pw_spline_utils Namespace Reference

different utils that are useful to manipulate splines on the regular grid of a pw More...

Classes
struct	pw_spline_precond_type
	stores information for the preconditioner used to calculate the coeffs of splines More...
Functions
subroutine, public	pw_spline2_interpolate_values_g (spline_g, error)
	calculates the FFT of the coefficents of the quadratic spline that interpolates the given values
subroutine, public	pw_spline3_interpolate_values_g (spline_g, error)
	calculates the FFT of the coefficents of the2 cubic spline that interpolates the given values
subroutine, public	pw_spline2_evaluate_values_g (spline_g, error)
	calculates the FFT of the values of the quadratic spline given by the FFT of the coefficents of the spline (inverse of pw_spline_interpolate_values_g)
subroutine, public	pw_nn_smear_g (spline_g, coeffs, error)
	calculates the FFT of the values of a nearest neighbor smearing
subroutine, public	pw_spline3_evaluate_values_g (spline_g, error)
	calculates the FFT of the values of the cubic spline given by the FFT of the coefficents of the spline (inverse of pw_spline_interpolate_values_g)
subroutine, public	pw_spline_scale_deriv (deriv_vals_r, cell, transpose, scale, error)
	rescales the derivatives from gridspacing=1 to the real derivatives
subroutine, public	pw_spline3_deriv_g (spline_g, idir, error)
	calculates the FFT of the values of the x,y,z (idir=1,2,3) derivative of the cubic spline
subroutine, public	pw_spline2_deriv_g (spline_g, idir, error)
	calculates the FFT of the values of the x,y,z (idir=1,2,3) derivative of the quadratic spline
subroutine	pw_compose_stripe (weights, in_val, in_val_first, in_val_last, out_val, n_el)
	applies a nearest neighbor linear operator to a stripe in x direction: out_val(i)=sum(weight(j)*in_val(i+j-1),j=0..2)
subroutine	pw_compose_stripe2 (weights, in_val, in_val_first, in_val_last, out_val, first_val, last_val, myj, myk, j, k)
subroutine	pw_nn_compose_r_work (weights, in_val, out_val, pw_in, bo, error)
	private routine that computes pw_nn_compose_r (it seems that without passing arrays in this way either some compiler do a copyin/out (xlf) or by inlining suboptimal code is produced (nag))
subroutine, public	pw_nn_compose_r (weights, pw_in, pw_out, error)
	applies a nearest neighbor linear operator to a pw in real space
subroutine, public	pw_nn_smear_r (pw_in, pw_out, coeffs, error)
	calculates the values of a nearest neighbor smearing
subroutine, public	pw_nn_deriv_r (pw_in, pw_out, coeffs, idir, error)
	calculates a nearest neighbor central derivative. for the x dir: pw_outcr3d(i,j,k)=( pw_in(i+1,j,k)-pw_in(i-1,j,k) )*coeff(1)+ ( pw_in(i+1,j(+-)1,k)-pw_in(i-1,j(+-)1,k)+ pw_in(i+1,j,k(+-)1)-pw_in(i-1,j,k(+-)1) )*coeff(2)+ ( pw_in(i+1,j(+-)1,k(+-)1)-pw_in(i-1,j(+-)1,k(+-)1)+ pw_in(i+1,j(+-)1,k(-+)1)-pw_in(i-1,j(+-)1,k(-+)1) )*coeff(3) periodic boundary conditions are applied
subroutine	add_coarse2fine (coarse_coeffs_pw, fine_values_pw, weights_1d, w_border0, w_border1, pbc, safe_computation, error)
	low level function that adds a coarse grid to a fine grid. If pbc is true periodic boundary conditions are applied
subroutine, public	add_fine2coarse (fine_values_pw, coarse_coeffs_pw, weights_1d, w_border0, w_border1, pbc, safe_computation, error)
	low level function that adds a coarse grid (without boundary) to a fine grid.
subroutine, public	pw_spline_precond_create (preconditioner, precond_kind, pool, pbc, transpose, error)
subroutine, public	pw_spline_precond_set_kind (preconditioner, precond_kind, pbc, transpose, error)
	switches the types of precoditioner to use
subroutine	pw_spline_precond_retain (preconditioner, error)
	retains the preconditioner
subroutine, public	pw_spline_precond_release (preconditioner, error)
	releases the preconditioner
subroutine, public	pw_spline_do_precond (preconditioner, in_v, out_v, error)
	applies the preconditioner to the system of equations to find the coefficents of the spline
LOGICAL, public	find_coeffs (values, coeffs, linOp, preconditioner, pool, eps_r, eps_x, max_iter, error)
	solves iteratively (CG) a systmes of linear equations linOp(coeffs)=values (for example those needed to find the coefficents of a spline) Returns true if the it succeded to acheive the requested accuracy
subroutine, public	pw_restrict_s3 (pw_fine_in, pw_coarse_out, coarse_pool, param_section, error)
	restricts the function from a fine grid to a coarse one
subroutine, public	pw_prolongate_s3 (pw_coarse_in, pw_fine_out, coarse_pool, param_section, error)
	prolongates a function from a coarse grid into a fine one
subroutine, public	pw_nn_compose_r_no_pbc (weights_1d, pw_in, pw_out, sharpen, normalize, transpose, smooth_boundary, error)
	adds to pw_out pw_in composed with the weights pw_outcr3d(i,j,k)=pw_outcr3d(i,j,k)+sum(pw_incr3d(i+l,j+m,k+n)* weights_1d(abs(l)+1)*weights_1d(abs(m)+1)*weights_1d(abs(n)+1), l=-1..1,m=-1..1,n=-1..1)
subroutine, public	spl3_nopbc (pw_in, pw_out, error)
subroutine, public	spl3_nopbct (pw_in, pw_out, error)
subroutine, public	spl3_pbc (pw_in, pw_out, error)
REAL(KIND=dp), public	Eval_Interp_Spl3_pbc (vec, pw, error)
	Evaluates the PBC interpolated Spline (pw) function on the generic input vector (vec)
REAL(KIND=dp), dimension(3), public	Eval_d_Interp_Spl3_pbc (vec, pw, error)
	Evaluates the derivatives of the PBC interpolated Spline (pw) function on the generic input vector (vec)
Variables
LOGICAL, parameter, private	debug_this_module = .TRUE.
CHARACTER(len=*), parameter, private	moduleN = 'pw_spline_utils'
REAL(KIND=dp), dimension(4), parameter, public	nn10_coeffs = (/ 125._dp/216._dp, 25._dp/432._dp, 5._dp/864._dp, 1._dp/1728._dp /)
REAL(KIND=dp), dimension(4), parameter, public	spline3_coeffs = (/ 8._dp/(27._dp),2._dp/(27._dp),1._dp/(27._dp*2._dp), 1._dp/(27._dp*8._dp) /)
REAL(KIND=dp), dimension(4), parameter, public	spline2_coeffs = (/ 27._dp/(64._dp),9._dp/(64._dp*2_dp),3._dp/(64._dp*4._dp), 1._dp/(64._dp*8._dp) /)
REAL(KIND=dp), dimension(4), parameter, public	nn50_coeffs = (/ 15625._dp/17576._dp, 625._dp/35152._dp, 25._dp/70304._dp, 1._dp/140608._dp /)
REAL(KIND=dp), dimension(4), parameter, public	spl3_aint_coeff = (/ 46._dp/27._dp,-2._dp/(27._dp),-1._dp/(27._dp*2._dp), -1._dp/(27._dp*8._dp) /)
REAL(KIND=dp), dimension(4), parameter, public	spl3_precond1_coeff = (/ 64._dp/3._dp,-8._dp/3._dp,-1._dp/3._dp, -1._dp/24._dp /)
REAL(KIND=dp), dimension(4), parameter, public	spl3_1d_transf_coeffs = (/ 2._dp/3._dp,23._dp/48._dp,1._dp/6._dp,1._dp/48._dp /)
REAL(KIND=dp), dimension(3), parameter, public	spline3_deriv_coeffs = (/ 2.0_dp/9.0_dp, 1.0_dp/18.0_dp, 1.0_dp/72.0_dp /)
REAL(KIND=dp), dimension(3), parameter, public	spline2_deriv_coeffs = (/ 9.0_dp/32.0_dp, 3.0_dp/64.0_dp, 1.0_dp/128.0_dp /)
REAL(KIND=dp), dimension(3), parameter, public	nn10_deriv_coeffs = (/ 25._dp/72._dp, 5._dp/144, 1._dp/288._dp /)
REAL(KIND=dp), dimension(3), parameter, public	nn50_deriv_coeffs = (/ 625._dp/1352._dp, 25._dp/2704._dp,1._dp/5408._dp /)
REAL(KIND=dp), dimension(3), parameter, public	spl3_1d_coeffs0 = (/ 1._dp/6_dp,2._dp/3._dp,1._dp/6._dp /)
REAL(KIND=dp), dimension(3), parameter, public	spl3_1d_transf_border1 = (/ 0.517977704_dp, 0.464044595_dp, 0.17977701e-1_dp /)
INTEGER, save, private	last_precond_id = 0

