mcpdft::MCPDFT::fully_translate_density

(

)

Fully translate the one-electron density functions.

void mcpdft::MCPDFT::fully_translate_density_gradients

(

)

Fully translate the density gradients.

arma::mat mcpdft::MCPDFT::get_cmat

(

)

const

arma::mat mcpdft::MCPDFT::get_D1a

(

)

const

arma::mat mcpdft::MCPDFT::get_D1b

(

)

const

arma::mat mcpdft::MCPDFT::get_D2ab

(

)

const

double mcpdft::MCPDFT::get_eclass

(

)

const

double mcpdft::MCPDFT::get_eref

(

)

const

int mcpdft::MCPDFT::get_nbfs

(

)

const

size_t mcpdft::MCPDFT::get_npts

(

)

const

arma::mat mcpdft::MCPDFT::get_phi

(

)

const

arma::mat mcpdft::MCPDFT::get_phi_x

(

)

const

arma::mat mcpdft::MCPDFT::get_phi_y

(

)

const

arma::mat mcpdft::MCPDFT::get_phi_z

(

)

const

arma::vec mcpdft::MCPDFT::get_pi

(

)

const

arma::vec mcpdft::MCPDFT::get_R

(

)

const

arma::vec mcpdft::MCPDFT::get_rho

(

)

const

arma::vec mcpdft::MCPDFT::get_rhoa

(

)

const

arma::vec mcpdft::MCPDFT::get_rhoa_x

(

)

const

arma::vec mcpdft::MCPDFT::get_rhoa_y

(

)

const

arma::vec mcpdft::MCPDFT::get_rhoa_z

(

)

const

arma::vec mcpdft::MCPDFT::get_rhob

(

)

const

arma::vec mcpdft::MCPDFT::get_rhob_x

(

)

const

arma::vec mcpdft::MCPDFT::get_rhob_y

(

)

const

arma::vec mcpdft::MCPDFT::get_rhob_z

(

)

const

arma::vec mcpdft::MCPDFT::get_sigma_aa

(

)

const

arma::vec mcpdft::MCPDFT::get_sigma_ab

(

)

const

arma::vec mcpdft::MCPDFT::get_sigma_bb

(

)

const

arma::vec mcpdft::MCPDFT::get_tr_rho

(

)

const

arma::vec mcpdft::MCPDFT::get_tr_rhoa

(

)

const

arma::vec mcpdft::MCPDFT::get_tr_rhoa_x

(

)

const

arma::vec mcpdft::MCPDFT::get_tr_rhoa_y

(

)

const

arma::vec mcpdft::MCPDFT::get_tr_rhoa_z

(

)

const

arma::vec mcpdft::MCPDFT::get_tr_rhob

(

)

const

arma::vec mcpdft::MCPDFT::get_tr_rhob_x

(

)

const

arma::vec mcpdft::MCPDFT::get_tr_rhob_y

(

)

const

arma::vec mcpdft::MCPDFT::get_tr_rhob_z

(

)

const

arma::vec mcpdft::MCPDFT::get_tr_sigma_aa

(

)

const

arma::vec mcpdft::MCPDFT::get_tr_sigma_ab

(

)

const

arma::vec mcpdft::MCPDFT::get_tr_sigma_bb

(

)

const

arma::vec mcpdft::MCPDFT::get_w

(

)

const

arma::vec mcpdft::MCPDFT::get_x

(

)

const

arma::vec mcpdft::MCPDFT::get_y

(

)

const

arma::vec mcpdft::MCPDFT::get_z

(

)

const

bool mcpdft::MCPDFT::is_gga

(

)

const

void mcpdft::MCPDFT::print_banner

(

)

const

void mcpdft::MCPDFT::read_cmat_from_file ( std::string  test_case )

protected

void mcpdft::MCPDFT::read_energies_from_file ( std::string  test_case )

protected

void mcpdft::MCPDFT::read_gradients_from_file ( std::string  test_case )

protected

void mcpdft::MCPDFT::read_grids_from_file ( std::string  test_case )

protected

void mcpdft::MCPDFT::read_opdm_from_file ( std::string  test_case )

protected

void mcpdft::MCPDFT::read_orbitals_from_file ( std::string  test_case )

protected

void mcpdft::MCPDFT::set_cmat

(

const arma::mat &

cmat

)

void mcpdft::MCPDFT::set_D1a

(

const arma::mat &

D1a

)

void mcpdft::MCPDFT::set_D1b

(

const arma::mat &

D1b

)

void mcpdft::MCPDFT::set_D2ab

(

const arma::mat &

D2ab

)

void mcpdft::MCPDFT::set_eclass

(

const double

eclass

)

void mcpdft::MCPDFT::set_eref

(

const double

eref

)

void mcpdft::MCPDFT::set_nbfs

(

const int

nbfs

)

void mcpdft::MCPDFT::set_npts

(

const size_t

npts

)

void mcpdft::MCPDFT::set_phi

(

const arma::mat &

phi

)

