functional_xc Module

DFT calculation for the atomic system using the GPS discretization written by Son, Sang-Kil in Nov. 2004 modified by Son, Sang-Kil in Jul. 2010 implementing more functionals

This module contains potential vectors and energy functional for exchange-correlation parts. You may check supported method in readin.f90 - exchange: LDA, LSDA, Xa, LB, LBa - correlation: VWN, PW

Ref) Parr and Yang, "Density-Functional Theory of Atoms and Molecules" Tong and Chu, PRA 55, 3406 (1997) Other references for each functional are listed for each comment.

Interfaces

public interface potential_c

correlation potential

• private function potential_c_nospin(p, rho) result(pot)

  Arguments

  Type	Intent	Optional	Attributes		Name
  type(param),	intent(in)			::	p
  real(kind=long),	intent(in)			::	rho(:)

  Return Value real(kind=long), (size(rho))

• public interface potential_c()

  correlation potential

  Arguments

  None

public interface functional_c

correlation functional

• private function functional_c_nospin(p, g, rho) result(e)

  Arguments

  Type	Intent	Optional	Attributes		Name
  type(param),	intent(in)			::	p
  type(grid3d),	intent(in)			::	g
  real(kind=long),	intent(in)			::	rho(:)

  Return Value real(kind=long)

• public interface functional_c()

  correlation functional

  Arguments

  None

Functions

public function potential_xc(p, rho, d_rho) result(pot)

General XC functionals potential_x or functional_x( P, G, rho ) potential_c or functional_c( P, G, rho_a, rho_b )

Read more…

Arguments

Type	Intent	Optional	Attributes		Name
type(param),	intent(in)			::	p
real(kind=long),	intent(in)			::	rho(:)
real(kind=long),	intent(in),	optional		::	d_rho(:)

Return Value real(kind=long), (size(rho))

public function potential_x(p, rho, d_rho) result(pot)

exchange potential

Arguments

Type	Intent	Optional	Attributes		Name
type(param),	intent(in)			::	p
real(kind=long),	intent(in)			::	rho(:)
real(kind=long),	intent(in),	optional		::	d_rho(:)

Return Value real(kind=long), (size(rho))

public function functional_x(p, g, rho, d_rho) result(e)

exchange functional

Arguments

Type	Intent	Optional	Attributes		Name
type(param),	intent(in)			::	p
type(grid3d),	intent(in)			::	g
real(kind=long),	intent(in)			::	rho(:)
real(kind=long),	intent(in),	optional		::	d_rho(:)

Return Value real(kind=long)

public function functional_c(p, g, rho_a, rho_b) result(e)

correlation functional

Arguments

Type	Intent	Optional	Attributes		Name
type(param),	intent(in)			::	p
type(grid3d),	intent(in)			::	g
real(kind=long),	intent(in)			::	rho_a(:)
real(kind=long),	intent(in)			::	rho_b(:)

Return Value real(kind=long)