---

Detailed Description

different utils that are useful to manipulate splines on the regular grid of a pw

History

05.2003 created [fawzi] 08.2004 removed spline evaluation method using more than 2 read streams (pw_compose_stripe_rs3), added linear solver based spline inversion [fawzi]

Author:

Fawzi Mohamed

---

Function Documentation

subroutine pw_spline_utils::add_coarse2fine	(	TYPE(pw_type),pointer	coarse_coeffs_pw,
		TYPE(pw_type),pointer	fine_values_pw,
		REAL(kind=dp),dimension(4),intent(in)	weights_1d,
		REAL(kind=dp),intent(in)	w_border0,
		REAL(kind=dp),dimension(3),intent(in)	w_border1,
		LOGICAL,intent(in)	pbc,
		LOGICAL,intent(in),optional	safe_computation,
		TYPE(cp_error_type),intent(inout)	error
	)		[private]

low level function that adds a coarse grid to a fine grid. If pbc is true periodic boundary conditions are applied

It will add to

fine_values(2*coarse_bounds(1,1):2*coarse_bounds(2,1), 2*coarse_bounds(1,2):2*coarse_bounds(2,2), 2*coarse_bounds(1,3):2*coarse_bounds(2,3))

using

coarse_coeffs(coarse_bounds(1,1):coarse_bounds(2,1), coarse_bounds(1,2):coarse_bounds(2,2), coarse_bounds(1,3):coarse_bounds(2,3))

composed with the weights obtained by the direct product of the 1d coefficents weights:

for i,j,k in -3..3 w(i,j,k)=weights_1d(abs(i)+1)*weights_1d(abs(j)+1)* weights_1d(abs(k)+1)

Parameters:

coarse_coeffs_pw	the values of the coefficients
fine_values_pw	where to add the values due to the coarse coeffs
weights_	1d: the weights of the 1d smearing
w_border	0: the 1d weight at the border (when pbc is false)
w_border	1: the 1d weights for a point one off the border (w_border1(1) is the weight of the coefficent at the border) (used if pbc is false)
pbc	if periodic boundary conditions should be applied
error	variable to control error logging, stopping,... see module cp_error_handling

Note:

coarse looping is continuos, I did not check if keeping the fine looping contiguos is better. And I ask myself yet again why, why we use x-slice distribution, z-slice distribution would be much better performancewise (and would semplify this code enormously). fine2coarse has much more understandable parallel part (build up of send/rcv sizes,... but worse if you have really a lot of processors, probabily irrelevant because it is not critical) [fawzi].

Author:

fawzi

Definition at line 1482 of file pw_spline_utils.f90.

