xc_xbr_pbe_lda_hole_t_c_lr Namespace Reference

This functional is a combination of three different exchange hole models. The ingredients are: More...

Functions
subroutine, public	xbr_pbe_lda_hole_tc_lr_lda_info (reference, shortform, needs, max_deriv, error)
	return various information on the functional
subroutine, public	xbr_pbe_lda_hole_tc_lr_lsd_info (reference, shortform, needs, max_deriv, error)
	return various information on the functional
subroutine, public	xbr_pbe_lda_hole_tc_lr_lda_eval (rho_set, deriv_set, grad_deriv, params, error)
	Intermediate routine that gets grids, derivatives and some params.
subroutine	xbr_pbe_lda_hole_tc_lr_lda_calc (rho, norm_drho, laplace_rho, tau, e_0, e_rho, e_ndrho, e_tau, e_laplace_rho, grad_deriv, npoints, epsilon_rho, epsilon_norm_drho, sx, R, gamma, error)
	Low level routine that calls the three involved holes and puts them together.
subroutine, public	xbr_pbe_lda_hole_tc_lr_lsd_eval (rho_set, deriv_set, grad_deriv, params, error)
	Intermediate routine that gets grids, derivatives and some params.
subroutine	xbr_pbe_lda_hole_tc_lr_lsd_calc (rho, norm_drho, laplace_rho, tau, e_0, e_rho, e_ndrho, e_tau, e_laplace_rho, grad_deriv, npoints, epsilon_rho, epsilon_norm_drho, sx, R, gamma, error)
	Low level routine that calls the three involved holes and puts them together.
Variables
LOGICAL, parameter, private	debug_this_module = .TRUE.
CHARACTER(len=*), parameter, private	moduleN = 'xc_xbr_pbe_lda_hole_t_c_lr'
REAL(dp), parameter, private	br_a1 = 1.5255251812009530_dp
REAL(dp), parameter, private	br_a2 = 0.4576575543602858_dp
REAL(dp), parameter, private	br_a3 = 0.4292036732051034_dp
REAL(dp), parameter, private	br_c0 = 0.7566445420735584_dp
REAL(dp), parameter, private	br_c1 = -2.6363977871370960_dp
REAL(dp), parameter, private	br_c2 = 5.4745159964232880_dp
REAL(dp), parameter, private	br_c3 = -12.657308127108290_dp
REAL(dp), parameter, private	br_c4 = 4.1250584725121360_dp
REAL(dp), parameter, private	br_c5 = -30.425133957163840_dp
REAL(dp), parameter, private	br_b0 = 0.4771976183772063_dp
REAL(dp), parameter, private	br_b1 = -1.7799813494556270_dp
REAL(dp), parameter, private	br_b2 = 3.8433841862302150_dp
REAL(dp), parameter, private	br_b3 = -9.5912050880518490_dp
REAL(dp), parameter, private	br_b4 = 2.1730180285916720_dp
REAL(dp), parameter, private	br_b5 = -30.425133851603660_dp
REAL(dp), parameter, private	br_d0 = 0.00004435009886795587_dp
REAL(dp), parameter, private	br_d1 = 0.58128653604457910_dp
REAL(dp), parameter, private	br_d2 = 66.742764515940610_dp
REAL(dp), parameter, private	br_d3 = 434.26780897229770_dp
REAL(dp), parameter, private	br_d4 = 824.7765766052239000_dp
REAL(dp), parameter, private	br_d5 = 1657.9652731582120_dp
REAL(dp), parameter, private	br_e0 = 0.00003347285060926091_dp
REAL(dp), parameter, private	br_e1 = 0.47917931023971350_dp
REAL(dp), parameter, private	br_e2 = 62.392268338574240_dp
REAL(dp), parameter, private	br_e3 = 463.14816427938120_dp
REAL(dp), parameter, private	br_e4 = 785.2360350104029000_dp
REAL(dp), parameter, private	br_e5 = 1657.962968223273000000_dp
REAL(dp), parameter, private	br_BB = 2.085749716493756_dp
REAL(dp), parameter, private	smax = 8.572844_dp
REAL(dp), parameter, private	scutoff = 8.3_dp
REAL(dp), parameter, private	sconst = 18.79622316_dp
REAL(dp), parameter, private	gcutoff = 0.08_dp
REAL(dp), parameter, private	alpha = 0.3956891_dp
REAL(dp), parameter, private	N = -0.0009800242_dp
REAL(dp), parameter, private	mu = 0.00118684_dp