void mcpdft::MCPDFT::set_phi_x

(

const arma::mat &

phi_x

)

void mcpdft::MCPDFT::set_phi_y

(

const arma::mat &

phi_y

)

void mcpdft::MCPDFT::set_phi_z

(

const arma::mat &

phi_z

)

void mcpdft::MCPDFT::set_pi

(

const arma::vec &

pi

)

void mcpdft::MCPDFT::set_pi_x

(

const arma::vec &

pi_x

)

void mcpdft::MCPDFT::set_pi_y

(

const arma::vec &

pi_y

)

void mcpdft::MCPDFT::set_pi_z

(

const arma::vec &

pi_z

)

void mcpdft::MCPDFT::set_R

(

const arma::vec &

R

)

void mcpdft::MCPDFT::set_rho

(

const arma::vec &

rho

)

void mcpdft::MCPDFT::set_rhoa

(

const arma::vec &

rhoa

)

void mcpdft::MCPDFT::set_rhoa_x

(

const arma::vec &

rhoa_x

)

void mcpdft::MCPDFT::set_rhoa_y

(

const arma::vec &

rhoa_y

)

void mcpdft::MCPDFT::set_rhoa_z

(

const arma::vec &

rhoa_z

)

void mcpdft::MCPDFT::set_rhob

(

const arma::vec &

rhob

)

void mcpdft::MCPDFT::set_rhob_x

(

const arma::vec &

rhob_x

)

void mcpdft::MCPDFT::set_rhob_y

(

const arma::vec &

rhob_y

)

void mcpdft::MCPDFT::set_rhob_z

(

const arma::vec &

rhob_z

)

void mcpdft::MCPDFT::set_sigma_aa

(

const arma::vec &

sigma_aa

)

void mcpdft::MCPDFT::set_sigma_ab

(

const arma::vec &

sigma_ab

)

void mcpdft::MCPDFT::set_sigma_bb

(

const arma::vec &

sigma_bb

)

void mcpdft::MCPDFT::set_tr_rho

(

const arma::vec &

tr_rho

)

void mcpdft::MCPDFT::set_tr_rhoa

(

const arma::vec &

tr_rhoa

)

void mcpdft::MCPDFT::set_tr_rhoa_x

(

const arma::vec &

tr_rhoa_x

)

void mcpdft::MCPDFT::set_tr_rhoa_y

(

const arma::vec &

tr_rhoa_y

)

void mcpdft::MCPDFT::set_tr_rhoa_z

(

const arma::vec &

tr_rhoa_z

)

void mcpdft::MCPDFT::set_tr_rhob

(

const arma::vec &

tr_rhob

)

void mcpdft::MCPDFT::set_tr_rhob_x

(

const arma::vec &

tr_rhob_x

)

void mcpdft::MCPDFT::set_tr_rhob_y

(

const arma::vec &

tr_rhob_y

)

void mcpdft::MCPDFT::set_tr_rhob_z

(

const arma::vec &

tr_rhob_z

)

void mcpdft::MCPDFT::set_tr_sigma_aa

(

const arma::vec &

tr_sigma_aa

)

void mcpdft::MCPDFT::set_tr_sigma_ab

(

const arma::vec &

tr_sigma_ab

)

void mcpdft::MCPDFT::set_tr_sigma_bb

(

const arma::vec &

tr_sigma_bb

)

void mcpdft::MCPDFT::set_w

(

const arma::vec &

w

)

void mcpdft::MCPDFT::set_x

(

const arma::vec &

x

)

void mcpdft::MCPDFT::set_y

(

const arma::vec &

y

)

void mcpdft::MCPDFT::set_z

(

const arma::vec &

z

)

void mcpdft::MCPDFT::translate

(

)

Translate the one-electron densities and their gradients.

void mcpdft::MCPDFT::translate_density

(

)

Translate the one-electron density functions.

void mcpdft::MCPDFT::translate_density_gradients

(

)

Translate the density gradients.

Member Data Documentation

arma::mat mcpdft::MCPDFT::cmat_

private

AO->MO transformation matrix C (read from file)

arma::mat mcpdft::MCPDFT::D1a_

private

1-electron reduced-density matrix of alpha spin

arma::mat mcpdft::MCPDFT::D1b_

private

1-electron reduced-density matrix of beta spin

arma::mat mcpdft::MCPDFT::D2ab_

private

2-electron reduced-density matrix of alpha-beta spin

double mcpdft::MCPDFT::eclass_

private

the classical electronic energy (read from file)

double mcpdft::MCPDFT::eref_

private

the reference electronic energy (read from file)

arma::mat mcpdft::MCPDFT::grids_

private

matrix of grids([w],[x],[y],[z]) columns [x], [y], ...

bool mcpdft::MCPDFT::is_gga_

private

A boolean variable to show if a chose functional is GGA or not.

