qs_fxc Module Reference

https://en.wikipedia.org/wiki/Finite_difference_coefficient More...

Functions/Subroutines
subroutine, public	qs_fxc_analytic (rho0, rho1_r, tau1_r, xc_section, auxbas_pw_pool, is_triplet, v_xc, v_xc_tau)
	... More...
subroutine, public	qs_fxc_fdiff (ks_env, rho0_struct, rho1_struct, xc_section, accuracy, is_triplet, fxc_rho, fxc_tau)
	... More...
subroutine, public	qs_fgxc_gdiff (ks_env, rho0_struct, rho1_struct, xc_section, accuracy, epsrho, is_triplet, fxc_rho, fxc_tau, gxc_rho, gxc_tau)
	... More...
subroutine, public	qs_fgxc_create (ks_env, rho0_struct, rho1_struct, xc_section, accuracy, is_triplet, fxc_rho, fxc_tau, gxc_rho, gxc_tau)
	... More...
subroutine, public	qs_fgxc_release (ks_env, fxc_rho, fxc_tau, gxc_rho, gxc_tau)
	... More...

Detailed Description

https://en.wikipedia.org/wiki/Finite_difference_coefficient

History

init 17.03.2020

Author

JGH

Function/Subroutine Documentation

qs_fxc_analytic()

subroutine, public qs_fxc::qs_fxc_analytic	(	type(qs_rho_type), pointer	rho0,
		type(pw_r3d_rs_type), dimension(:), pointer	rho1_r,
		type(pw_r3d_rs_type), dimension(:), pointer	tau1_r,
		type(section_vals_type), pointer	xc_section,
		type(pw_pool_type), pointer	auxbas_pw_pool,
		logical, intent(in)	is_triplet,
		type(pw_r3d_rs_type), dimension(:), pointer	v_xc,
		type(pw_r3d_rs_type), dimension(:), pointer	v_xc_tau
	)

...

Parameters

rho0	...
rho1_r	...
tau1_r	...
xc_section	...
auxbas_pw_pool	...
is_triplet	...
v_xc	...
v_xc_tau	...

Definition at line 84 of file qs_fxc.F.

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qs_fxc_fdiff()

subroutine, public qs_fxc::qs_fxc_fdiff	(	type(qs_ks_env_type), pointer	ks_env,
		type(qs_rho_type), pointer	rho0_struct,
		type(qs_rho_type), pointer	rho1_struct,
		type(section_vals_type), pointer	xc_section,
		integer, intent(in)	accuracy,
		logical, intent(in)	is_triplet,
		type(pw_r3d_rs_type), dimension(:), pointer	fxc_rho,
		type(pw_r3d_rs_type), dimension(:), pointer	fxc_tau
	)

...

Parameters

ks_env	...
rho0_struct	...
rho1_struct	...
xc_section	...
accuracy	...
is_triplet	...
fxc_rho	...
fxc_tau	...

Definition at line 144 of file qs_fxc.F.

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qs_fgxc_gdiff()

subroutine, public qs_fxc::qs_fgxc_gdiff	(	type(qs_ks_env_type), pointer	ks_env,
		type(qs_rho_type), pointer	rho0_struct,
		type(qs_rho_type), pointer	rho1_struct,
		type(section_vals_type), pointer	xc_section,
		integer, intent(in)	accuracy,
		real(kind=dp), intent(in)	epsrho,
		logical, intent(in)	is_triplet,
		type(pw_r3d_rs_type), dimension(:), pointer	fxc_rho,
		type(pw_r3d_rs_type), dimension(:), pointer	fxc_tau,
		type(pw_r3d_rs_type), dimension(:), pointer	gxc_rho,
		type(pw_r3d_rs_type), dimension(:), pointer	gxc_tau
	)

...

Parameters

ks_env	...
rho0_struct	...
rho1_struct	...
xc_section	...
accuracy	...
epsrho	...
is_triplet	...
fxc_rho	...
fxc_tau	...
gxc_rho	...
gxc_tau	...

Definition at line 282 of file qs_fxc.F.

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qs_fgxc_create()

subroutine, public qs_fxc::qs_fgxc_create	(	type(qs_ks_env_type), pointer	ks_env,
		type(qs_rho_type), pointer	rho0_struct,
		type(qs_rho_type), pointer	rho1_struct,
		type(section_vals_type), pointer	xc_section,
		integer, intent(in)	accuracy,
		logical, intent(in)	is_triplet,
		type(pw_r3d_rs_type), dimension(:), pointer	fxc_rho,
		type(pw_r3d_rs_type), dimension(:), pointer	fxc_tau,
		type(pw_r3d_rs_type), dimension(:), pointer	gxc_rho,
		type(pw_r3d_rs_type), dimension(:), pointer	gxc_tau
	)

...

Parameters

ks_env	...
rho0_struct	...
rho1_struct	...
xc_section	...
accuracy	...
is_triplet	...
fxc_rho	...
fxc_tau	...
gxc_rho	...
gxc_tau	...

Definition at line 413 of file qs_fxc.F.

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qs_fgxc_release()

subroutine, public qs_fxc::qs_fgxc_release	(	type(qs_ks_env_type), pointer	ks_env,
		type(pw_r3d_rs_type), dimension(:), pointer	fxc_rho,
		type(pw_r3d_rs_type), dimension(:), pointer	fxc_tau,
		type(pw_r3d_rs_type), dimension(:), pointer	gxc_rho,
		type(pw_r3d_rs_type), dimension(:), pointer	gxc_tau
	)

...

Parameters

ks_env	...
fxc_rho	...
fxc_tau	...
gxc_rho	...
gxc_tau	...

Definition at line 543 of file qs_fxc.F.

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