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Detailed Description

This functional is a combination of three different exchange hole models. The ingredients are:

1. Becke Roussel exchange hole 2. PBE exchange hole 3. LDA exchange hole

The full functionals is given as follows

Fx = eps_lr_lda/eps_lr_br Fcorr = alpha/( exp( (Fx-mu)/N ) + 1) rhox = Fcorr * eps_lr_pbe + (1-Fcorr)*eps_lr_br eps = int_{R}^{} rhox*s*ds

with alpha, mu and N fitting parameters

History

01.2009 created [mguidon]

Author:

mguidon

---

Function Documentation

subroutine xc_xbr_pbe_lda_hole_t_c_lr::xbr_pbe_lda_hole_tc_lr_lda_calc	(	REAL(kind=dp),dimension(1:npoints),intent(in)	rho,
		REAL(kind=dp),dimension(1:npoints),intent(in)	norm_drho,
		REAL(kind=dp),dimension(1:npoints),intent(in)	laplace_rho,
		REAL(kind=dp),dimension(1:npoints),intent(in)	tau,
		REAL(kind=dp),dimension(1:npoints),intent(inout)	e_0,
		REAL(kind=dp),dimension(1:npoints),intent(inout)	e_rho,
		REAL(kind=dp),dimension(1:npoints),intent(inout)	e_ndrho,
		REAL(kind=dp),dimension(1:npoints),intent(inout)	e_tau,
		REAL(kind=dp),dimension(1:npoints),intent(inout)	e_laplace_rho,
		INTEGER,intent(in)	grad_deriv,
		INTEGER,intent(in)	npoints,
		REAL(kind=dp),intent(in)	epsilon_rho,
		REAL(kind=dp),intent(in)	epsilon_norm_drho,
		REAL(kind=dp),intent(in)	sx,
		REAL(kind=dp),intent(in)	R,
		REAL(kind=dp),intent(in)	gamma,
		TYPE(cp_error_type),intent(inout)	error
	)		[private]

Low level routine that calls the three involved holes and puts them together.

Parameters:

rho_set,norm_drho,laplace_rho,tau	values on the grid
e_0,e_rho,e_ndrho,e_tau,e_laplace_rho	derivatives on the grid
grad_deriv	degree of the derivative that should be evalated, if positive all the derivatives up to the given degree are evaluated, if negative only the given degree is calculated npoints number of gridpoints epsilon_rho, epsilon_norm_drho cutoffs
sx,R,gamma,parameters	for functional
error	variable to control error logging, stopping,... see module cp_error_handling

Author:

mguidon (01.2009)

Definition at line 328 of file xc_xbr_pbe_lda_hole_t_c_lr.f90.

References alpha, error, gcutoff, mu, N, mathconstants::pi, sconst, scutoff, smax, xc_xbecke_roussel::x_br_lsd_y_gt_0(), xc_xlda_hole_t_c_lr::xlda_hole_t_c_lr_lda_calc_0(), and xc_xpbe_hole_t_c_lr::xpbe_hole_t_c_lr_lda_calc_1().

Referenced by xbr_pbe_lda_hole_tc_lr_lda_eval().

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subroutine,public xc_xbr_pbe_lda_hole_t_c_lr::xbr_pbe_lda_hole_tc_lr_lda_eval	(	TYPE(xc_rho_set_type),pointer	rho_set,
		TYPE(xc_derivative_set_type),pointer	deriv_set,
		INTEGER,intent(in)	grad_deriv,
		TYPE(section_vals_type),pointer	params,
		TYPE(cp_error_type),intent(inout)	error
	)

Intermediate routine that gets grids, derivatives and some params.

