siesta_equilibrium::siesta_get_gp_ne Interface Reference

Interface for the siesta guassian process density profile values. More...

Public Member Functions
real(rprec) function	siesta_get_gp_ne_ij (this, i, j)
	Get the electron density gp kernel value for the two indicies. More...
real(rprec) function	siesta_get_gp_ne_pi (this, x_cart, i)
	Get the electron density gp kernel value for the position and index. More...
real(rprec) function	siesta_get_gp_ne_pp (this, x_cart, y_cart)
	Get the electron density gp kernel value for the position and position. More...

Detailed Description

Interface for the siesta guassian process density profile values.

Definition at line 284 of file siesta_equilibrium.f.

Member Function/Subroutine Documentation

siesta_get_gp_ne_ij()

real (rprec) function siesta_equilibrium::siesta_get_gp_ne::siesta_get_gp_ne_ij	(	type (siesta_class), intent(in)	this,
		integer, intent(in)	i,
		integer, intent(in)	j
	)

Get the electron density gp kernel value for the two indicies.

This method overrides equilibrium::equilibrium_get_gp_ne_ij. If no density profile was created zero is returned.

Parameters

[in]	this	A siesta_class instance.
[in]	i	ith profile position.
[in]	j	jth profile position.

Returns

The value of the gp kernel function for i, j.

Definition at line 1843 of file siesta_equilibrium.f.

siesta_get_gp_ne_pi()

real (rprec) function siesta_equilibrium::siesta_get_gp_ne::siesta_get_gp_ne_pi	(	type (siesta_class), intent(in)	this,
		real (rprec), dimension(3), intent(in)	x_cart,
		integer, intent(in)	i
	)

Get the electron density gp kernel value for the position and index.

This method overrides equilibrium::equilibrium_get_gp_ne_pi. If no density profile was created zero is returned.

Parameters

[in]	this	A siesta_class instance.
[in]	x_cart	Cartesian position to get the electron density at.
[in]	i	Profile position index.

Returns

The value of the gp kernel function for x_cart and i.

Definition at line 1880 of file siesta_equilibrium.f.

siesta_get_gp_ne_pp()

real (rprec) function siesta_equilibrium::siesta_get_gp_ne::siesta_get_gp_ne_pp	(	type (siesta_class), intent(in)	this,
		real (rprec), dimension(3), intent(in)	x_cart,
		real (rprec), dimension(3), intent(in)	y_cart
	)

Get the electron density gp kernel value for the position and position.

This method overrides equilibrium::equilibrium_get_gp_ne_pp. If no density profile was created zero is returned.

Parameters

[in]	this	A siesta_class instance.
[in]	x_cart	First cartesian position to get the electron density at.
[in]	y_cart	Second cartesian position to get the electron density at.

Returns

The value of the gp kernel function for x_cart and y_cart.

Definition at line 1922 of file siesta_equilibrium.f.

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The documentation for this interface was generated from the following file:

• /Users/m4c/repo/trunk/V3FITA/Sources/siesta_equilibrium.f