References CPAssert, CPPostcondition, CPPostconditionNoFail, error, and timings::timeset().

Referenced by pw_prolongate_s3().

Here is the call graph for this function:

Here is the caller graph for this function:

subroutine,public pw_spline_utils::add_fine2coarse	(	TYPE(pw_type),pointer	fine_values_pw,
		TYPE(pw_type),pointer	coarse_coeffs_pw,
		REAL(kind=dp),dimension(4),intent(in)	weights_1d,
		REAL(kind=dp),intent(in)	w_border0,
		REAL(kind=dp),dimension(3),intent(in)	w_border1,
		LOGICAL,intent(in)	pbc,
		LOGICAL,intent(in),optional	safe_computation,
		TYPE(cp_error_type),intent(inout)	error
	)

low level function that adds a coarse grid (without boundary) to a fine grid.

It will add to

coarse_coeffs(coarse_bounds(1,1):coarse_bounds(2,1), coarse_bounds(1,2):coarse_bounds(2,2), coarse_bounds(1,3):coarse_bounds(2,3))

using

fine_values(2*coarse_bounds(1,1):2*coarse_bounds(2,1), 2*coarse_bounds(1,2):2*coarse_bounds(2,2), 2*coarse_bounds(1,3):2*coarse_bounds(2,3))

composed with the weights obtained by the direct product of the 1d coefficents weights:

for i,j,k in -3..3 w(i,j,k)=weights_1d(abs(i)+1)*weights_1d(abs(j)+1)* weights_1d(abs(k)+1)

Parameters:

coarse_coeffs	3d array with boundary of size 1 with the values of the coefficients
fine_values	3d array where to add the values due to the coarse coeffs
coarse_bounds	bounds of the coarse coefficents
weights_	1d: the weights of the 1d smearing
w_border	0: the 1d weight at the border
w_border	1: the 1d weights for a point one off the border (w_border1(1) is the weight of the coefficent at the border)
error	variable to control error logging, stopping,... see module cp_error_handling

Note:

see coarse2fine for some relevant notes

Author:

fawzi

Definition at line 2303 of file pw_spline_utils.f90.

References CPAssert, CPPostcondition, CPPostconditionNoFail, error, and timings::timeset().

Referenced by pw_restrict_s3().

Here is the call graph for this function:

Here is the caller graph for this function:

REAL(KIND=dp),dimension(3),public pw_spline_utils::Eval_d_Interp_Spl3_pbc	(	REAL(KIND=dp),dimension(3),intent(in)	vec,
		TYPE(pw_type),pointer	pw,
		TYPE(cp_error_type),intent(inout)	error
	)

Evaluates the derivatives of the PBC interpolated Spline (pw) function on the generic input vector (vec)

Parameters:

error

variable to control error logging, stopping,... see module cp_error_handling

Note:

Requires the Spline coefficients to be computed with PBC

History

12.2007 Adapted for use with distributed grids [rdeclerck]

Author:

Teodoro Laino 12/2005 [tlaino]

Definition at line 4174 of file pw_spline_utils.f90.

Referenced by ewald_spline_util::check_spline_interp_TabLR(), cp_ddapc_forces::ewald_ddapc_force(), and qs_electric_field_gradient::qs_efg_calc().

Here is the caller graph for this function:

REAL(KIND=dp),public pw_spline_utils::Eval_Interp_Spl3_pbc	(	REAL(KIND=dp),dimension(3),intent(in)	vec,
		TYPE(pw_type),pointer	pw,
		TYPE(cp_error_type),intent(inout)	error
	)

Evaluates the PBC interpolated Spline (pw) function on the generic input vector (vec)

Parameters:

error

variable to control error logging, stopping,... see module cp_error_handling

Note:

Requires the Spline coefficients to be computed with PBC

History

12.2007 Adapted for use with distributed grids [rdeclerck]

Author:

Teodoro Laino 12/2005 [tlaino]

Definition at line 4017 of file pw_spline_utils.f90.

Referenced by ewald_spline_util::check_spline_interp_TabLR(), qs_linres_epr_ownutils::epr_g_so(), qs_linres_epr_ownutils::epr_g_soo(), cp_ddapc_methods::ewald_ddapc_pot(), qs_linres_nmr_shift::interpolate_shift_pwgrid(), and qs_electric_field_gradient::qs_efg_calc().

Here is the caller graph for this function:

LOGICAL,public pw_spline_utils::find_coeffs	(	TYPE(pw_type),pointer	values,
		TYPE(pw_type),pointer	coeffs,
		linOp	linOp,
		TYPE(pw_spline_precond_type),pointer	preconditioner,
		TYPE(pw_pool_type),pointer	pool,
		REAL(kind=dp),intent(in)	eps_r,
		REAL(kind=dp),intent(in)	eps_x,
		INTEGER,intent(in)	max_iter,
		TYPE(cp_error_type),intent(inout)	error
	)

solves iteratively (CG) a systmes of linear equations linOp(coeffs)=values (for example those needed to find the coefficents of a spline) Returns true if the it succeded to acheive the requested accuracy

Parameters:

values	the right hand side of the system
coeff	will contain the solution of the system (and on entry it contains the starting point)
linOp	the linear operator to be inverted
preconditioner	the preconditioner to apply
pool	a pool of grids (for the temporary objects)
eps_r	the requested precision on the residual
eps_x	the requested precision on the solution
max_iter	maximum number of iteration allowed
print_section	information about when to print information
error	variable to control error logging, stopping,... see module cp_error_handling

Author:

fawzi

Definition at line 3305 of file pw_spline_utils.f90.

Referenced by ewald_spline_util::eval_pw_TabLR(), pw_prolongate_s3(), pw_restrict_s3(), and qs_electric_field_gradient::qs_efg_calc().