Parameters:

rho_set	the density where you want to evaluate the functional
deriv_set	place where to store the functional derivatives (they are added to the derivatives)
grad_deriv	degree of the derivative that should be evalated, if positive all the derivatives up to the given degree are evaluated, if negative only the given degree is calculated
params	parameters for functional
error	variable to control error logging, stopping,... see module cp_error_handling

Author:

mguidon (01.2009)

Definition at line 201 of file xc_xbr_pbe_lda_hole_t_c_lr.f90.

References CPPostcondition, CPPostconditionNoFail, timings::timeset(), xbr_pbe_lda_hole_tc_lr_lda_calc(), xc_derivative_types::xc_derivative_get(), and xc_rho_set_types::xc_rho_set_get().

Referenced by xc_derivatives::xc_functional_eval().

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subroutine,public xc_xbr_pbe_lda_hole_t_c_lr::xbr_pbe_lda_hole_tc_lr_lda_info	(	CHARACTER(LEN=*),intent(out),optional	reference,
		CHARACTER(LEN=*),intent(out),optional	shortform,
		TYPE(xc_rho_cflags_type),intent(inout),optional	needs,
		INTEGER,intent(out),optional	max_deriv,
		TYPE(cp_error_type),intent(inout)	error
	)

return various information on the functional

Parameters:

reference	string with the reference of the actual functional
shortform	string with the shortform of the functional name
needs	the components needed by this functional are set to true (does not set the unneeded components to false)
error	variable to control error logging, stopping,... see module cp_error_handling

Author:

mguidon (01.2009)

Definition at line 111 of file xc_xbr_pbe_lda_hole_t_c_lr.f90.

References error.

subroutine xc_xbr_pbe_lda_hole_t_c_lr::xbr_pbe_lda_hole_tc_lr_lsd_calc	(	REAL(kind=dp),dimension(1:npoints),intent(in)	rho,
		REAL(kind=dp),dimension(1:npoints),intent(in)	norm_drho,
		REAL(kind=dp),dimension(1:npoints),intent(in)	laplace_rho,
		REAL(kind=dp),dimension(1:npoints),intent(in)	tau,
		REAL(kind=dp),dimension(1:npoints),intent(inout)	e_0,
		REAL(kind=dp),dimension(1:npoints),intent(inout)	e_rho,
		REAL(kind=dp),dimension(1:npoints),intent(inout)	e_ndrho,
		REAL(kind=dp),dimension(1:npoints),intent(inout)	e_tau,
		REAL(kind=dp),dimension(1:npoints),intent(inout)	e_laplace_rho,
		INTEGER,intent(in)	grad_deriv,
		INTEGER,intent(in)	npoints,
		REAL(kind=dp),intent(in)	epsilon_rho,
		REAL(kind=dp),intent(in)	epsilon_norm_drho,
		REAL(kind=dp),intent(in)	sx,
		REAL(kind=dp),intent(in)	R,
		REAL(kind=dp),intent(in)	gamma,
		TYPE(cp_error_type),intent(inout)	error
	)		[private]

Low level routine that calls the three involved holes and puts them together.

Parameters:

rho_set,norm_drho,laplace_rho,tau	values on the grid
e_0,e_rho,e_ndrho,e_tau,e_laplace_rho	derivatives on the grid
grad_deriv	degree of the derivative that should be evalated, if positive all the derivatives up to the given degree are evaluated, if negative only the given degree is calculated npoints number of gridpoints epsilon_rho, epsilon_norm_drho cutoffs
sx,R,gamma,parameters	for functional
error	variable to control error logging, stopping,... see module cp_error_handling

Author:

mguidon (01.2009)

Definition at line 654 of file xc_xbr_pbe_lda_hole_t_c_lr.f90.

References alpha, error, gcutoff, mu, N, mathconstants::pi, sconst, scutoff, smax, xc_xbecke_roussel::x_br_lsd_y_gt_0(), xc_xlda_hole_t_c_lr::xlda_hole_t_c_lr_lda_calc_0(), and xc_xpbe_hole_t_c_lr::xpbe_hole_t_c_lr_lda_calc_1().

