xc_cam_oct_m::xc_cam_t Type Reference

Coulomb-attenuating method parameters, used in the partitioning of the Coulomb potential into a short-range term and a long-range term. More...

Detailed Description

Coulomb-attenuating method parameters, used in the partitioning of the Coulomb potential into a short-range term and a long-range term.

Partitioning is defined as:

\[ \frac{1}{\mathbf{r}} = \frac{1 - \left[\alpha + \beta \cdot \operatorname{erf}\left(\omega r\right)\right]}{\mathbf{r}} + \frac{\alpha + \beta \cdot \operatorname{erf}\left(\omega r\right)}{\mathbf{r}}, \]

as given in Chemical Physics Letters 393 (2004) 51–57.

Definition at line 139 of file xc_cam.F90.

Private Member Functions
procedure	is_null => xc_cam_is_null
procedure	print => xc_cam_print
procedure	as_array => xc_cam_as_array

Private Attributes
real(real64)	omega = 0.0_real64
	Attenuation parameter. More...
real(real64)	alpha = 0.0_real64
	Weight of the long-range part of the Fock operator. More...
real(real64)	beta = 0.0_real64
	Weight of the short-range part of the Fock operator. More...

Member Function/Subroutine Documentation

is_null()

procedure xc_cam_oct_m::xc_cam_t::is_null

private

Definition at line 144 of file xc_cam.F90.

print()

procedure xc_cam_oct_m::xc_cam_t::print

private

Definition at line 145 of file xc_cam.F90.

as_array()

procedure xc_cam_oct_m::xc_cam_t::as_array

private

Definition at line 146 of file xc_cam.F90.

Member Data Documentation

omega

real(real64) xc_cam_oct_m::xc_cam_t::omega = 0.0_real64

private

Attenuation parameter.

Definition at line 140 of file xc_cam.F90.

alpha

real(real64) xc_cam_oct_m::xc_cam_t::alpha = 0.0_real64

private

Weight of the long-range part of the Fock operator.

Definition at line 141 of file xc_cam.F90.

beta

real(real64) xc_cam_oct_m::xc_cam_t::beta = 0.0_real64

private

Weight of the short-range part of the Fock operator.

Definition at line 142 of file xc_cam.F90.

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

• xc/xc_cam.F90