Here is the caller graph for this function:

subroutine pw_spline_utils::pw_compose_stripe	(	REAL(kind=dp),dimension(0:2),intent(in)	weights,
		REAL(kind=dp),dimension(*),intent(in)	in_val,
		REAL(kind=dp),intent(in)	in_val_first,
		REAL(kind=dp),intent(in)	in_val_last,
		REAL(kind=dp),dimension(*),intent(inout)	out_val,
		INTEGER	n_el
	)		[private]

applies a nearest neighbor linear operator to a stripe in x direction: out_val(i)=sum(weight(j)*in_val(i+j-1),j=0..2)

Parameters:

weights	the weights of the linear operator
in_val	the argument to the operator
in_val_first	the first argument (needed to calculate out_val(1))
in_val_last	the last argument (needed to calculate out_val(n_el))
out_val	the place where the result is accumulated
n_el	the number of elements in in_v and out_v
error	variable to control error logging, stopping,... see module cp_error_handling

Note:

uses 2 read streams and 1 write stream

History

04.2004 created [fawzi]

Author:

fawzi

Definition at line 981 of file pw_spline_utils.f90.

Referenced by pw_nn_compose_r_no_pbc(), and pw_nn_compose_r_work().

Here is the caller graph for this function:

subroutine pw_spline_utils::pw_compose_stripe2	(	REAL(kind=dp),dimension(0:2),intent(in)	weights,
		REAL(kind=dp),dimension(:, :, :),pointer	in_val,
		REAL(kind=dp),intent(in)	in_val_first,
		REAL(kind=dp),intent(in)	in_val_last,
		REAL(kind=dp),dimension(:, :, :),pointer	out_val,
		INTEGER,intent(in)	first_val,
		INTEGER,intent(in)	last_val,
		INTEGER,intent(in)	myj,
		INTEGER,intent(in)	myk,
		INTEGER,intent(in)	j,
		INTEGER,intent(in)	k
	)		[private]

Definition at line 1079 of file pw_spline_utils.f90.

subroutine,public pw_spline_utils::pw_nn_compose_r	(	REAL(kind=dp),dimension(0:2, 0:2, 0:2)	weights,
		TYPE(pw_type),pointer	pw_in,
		TYPE(pw_type),pointer	pw_out,
		TYPE(cp_error_type),intent(inout)	error
	)

applies a nearest neighbor linear operator to a pw in real space

Parameters:

weights	a 3x3x3 array with the linear operator
pw_in	the argument for the linear operator
pw_out	place where the value of the linear oprator should be added
error	variable to control error logging, stopping,... see module cp_error_handling

Note:

has specialized versions for derivative operator (with central values==0)

Author:

fawzi

Definition at line 1290 of file pw_spline_utils.f90.

References pw_nn_compose_r_work(), and timings::timeset().

Referenced by pw_nn_deriv_r(), and pw_nn_smear_r().

Here is the call graph for this function:

Here is the caller graph for this function:

subroutine,public pw_spline_utils::pw_nn_compose_r_no_pbc	(	REAL(kind=dp),dimension(-1:1)	weights_1d,
		TYPE(pw_type),pointer	pw_in,
		TYPE(pw_type),pointer	pw_out,
		LOGICAL,intent(in),optional	sharpen,
		LOGICAL,intent(in),optional	normalize,
		LOGICAL,intent(in),optional	transpose,
		LOGICAL,intent(in),optional	smooth_boundary,
		TYPE(cp_error_type),intent(inout)	error
	)

adds to pw_out pw_in composed with the weights pw_outcr3d(i,j,k)=pw_outcr3d(i,j,k)+sum(pw_incr3d(i+l,j+m,k+n)* weights_1d(abs(l)+1)*weights_1d(abs(m)+1)*weights_1d(abs(n)+1), l=-1..1,m=-1..1,n=-1..1)

Parameters:

error

variable to control error logging, stopping,... see module cp_error_handling

Author:

fawzi

Definition at line 3629 of file pw_spline_utils.f90.

References CPAssert, CPPostcondition, CPPostconditionNoFail, and pw_compose_stripe().

Referenced by pw_spline_do_precond(), spl3_nopbc(), and spl3_nopbct().

Here is the call graph for this function:

Here is the caller graph for this function:

subroutine pw_spline_utils::pw_nn_compose_r_work	(	REAL(kind=dp),dimension(0:2, 0:2, 0:2)	weights,
		REAL(kind=dp),dimension(bo(1, 1):bo(2, 1), bo(1, 2):bo(2, 2), bo(1, 3):bo(2, 3)),intent(in)	in_val,
		REAL(kind=dp),dimension(bo(1, 1):bo(2, 1), bo(1, 2):bo(2, 2), bo(1, 3):bo(2, 3)),intent(inout)	out_val,
		TYPE(pw_type),pointer	pw_in,
		INTEGER,dimension(2, 3)	bo,
		TYPE(cp_error_type),intent(inout)	error
	)		[private]

private routine that computes pw_nn_compose_r (it seems that without passing arrays in this way either some compiler do a copyin/out (xlf) or by inlining suboptimal code is produced (nag))

Parameters:

weights	a 3x3x3 array with the linear operator
in_val	the argument for the linear operator
out_val	place where the value of the linear oprator should be added
pw_in	pw to be able to get the needed meta data about in_val and out_val
bo	boundaries of in_val and out_val
error	variable to control error logging, stopping,... see module cp_error_handling

Author:

fawzi

Definition at line 1192 of file pw_spline_utils.f90.

References CPPostcondition, CPPostconditionNoFail, and pw_compose_stripe().

Referenced by pw_nn_compose_r().