Referenced by xbr_pbe_lda_hole_tc_lr_lsd_eval().

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subroutine,public xc_xbr_pbe_lda_hole_t_c_lr::xbr_pbe_lda_hole_tc_lr_lsd_eval	(	TYPE(xc_rho_set_type),pointer	rho_set,
		TYPE(xc_derivative_set_type),pointer	deriv_set,
		INTEGER,intent(in)	grad_deriv,
		TYPE(section_vals_type),pointer	params,
		TYPE(cp_error_type),intent(inout)	error
	)

Intermediate routine that gets grids, derivatives and some params.

Parameters:

rho_set	the density where you want to evaluate the functional
deriv_set	place where to store the functional derivatives (they are added to the derivatives)
grad_deriv	degree of the derivative that should be evalated, if positive all the derivatives up to the given degree are evaluated, if negative only the given degree is calculated
params	parameters for functional
error	variable to control error logging, stopping,... see module cp_error_handling

Author:

mguidon (01.2009)

Definition at line 501 of file xc_xbr_pbe_lda_hole_t_c_lr.f90.

References CPPostcondition, CPPostconditionNoFail, timings::timeset(), xbr_pbe_lda_hole_tc_lr_lsd_calc(), xc_derivative_types::xc_derivative_get(), and xc_rho_set_types::xc_rho_set_get().

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subroutine,public xc_xbr_pbe_lda_hole_t_c_lr::xbr_pbe_lda_hole_tc_lr_lsd_info	(	CHARACTER(LEN=*),intent(out),optional	reference,
		CHARACTER(LEN=*),intent(out),optional	shortform,
		TYPE(xc_rho_cflags_type),intent(inout),optional	needs,
		INTEGER,intent(out),optional	max_deriv,
		TYPE(cp_error_type),intent(inout)	error
	)

return various information on the functional

Parameters:

reference	string with the reference of the actual functional
shortform	string with the shortform of the functional name
needs	the components needed by this functional are set to true (does not set the unneeded components to false)
error	variable to control error logging, stopping,... see module cp_error_handling

Author:

mguidon (01.2009)

Definition at line 155 of file xc_xbr_pbe_lda_hole_t_c_lr.f90.

References error.

---

Variable Documentation

REAL(dp),parameter,private xc_xbr_pbe_lda_hole_t_c_lr::alpha = 0.3956891_dp

Definition at line 91 of file xc_xbr_pbe_lda_hole_t_c_lr.f90.

Referenced by xbr_pbe_lda_hole_tc_lr_lda_calc(), and xbr_pbe_lda_hole_tc_lr_lsd_calc().

REAL(dp),parameter,private xc_xbr_pbe_lda_hole_t_c_lr::br_a1 = 1.5255251812009530_dp

Definition at line 57 of file xc_xbr_pbe_lda_hole_t_c_lr.f90.

REAL(dp),parameter,private xc_xbr_pbe_lda_hole_t_c_lr::br_a2 = 0.4576575543602858_dp

Definition at line 57 of file xc_xbr_pbe_lda_hole_t_c_lr.f90.

REAL(dp),parameter,private xc_xbr_pbe_lda_hole_t_c_lr::br_a3 = 0.4292036732051034_dp

Definition at line 57 of file xc_xbr_pbe_lda_hole_t_c_lr.f90.

REAL(dp),parameter,private xc_xbr_pbe_lda_hole_t_c_lr::br_b0 = 0.4771976183772063_dp

Definition at line 57 of file xc_xbr_pbe_lda_hole_t_c_lr.f90.

REAL(dp),parameter,private xc_xbr_pbe_lda_hole_t_c_lr::br_b1 = -1.7799813494556270_dp

Definition at line 57 of file xc_xbr_pbe_lda_hole_t_c_lr.f90.

