xc_b97_fxc Module Reference

calculates fxc in the spirit of the b97 exchange/correlation functional More...

Functions/Subroutines
subroutine, public	b97_fxc_eval (rhos, norm_drhos, fxc, gx, cx, eps_rho)
	...
subroutine, public	b97_fcc_eval (rhoa, rhob, norm_drhoa, norm_drhob, fcc, gcc, cco, eps_rho)
	...

Detailed Description

calculates fxc in the spirit of the b97 exchange/correlation functional

Author

jgh

Function/Subroutine Documentation

b97_fxc_eval()

subroutine, public xc_b97_fxc::b97_fxc_eval	(	type(pw_r3d_rs_type), intent(in)	rhos,
		type(pw_r3d_rs_type), intent(in)	norm_drhos,
		type(pw_r3d_rs_type), intent(inout)	fxc,
		real(kind=dp), intent(in)	gx,
		real(kind=dp), dimension(:), intent(in)	cx,
		real(kind=dp), intent(in)	eps_rho
	)

...

Parameters

rhos	...
norm_drhos	...
fxc	...
gx	...
cx	...
eps_rho	...

Definition at line 33 of file xc_b97_fxc.F.

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b97_fcc_eval()

subroutine, public xc_b97_fxc::b97_fcc_eval	(	type(pw_r3d_rs_type), intent(in)	rhoa,
		type(pw_r3d_rs_type), intent(in)	rhob,
		type(pw_r3d_rs_type), intent(in)	norm_drhoa,
		type(pw_r3d_rs_type), intent(in)	norm_drhob,
		type(pw_r3d_rs_type), intent(inout)	fcc,
		real(kind=dp), intent(in)	gcc,
		real(kind=dp), dimension(:), intent(in)	cco,
		real(kind=dp), intent(in)	eps_rho
	)

...

Parameters

rhoa	...
rhob	...
norm_drhoa	...
norm_drhob	...
fcc	...
gcc	...
cco	...
eps_rho	...

Definition at line 87 of file xc_b97_fxc.F.

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