Here is the call graph for this function:

Here is the caller graph for this function:

subroutine,public pw_spline_utils::pw_nn_deriv_r	(	TYPE(pw_type),pointer	pw_in,
		TYPE(pw_type),pointer	pw_out,
		REAL(KIND=dp),dimension(3),intent(in)	coeffs,
		INTEGER	idir,
		TYPE(cp_error_type),intent(inout)	error
	)

calculates a nearest neighbor central derivative. for the x dir: pw_outcr3d(i,j,k)=( pw_in(i+1,j,k)-pw_in(i-1,j,k) )*coeff(1)+ ( pw_in(i+1,j(+-)1,k)-pw_in(i-1,j(+-)1,k)+ pw_in(i+1,j,k(+-)1)-pw_in(i-1,j,k(+-)1) )*coeff(2)+ ( pw_in(i+1,j(+-)1,k(+-)1)-pw_in(i-1,j(+-)1,k(+-)1)+ pw_in(i+1,j(+-)1,k(-+)1)-pw_in(i-1,j(+-)1,k(-+)1) )*coeff(3) periodic boundary conditions are applied

Parameters:

pw_in	the argument for the linear operator
pw_out	place where the smeared values should be added
spline_g	on entry the FFT of the values to interpolate as cc3d, will contain the FFT of the smeared values
coeffs	array with the coefficent of the front (positive) plane of the central derivative, ordered with the distance from the center: coeffs(1) the coeff of the central element, coeffs(2) the coeff of the 4 element with distance 1, coeff(3) the coeff of the 4 elements at distance sqrt(2)
error	variable to control error logging, stopping,... see module cp_error_handling

Note:

with coeff=(/ 2.0_dp/9.0_dp, 1.0_dp/18.0_dp, 1.0_dp/72.0_dp /) is equivalent to pw_spline3_deriv_r, with coeff=(/ 9.0_dp/32.0_dp, 3.0_dp/64.0_dp, 1.0_dp/128.0_dp /) to pw_spline2_deriv_r coeff=(/ 25._dp/72._dp, 5._dp/144, 1._dp/288._dp /)

Author:

Fawzi Mohamed

Definition at line 1392 of file pw_spline_utils.f90.

References error, and pw_nn_compose_r().

Referenced by xc::xc_calc_2nd_deriv(), xc_rho_set_types::xc_rho_set_update(), and xc::xc_vxc_pw_create().

Here is the call graph for this function:

Here is the caller graph for this function:

subroutine,public pw_spline_utils::pw_nn_smear_g	(	TYPE(pw_type),pointer	spline_g,
		REAL(KIND=dp),dimension(4),intent(in)	coeffs,
		TYPE(cp_error_type),intent(inout)	error
	)

calculates the FFT of the values of a nearest neighbor smearing

Parameters:

spline_g	on entry the FFT of the values to interpolate as cc3d, will contain the FFT of the smeared values
coeffs	array with the coefficent of the smearing, ordered with the distance from the center: coeffs(1) the coeff of the central element, coeffs(2) the coeff of the 6 element with distance 1, coeff(3) the coeff of the 12 elements at distance sqrt(2), coeff(4) the coeff of the 8 elements at distance sqrt(3).
error	variable to control error logging, stopping,... see module cp_error_handling

Note:

does not normalize the smear to 1. with coeff=(/ 8._dp/27._dp, 2._dp/27._dp, 1._dp/54._dp, 1._dp/216._dp /) is equivalent to pw_spline3_evaluate_values_g, with coeff=(/ 27._dp/64._dp, 9._dp/128._dp, 3._dp/256._dp, 1._dp/512._dp /)

History

07.2003 created [fawzi]

Author:

Fawzi Mohamed

Definition at line 404 of file pw_spline_utils.f90.

References pw_types::COMPLEXDATA1D, CPPostcondition, CPPostconditionNoFail, pw_grid_types::FULLSPACE, timings::timeset(), and mathconstants::twopi.

Here is the call graph for this function:

subroutine,public pw_spline_utils::pw_nn_smear_r	(	TYPE(pw_type),pointer	pw_in,
		TYPE(pw_type),pointer	pw_out,
		REAL(KIND=dp),dimension(4),intent(in)	coeffs,
		TYPE(cp_error_type),intent(inout)	error
	)

calculates the values of a nearest neighbor smearing

Parameters:

pw_in	the argument for the linear operator
pw_out	place where the smeared values should be added
coeffs	array with the coefficent of the smearing, ordered with the distance from the center: coeffs(1) the coeff of the central element, coeffs(2) the coeff of the 6 element with distance 1, coeff(3) the coeff of the 12 elements at distance sqrt(2), coeff(4) the coeff of the 8 elements at distance sqrt(3).
error	variable to control error logging, stopping,... see module cp_error_handling

Note:

does not normalize the smear to 1. with coeff=(/ 8._dp/27._dp, 2._dp/27._dp, 1._dp/54._dp, 1._dp/216._dp /) is equivalent to pw_spline3_evaluate_values_g, with coeff=(/ 27._dp/64._dp, 9._dp/128._dp, 3._dp/256._dp, 1._dp/512._dp /)

Author:

Fawzi Mohamed

Definition at line 1340 of file pw_spline_utils.f90.

References pw_nn_compose_r().

Referenced by pw_spline_do_precond(), spl3_pbc(), xc_rho_set_types::xc_rho_set_update(), and xc::xc_vxc_pw_create().

Here is the call graph for this function:

Here is the caller graph for this function:

subroutine,public pw_spline_utils::pw_prolongate_s3	(	TYPE(pw_type),pointer	pw_coarse_in,
		TYPE(pw_type),pointer	pw_fine_out,
		TYPE(pw_pool_type),pointer	coarse_pool,
		TYPE(section_vals_type),pointer	param_section,
		TYPE(cp_error_type),intent(inout)	error
	)

prolongates a function from a coarse grid into a fine one

Parameters:

pw_fine_in	the fine grid
pw_coarse_out	the coarse grid
error	variable to control error logging, stopping,... see module cp_error_handling

Note:

extremely slow (but correct) version

Author:

fawzi

Definition at line 3524 of file pw_spline_utils.f90.