REAL(dp),parameter,private xc_xbr_pbe_lda_hole_t_c_lr::br_b2 = 3.8433841862302150_dp

Definition at line 57 of file xc_xbr_pbe_lda_hole_t_c_lr.f90.

REAL(dp),parameter,private xc_xbr_pbe_lda_hole_t_c_lr::br_b3 = -9.5912050880518490_dp

Definition at line 57 of file xc_xbr_pbe_lda_hole_t_c_lr.f90.

REAL(dp),parameter,private xc_xbr_pbe_lda_hole_t_c_lr::br_b4 = 2.1730180285916720_dp

Definition at line 57 of file xc_xbr_pbe_lda_hole_t_c_lr.f90.

REAL(dp),parameter,private xc_xbr_pbe_lda_hole_t_c_lr::br_b5 = -30.425133851603660_dp

Definition at line 57 of file xc_xbr_pbe_lda_hole_t_c_lr.f90.

REAL(dp),parameter,private xc_xbr_pbe_lda_hole_t_c_lr::br_BB = 2.085749716493756_dp

Definition at line 57 of file xc_xbr_pbe_lda_hole_t_c_lr.f90.

REAL(dp),parameter,private xc_xbr_pbe_lda_hole_t_c_lr::br_c0 = 0.7566445420735584_dp

Definition at line 57 of file xc_xbr_pbe_lda_hole_t_c_lr.f90.

REAL(dp),parameter,private xc_xbr_pbe_lda_hole_t_c_lr::br_c1 = -2.6363977871370960_dp

Definition at line 57 of file xc_xbr_pbe_lda_hole_t_c_lr.f90.

REAL(dp),parameter,private xc_xbr_pbe_lda_hole_t_c_lr::br_c2 = 5.4745159964232880_dp

Definition at line 57 of file xc_xbr_pbe_lda_hole_t_c_lr.f90.

REAL(dp),parameter,private xc_xbr_pbe_lda_hole_t_c_lr::br_c3 = -12.657308127108290_dp

Definition at line 57 of file xc_xbr_pbe_lda_hole_t_c_lr.f90.

REAL(dp),parameter,private xc_xbr_pbe_lda_hole_t_c_lr::br_c4 = 4.1250584725121360_dp

Definition at line 57 of file xc_xbr_pbe_lda_hole_t_c_lr.f90.

REAL(dp),parameter,private xc_xbr_pbe_lda_hole_t_c_lr::br_c5 = -30.425133957163840_dp

Definition at line 57 of file xc_xbr_pbe_lda_hole_t_c_lr.f90.

REAL(dp),parameter,private xc_xbr_pbe_lda_hole_t_c_lr::br_d0 = 0.00004435009886795587_dp

Definition at line 57 of file xc_xbr_pbe_lda_hole_t_c_lr.f90.

REAL(dp),parameter,private xc_xbr_pbe_lda_hole_t_c_lr::br_d1 = 0.58128653604457910_dp

Definition at line 57 of file xc_xbr_pbe_lda_hole_t_c_lr.f90.

REAL(dp),parameter,private xc_xbr_pbe_lda_hole_t_c_lr::br_d2 = 66.742764515940610_dp

Definition at line 57 of file xc_xbr_pbe_lda_hole_t_c_lr.f90.

REAL(dp),parameter,private xc_xbr_pbe_lda_hole_t_c_lr::br_d3 = 434.26780897229770_dp

Definition at line 57 of file xc_xbr_pbe_lda_hole_t_c_lr.f90.

REAL(dp),parameter,private xc_xbr_pbe_lda_hole_t_c_lr::br_d4 = 824.7765766052239000_dp

Definition at line 57 of file xc_xbr_pbe_lda_hole_t_c_lr.f90.

REAL(dp),parameter,private xc_xbr_pbe_lda_hole_t_c_lr::br_d5 = 1657.9652731582120_dp

Definition at line 57 of file xc_xbr_pbe_lda_hole_t_c_lr.f90.

REAL(dp),parameter,private xc_xbr_pbe_lda_hole_t_c_lr::br_e0 = 0.00003347285060926091_dp

Definition at line 57 of file xc_xbr_pbe_lda_hole_t_c_lr.f90.

