xc_fxc_kernel Module Reference

Exchange and Correlation kernel functionals. More...

Functions/Subroutines
subroutine, public	calc_fxc_kernel (fxc_rspace, rho_r, rho_g, tau_r, xc_kernel, triplet, pw_pool)
	Exchange and Correlation kernel functional calculations.

Detailed Description

Exchange and Correlation kernel functionals.

Author

JGH

Function/Subroutine Documentation

calc_fxc_kernel()

subroutine, public xc_fxc_kernel::calc_fxc_kernel	(	type(pw_r3d_rs_type), dimension(:)	fxc_rspace,
		type(pw_r3d_rs_type), dimension(:)	rho_r,
		type(pw_c1d_gs_type), dimension(:)	rho_g,
		type(pw_r3d_rs_type), dimension(:)	tau_r,
		type(section_vals_type), pointer	xc_kernel,
		logical, intent(in)	triplet,
		type(pw_pool_type), pointer	pw_pool
	)

Exchange and Correlation kernel functional calculations.

Parameters

fxc_rspace	...
rho_r	the value of the density in the real space
rho_g	value of the density in the g space (needs to be associated only for gradient corrections)
tau_r	value of the kinetic density tau on the grid (can be null, used only with meta functionals)
xc_kernel	which functional to calculate, and how to do it
triplet	...
pw_pool	the pool for the grids

Author

JGH

Definition at line 56 of file xc_fxc_kernel.F.

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