References add_coarse2fine(), CPPostconditionNoFail, error, find_coeffs(), pw_pool_types::pw_pool_create_pw(), pw_spline_do_precond(), pw_spline_precond_create(), pw_spline_precond_release(), pw_spline_precond_set_kind(), spl3_1d_transf_border1, spl3_1d_transf_coeffs, spl3_nopbc(), spl3_pbc(), and timings::timeset().

Referenced by qs_collocate_density::density_rs2pw(), qs_collocate_density::density_rs2pw_basic(), and qmmm_gpw_energy::qmmm_elec_with_gaussian().

Here is the call graph for this function:

Here is the caller graph for this function:

subroutine,public pw_spline_utils::pw_restrict_s3	(	TYPE(pw_type),pointer	pw_fine_in,
		TYPE(pw_type),pointer	pw_coarse_out,
		TYPE(pw_pool_type),pointer	coarse_pool,
		TYPE(section_vals_type),pointer	param_section,
		TYPE(cp_error_type),intent(inout)	error
	)

restricts the function from a fine grid to a coarse one

Parameters:

pw_fine_in	the fine grid
pw_coarse_out	the coarse grid
error	variable to control error logging, stopping,... see module cp_error_handling

Note:

extremely slow (but correct) version

Author:

fawzi

Definition at line 3419 of file pw_spline_utils.f90.

References add_fine2coarse(), error, find_coeffs(), pw_methods::pw_axpy(), pw_pool_types::pw_pool_create_pw(), pw_spline_do_precond(), pw_spline_precond_create(), pw_spline_precond_release(), pw_spline_precond_set_kind(), spl3_1d_transf_border1, spl3_1d_transf_coeffs, spl3_nopbct(), spl3_pbc(), and timings::timeset().

Referenced by qs_integrate_potential::potential_pw2rs(), and qmmm_gpw_forces::qmmm_forces_with_gaussian().

Here is the call graph for this function:

Here is the caller graph for this function:

subroutine,public pw_spline_utils::pw_spline2_deriv_g	(	TYPE(pw_type),pointer	spline_g,
		INTEGER,intent(in)	idir,
		TYPE(cp_error_type),intent(inout)	error
	)

calculates the FFT of the values of the x,y,z (idir=1,2,3) derivative of the quadratic spline

Parameters:

spline_g	on entry the FFT of the coefficents of the spline will contain the FFT of the derivative
idir	direction of the derivative
error	variable to control error logging, stopping,... see module cp_error_handling

Note:

the distance between gridpoints is assumed to be 1

History

06.2003 created [fawzi]

Author:

Fawzi Mohamed

Definition at line 834 of file pw_spline_utils.f90.

References pw_types::COMPLEXDATA1D, CPPostcondition, CPPostconditionNoFail, pw_grid_types::FULLSPACE, timings::timeset(), and mathconstants::twopi.

Referenced by xc_rho_set_types::xc_rho_set_update(), and xc::xc_vxc_pw_create().

Here is the call graph for this function:

Here is the caller graph for this function:

subroutine,public pw_spline_utils::pw_spline2_evaluate_values_g	(	TYPE(pw_type),pointer	spline_g,
		TYPE(cp_error_type),intent(inout)	error
	)

calculates the FFT of the values of the quadratic spline given by the FFT of the coefficents of the spline (inverse of pw_spline_interpolate_values_g)

Parameters:

spline_g	on entry the FFT of the coefficents of the spline as cr3d, will contain the FFT of the values of the spline
error	variable to control error logging, stopping,... see module cp_error_handling

History

06.2003 created [fawzi]

Author:

Fawzi Mohamed

Definition at line 316 of file pw_spline_utils.f90.

References pw_types::COMPLEXDATA1D, CPPostcondition, CPPostconditionNoFail, pw_grid_types::FULLSPACE, timings::timeset(), and mathconstants::twopi.

Here is the call graph for this function:

subroutine,public pw_spline_utils::pw_spline2_interpolate_values_g	(	TYPE(pw_type),pointer	spline_g,
		TYPE(cp_error_type),intent(inout)	error
	)

calculates the FFT of the coefficents of the quadratic spline that interpolates the given values

Parameters:

spline_g	on entry the FFT of the values to interpolate as cc, will contain the FFT of the coefficents of the spline
error	variable to control error logging, stopping,... see module cp_error_handling

Note:

does not work with spherical cutoff

History

06.2003 created [fawzi]

Author:

Fawzi Mohamed

Definition at line 146 of file pw_spline_utils.f90.

References pw_types::COMPLEXDATA1D, CPPostcondition, CPPostconditionNoFail, pw_grid_types::FULLSPACE, timings::timeset(), and mathconstants::twopi.

Referenced by xc_rho_set_types::xc_rho_set_update(), and xc::xc_vxc_pw_create().

Here is the call graph for this function:

Here is the caller graph for this function:

subroutine,public pw_spline_utils::pw_spline3_deriv_g	(	TYPE(pw_type),pointer	spline_g,
		INTEGER,intent(in)	idir,
		TYPE(cp_error_type),intent(inout)	error
	)

calculates the FFT of the values of the x,y,z (idir=1,2,3) derivative of the cubic spline

Parameters:

spline_g	on entry the FFT of the coefficents of the spline will contain the FFT of the derivative
idir	direction of the derivative
error	variable to control error logging, stopping,... see module cp_error_handling

Note:

the distance between gridpoints is assumed to be 1

History

06.2003 created [fawzi]

Author:

Fawzi Mohamed

Definition at line 688 of file pw_spline_utils.f90.

References pw_types::COMPLEXDATA1D, CPPostcondition, CPPostconditionNoFail, pw_grid_types::FULLSPACE, timings::timeset(), and mathconstants::twopi.

Referenced by xc_rho_set_types::xc_rho_set_update(), and xc::xc_vxc_pw_create().