REAL(dp),parameter,private xc_xbr_pbe_lda_hole_t_c_lr::br_e1 = 0.47917931023971350_dp

Definition at line 57 of file xc_xbr_pbe_lda_hole_t_c_lr.f90.

REAL(dp),parameter,private xc_xbr_pbe_lda_hole_t_c_lr::br_e2 = 62.392268338574240_dp

Definition at line 57 of file xc_xbr_pbe_lda_hole_t_c_lr.f90.

REAL(dp),parameter,private xc_xbr_pbe_lda_hole_t_c_lr::br_e3 = 463.14816427938120_dp

Definition at line 57 of file xc_xbr_pbe_lda_hole_t_c_lr.f90.

REAL(dp),parameter,private xc_xbr_pbe_lda_hole_t_c_lr::br_e4 = 785.2360350104029000_dp

Definition at line 57 of file xc_xbr_pbe_lda_hole_t_c_lr.f90.

REAL(dp),parameter,private xc_xbr_pbe_lda_hole_t_c_lr::br_e5 = 1657.962968223273000000_dp

Definition at line 57 of file xc_xbr_pbe_lda_hole_t_c_lr.f90.

LOGICAL,parameter,private xc_xbr_pbe_lda_hole_t_c_lr::debug_this_module = .TRUE.

Definition at line 54 of file xc_xbr_pbe_lda_hole_t_c_lr.f90.

REAL(dp),parameter,private xc_xbr_pbe_lda_hole_t_c_lr::gcutoff = 0.08_dp

Definition at line 86 of file xc_xbr_pbe_lda_hole_t_c_lr.f90.

Referenced by xbr_pbe_lda_hole_tc_lr_lda_calc(), and xbr_pbe_lda_hole_tc_lr_lsd_calc().

CHARACTER(len=*),parameter,private xc_xbr_pbe_lda_hole_t_c_lr::moduleN = 'xc_xbr_pbe_lda_hole_t_c_lr'

Definition at line 55 of file xc_xbr_pbe_lda_hole_t_c_lr.f90.

REAL(dp),parameter,private xc_xbr_pbe_lda_hole_t_c_lr::mu = 0.00118684_dp

Definition at line 91 of file xc_xbr_pbe_lda_hole_t_c_lr.f90.

Referenced by xbr_pbe_lda_hole_tc_lr_lda_calc(), and xbr_pbe_lda_hole_tc_lr_lsd_calc().

REAL(dp),parameter,private xc_xbr_pbe_lda_hole_t_c_lr::N = -0.0009800242_dp

Definition at line 91 of file xc_xbr_pbe_lda_hole_t_c_lr.f90.

Referenced by xbr_pbe_lda_hole_tc_lr_lda_calc(), and xbr_pbe_lda_hole_tc_lr_lsd_calc().

REAL(dp),parameter,private xc_xbr_pbe_lda_hole_t_c_lr::sconst = 18.79622316_dp

Definition at line 86 of file xc_xbr_pbe_lda_hole_t_c_lr.f90.

Referenced by xbr_pbe_lda_hole_tc_lr_lda_calc(), and xbr_pbe_lda_hole_tc_lr_lsd_calc().

REAL(dp),parameter,private xc_xbr_pbe_lda_hole_t_c_lr::scutoff = 8.3_dp

Definition at line 86 of file xc_xbr_pbe_lda_hole_t_c_lr.f90.

Referenced by xbr_pbe_lda_hole_tc_lr_lda_calc(), and xbr_pbe_lda_hole_tc_lr_lsd_calc().

REAL(dp),parameter,private xc_xbr_pbe_lda_hole_t_c_lr::smax = 8.572844_dp

Definition at line 86 of file xc_xbr_pbe_lda_hole_t_c_lr.f90.

Referenced by xbr_pbe_lda_hole_tc_lr_lda_calc(), and xbr_pbe_lda_hole_tc_lr_lsd_calc().