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.

The exact-exchange part of the Coulomb interaction is defined, following the libxc convention, as:

\[ \frac{\alpha + \beta \cdot \operatorname{erfc}\left(\omega r\right)}{r}, \]

the remainder being treated by the semilocal functional. This differs from the \( \alpha + \beta \operatorname{erf}(\omega r) \) form of Chemical Physics Letters 393 (2004) 51–57: CAM-B3LYP has \( \alpha = 0.65 \), \( \beta = -0.46 \) here.

Definition at line 141 of file xc_cam.F90.

Private Member Functions
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 full-range part of the Fock operator. More...
real(real64)	beta = 0.0_real64
	Additional weight of the short-range (erfc) part of the Fock operator. More...

Member Function/Subroutine Documentation

print()

procedure xc_cam_oct_m::xc_cam_t::print

private

Definition at line 146 of file xc_cam.F90.

as_array()

procedure xc_cam_oct_m::xc_cam_t::as_array

private

Definition at line 147 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 142 of file xc_cam.F90.

alpha

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

private

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

Definition at line 143 of file xc_cam.F90.

beta

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

private

Additional weight of the short-range (erfc) part of the Fock operator.

Definition at line 144 of file xc_cam.F90.

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

• xc/xc_cam.F90