Here is the call graph for this function:

Here is the caller graph for this function:

subroutine,public pw_spline_utils::pw_spline3_evaluate_values_g	(	TYPE(pw_type),pointer	spline_g,
		TYPE(cp_error_type),intent(inout)	error
	)

calculates the FFT of the values of the cubic spline given by the FFT of the coefficents of the spline (inverse of pw_spline_interpolate_values_g)

Parameters:

spline_g	on entry the FFT of the values to interpolate as cc3d, will contain the FFT of the coefficents of the spline
error	variable to control error logging, stopping,... see module cp_error_handling

History

06.2003 created [fawzi]

Author:

Fawzi Mohamed

Definition at line 490 of file pw_spline_utils.f90.

References pw_types::COMPLEXDATA1D, CPPostcondition, CPPostconditionNoFail, pw_grid_types::FULLSPACE, timings::timeset(), and mathconstants::twopi.

Here is the call graph for this function:

subroutine,public pw_spline_utils::pw_spline3_interpolate_values_g	(	TYPE(pw_type),pointer	spline_g,
		TYPE(cp_error_type),intent(inout)	error
	)

calculates the FFT of the coefficents of the2 cubic spline that interpolates the given values

Parameters:

spline_g	on entry the FFT of the values to interpolate as cc, will contain the FFT of the coefficents of the spline
error	variable to control error logging, stopping,... see module cp_error_handling

Note:

does not work with spherical cutoff stupid distribution for cos calculation, it should calculate only the needed cos, and avoid the mp_sum

History

06.2003 created [fawzi]

Author:

Fawzi Mohamed

Definition at line 229 of file pw_spline_utils.f90.

References pw_types::COMPLEXDATA1D, CPPostcondition, CPPostconditionNoFail, pw_grid_types::FULLSPACE, timings::timeset(), and mathconstants::twopi.

Referenced by xc_rho_set_types::xc_rho_set_update(), and xc::xc_vxc_pw_create().

Here is the call graph for this function:

Here is the caller graph for this function:

subroutine,public pw_spline_utils::pw_spline_do_precond	(	TYPE(pw_spline_precond_type),pointer	preconditioner,
		TYPE(pw_type),pointer	in_v,
		TYPE(pw_type),pointer	out_v,
		TYPE(cp_error_type),intent(inout)	error
	)

applies the preconditioner to the system of equations to find the coefficents of the spline

Parameters:

preconditioner	the preconditioner to apply
v_in	the grid on which the preconditioner should be applied
v_out	place to store the preconditioner applied on v_out
error	variable to control error logging, stopping,... see module cp_error_handling

Author:

fawzi

Definition at line 3240 of file pw_spline_utils.f90.

References CPAssert, error, input_constants::no_precond, pw_nn_compose_r_no_pbc(), and pw_nn_smear_r().

Referenced by ewald_spline_util::eval_pw_TabLR(), linOp::linOp(), pw_prolongate_s3(), pw_restrict_s3(), and qs_electric_field_gradient::qs_efg_calc().

Here is the call graph for this function:

Here is the caller graph for this function:

subroutine,public pw_spline_utils::pw_spline_precond_create	(	TYPE(pw_spline_precond_type),pointer	preconditioner,
		INTEGER,intent(in)	precond_kind,
		TYPE(pw_pool_type),pointer	pool,
		LOGICAL,intent(in)	pbc,
		LOGICAL,intent(in)	transpose,
		TYPE(cp_error_type),intent(inout)	error
	)

Parameters:

preconditioner	the preconditioner to create
precond_kind	the kind of preconditioner to use
pool	a pool with grids of the same type as the elements to precondition
pbc	if periodic boundary conditions should be applied
error	variable to control error logging, stopping,... see module cp_error_handling

Author:

fawzi

Definition at line 3047 of file pw_spline_utils.f90.

References CPPostcondition, error, last_precond_id, input_constants::no_precond, and pw_spline_precond_set_kind().

Referenced by ewald_spline_util::eval_pw_TabLR(), pw_prolongate_s3(), pw_restrict_s3(), and qs_electric_field_gradient::qs_efg_calc().

Here is the call graph for this function:

Here is the caller graph for this function:

subroutine,public pw_spline_utils::pw_spline_precond_release	(	TYPE(pw_spline_precond_type),pointer	preconditioner,
		TYPE(cp_error_type),intent(inout)	error
	)

releases the preconditioner

Parameters:

preconditioner	the preconditioner to release
error	variable to control error logging, stopping,... see module cp_error_handling

Author:

fawzi

Definition at line 3207 of file pw_spline_utils.f90.

References CPPostconditionNoFail, and CPPreconditionNoFail.

Referenced by ewald_spline_util::eval_pw_TabLR(), pw_prolongate_s3(), pw_restrict_s3(), and qs_electric_field_gradient::qs_efg_calc().

Here is the caller graph for this function:

subroutine pw_spline_utils::pw_spline_precond_retain	(	TYPE(pw_spline_precond_type),pointer	preconditioner,
		TYPE(cp_error_type),intent(inout)	error
	)		[private]

retains the preconditioner

Parameters:

preconditioner	the preconditioner to retain
error	variable to control error logging, stopping,... see module cp_error_handling

Author:

fawzi

Definition at line 3182 of file pw_spline_utils.f90.

References CPPreconditionNoFail.

subroutine,public pw_spline_utils::pw_spline_precond_set_kind	(	TYPE(pw_spline_precond_type),pointer	preconditioner,
		INTEGER,intent(in)	precond_kind,
		LOGICAL,intent(in),optional	pbc,
		LOGICAL,intent(in),optional	transpose,
		TYPE(cp_error_type),intent(inout)	error
	)

switches the types of precoditioner to use

Parameters:

precoditioner	the preconditioner to be changed
precond_kind	the new kind of preconditioner to use
error	variable to control error logging, stopping,... see module cp_error_handling

Author:

fawzi

Definition at line 3086 of file pw_spline_utils.f90.

References CPAssert, input_constants::no_precond, and spl3_1d_coeffs0.