size_t mcpdft::MCPDFT::nbfs_

private

number of basis functions

size_t mcpdft::MCPDFT::npts_

private

number of grid points

arma::mat mcpdft::MCPDFT::phi_

private

matrix of orbital values calculated on the grid points phi(npts, nbfs)

arma::mat mcpdft::MCPDFT::phi_x_

private

matrix of orbital x-derivative values calculated on the grid points phi(npts, nbfs)

arma::mat mcpdft::MCPDFT::phi_y_

private

matrix of orbital y-derivative values calculated on the grid points phi(npts, nbfs)

arma::mat mcpdft::MCPDFT::phi_z_

private

matrix of orbital z-derivative values calculated on the grid points phi(npts, nbfs)

arma::vec mcpdft::MCPDFT::pi_

private

The on-top pair-density vector pi_(r)

arma::vec mcpdft::MCPDFT::pi_x_

private

The x-derivative of the on-top pair-density vector pi_(r)

arma::vec mcpdft::MCPDFT::pi_y_

private

The y-derivative of the on-top pair-density vector pi_(r)

arma::vec mcpdft::MCPDFT::pi_z_

private

The z-derivative of the on-top pair-density vector pi_(r)

arma::vec mcpdft::MCPDFT::R_

private

The R(r) factor.

arma::vec mcpdft::MCPDFT::rho_

private

total density vector rho_(r)

arma::vec mcpdft::MCPDFT::rho_a_

private

alpha density vector rho_a(r)

arma::vec mcpdft::MCPDFT::rho_a_x_

private

x-derivative of the alpha density vector rho_a(r)

arma::vec mcpdft::MCPDFT::rho_a_y_

private

y-derivative of the alpha density vector rho_a(r)

arma::vec mcpdft::MCPDFT::rho_a_z_

private

z-derivative of the alpha density vector rho_a(r)

arma::vec mcpdft::MCPDFT::rho_b_

private

beta density vector rho_b(r)

arma::vec mcpdft::MCPDFT::rho_b_x_

private

The x-derivative of the beta density vector rho_b(r)

arma::vec mcpdft::MCPDFT::rho_b_y_

private

The y-derivative of the beta density vector rho_b(r)

arma::vec mcpdft::MCPDFT::rho_b_z_

private

The z-derivative of the beta density vector rho_b(r)

arma::vec mcpdft::MCPDFT::sigma_aa_

private

The sigma alpha-alpha vector sigma_aa(r)

arma::vec mcpdft::MCPDFT::sigma_ab_

private

The sigma alpha-beta vector sigma_ab(r)

arma::vec mcpdft::MCPDFT::sigma_bb_

private

The sigma beta-beta vector sigma_bb(r)

arma::vec mcpdft::MCPDFT::tr_rho_

private

The (fully-)translated total density vector tr_rho_(r)

arma::vec mcpdft::MCPDFT::tr_rho_a_

private

The (fully-)translated alpha density vector tr_rho_a(r)

arma::vec mcpdft::MCPDFT::tr_rho_a_x_

private

The x-derivative of the (fully-)translated alpha density vector tr_rho_a(r)

arma::vec mcpdft::MCPDFT::tr_rho_a_y_

private

The y-derivative of the (fully-)translated alpha density vector tr_rho_a(r)

arma::vec mcpdft::MCPDFT::tr_rho_a_z_

private

The z-derivative of the (fully-)translated alpha density vector tr_rho_a(r)

arma::vec mcpdft::MCPDFT::tr_rho_b_

private

The (fully-)translated beta density vector tr_rho_b(r)

arma::vec mcpdft::MCPDFT::tr_rho_b_x_

private

The x-derivative of the (fully-)translated beta density vector tr_rho_b(r)

arma::vec mcpdft::MCPDFT::tr_rho_b_y_

private

The y-derivative of the (fully-)translated beta density vector tr_rho_b(r)

arma::vec mcpdft::MCPDFT::tr_rho_b_z_

private

The z-derivative of the (fully-)translated beta density vector tr_rho_b(r)

arma::vec mcpdft::MCPDFT::tr_sigma_aa_

private

The (fully-)translated sigma alpha-alpha vector tr_sigma_aa(r)

arma::vec mcpdft::MCPDFT::tr_sigma_ab_

private

The (fully-)translated sigma alpha-beta vector tr_sigma_ab(r)

arma::vec mcpdft::MCPDFT::tr_sigma_bb_

private

The (fully-)translated sigma beta-beta vector tr_sigma_bb(r)

arma::vec mcpdft::MCPDFT::w_

private

vector of weights for quadrature grid points

arma::vec mcpdft::MCPDFT::x_

private

vector of x-coordinates for quadrature grid points

arma::vec mcpdft::MCPDFT::y_

private

vector of y-coordinates for quadrature grid points

arma::vec mcpdft::MCPDFT::z_

private

vector of z-coordinates for quadrature grid points

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The documentation for this class was generated from the following files:

• /home/travis/build/SinaMostafanejad/OpenRDM/src/libmcpdft/mcpdft.h
• /home/travis/build/SinaMostafanejad/OpenRDM/src/libmcpdft/mcpdft.cc
• /home/travis/build/SinaMostafanejad/OpenRDM/src/libmcpdft/utility.cc