Referenced by ewald_spline_util::eval_pw_TabLR(), pw_prolongate_s3(), pw_restrict_s3(), pw_spline_precond_create(), and qs_electric_field_gradient::qs_efg_calc().

Here is the caller graph for this function:

subroutine,public pw_spline_utils::pw_spline_scale_deriv	(	TYPE(pw_p_type),dimension(3)	deriv_vals_r,
		TYPE(cell_type),pointer	cell,
		LOGICAL,intent(in),optional	transpose,
		REAL(KIND=dp),intent(in),optional	scale,
		TYPE(cp_error_type),intent(inout)	error
	)

rescales the derivatives from gridspacing=1 to the real derivatives

Parameters:

deriv_vals_r	an array of x,y,z derivatives
cell	the mapping to the real cell
transpose	if true applies the transpose of the map (defaults to false)
scale	a scaling factor (defaults to 1.0)
error	variable to control error logging, stopping,... see module cp_error_handling

History

06.2003 created [fawzi]

Author:

Fawzi Mohamed

Definition at line 578 of file pw_spline_utils.f90.

References timings::timeset().

Referenced by xc_rho_set_types::xc_rho_set_update(), and xc::xc_vxc_pw_create().

Here is the call graph for this function:

Here is the caller graph for this function:

subroutine,public pw_spline_utils::spl3_nopbc	(	TYPE(pw_type),pointer	pw_in,
		TYPE(pw_type),pointer	pw_out,
		TYPE(cp_error_type),intent(inout)	error
	)

Definition at line 3976 of file pw_spline_utils.f90.

References pw_nn_compose_r_no_pbc(), and spl3_1d_coeffs0.

Referenced by pw_prolongate_s3().

Here is the call graph for this function:

Here is the caller graph for this function:

subroutine,public pw_spline_utils::spl3_nopbct	(	TYPE(pw_type),pointer	pw_in,
		TYPE(pw_type),pointer	pw_out,
		TYPE(cp_error_type),intent(inout)	error
	)

Definition at line 3986 of file pw_spline_utils.f90.

References pw_nn_compose_r_no_pbc(), and spl3_1d_coeffs0.

Referenced by pw_restrict_s3().

Here is the call graph for this function:

Here is the caller graph for this function:

subroutine,public pw_spline_utils::spl3_pbc	(	TYPE(pw_type),pointer	pw_in,
		TYPE(pw_type),pointer	pw_out,
		TYPE(cp_error_type),intent(inout)	error
	)

Definition at line 3997 of file pw_spline_utils.f90.

References pw_nn_smear_r(), and spline3_coeffs.

Referenced by ewald_spline_util::eval_pw_TabLR(), pw_prolongate_s3(), pw_restrict_s3(), and qs_electric_field_gradient::qs_efg_calc().

Here is the call graph for this function:

Here is the caller graph for this function:

---

Variable Documentation

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

Definition at line 63 of file pw_spline_utils.f90.

INTEGER,save,private pw_spline_utils::last_precond_id = 0

Definition at line 98 of file pw_spline_utils.f90.

Referenced by pw_spline_precond_create().

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

Definition at line 64 of file pw_spline_utils.f90.

REAL ( KIND = dp ),dimension(4),parameter,public pw_spline_utils::nn10_coeffs = (/ 125._dp/216._dp, 25._dp/432._dp, 5._dp/864._dp, 1._dp/1728._dp /)

Definition at line 66 of file pw_spline_utils.f90.

Referenced by xc_rho_set_types::xc_rho_set_update(), and xc::xc_vxc_pw_create().

REAL ( KIND = dp ),dimension(3),parameter,public pw_spline_utils::nn10_deriv_coeffs = (/ 25._dp/72._dp, 5._dp/144, 1._dp/288._dp /)

Definition at line 85 of file pw_spline_utils.f90.

Referenced by xc::xc_calc_2nd_deriv(), xc_rho_set_types::xc_rho_set_update(), and xc::xc_vxc_pw_create().

REAL ( KIND = dp ),dimension(4),parameter,public pw_spline_utils::nn50_coeffs = (/ 15625._dp/17576._dp, 625._dp/35152._dp, 25._dp/70304._dp, 1._dp/140608._dp /)

Definition at line 66 of file pw_spline_utils.f90.

Referenced by xc_rho_set_types::xc_rho_set_update(), and xc::xc_vxc_pw_create().

REAL ( KIND = dp ),dimension(3),parameter,public pw_spline_utils::nn50_deriv_coeffs = (/ 625._dp/1352._dp, 25._dp/2704._dp,1._dp/5408._dp /)

Definition at line 85 of file pw_spline_utils.f90.

Referenced by xc::xc_calc_2nd_deriv(), xc_rho_set_types::xc_rho_set_update(), and xc::xc_vxc_pw_create().

REAL ( KIND = dp ),dimension(3),parameter,public pw_spline_utils::spl3_1d_coeffs0 = (/ 1._dp/6_dp,2._dp/3._dp,1._dp/6._dp /)

Definition at line 85 of file pw_spline_utils.f90.

Referenced by pw_spline_precond_set_kind(), spl3_nopbc(), and spl3_nopbct().

REAL ( KIND = dp ),dimension(3),parameter,public pw_spline_utils::spl3_1d_transf_border1 = (/ 0.517977704_dp, 0.464044595_dp, 0.17977701e-1_dp /)

Definition at line 85 of file pw_spline_utils.f90.

Referenced by pw_prolongate_s3(), and pw_restrict_s3().

REAL ( KIND = dp ),dimension(4),parameter,public pw_spline_utils::spl3_1d_transf_coeffs = (/ 2._dp/3._dp,23._dp/48._dp,1._dp/6._dp,1._dp/48._dp /)

Definition at line 66 of file pw_spline_utils.f90.

Referenced by pw_prolongate_s3(), and pw_restrict_s3().

REAL ( KIND = dp ),dimension(4),parameter,public pw_spline_utils::spl3_aint_coeff = (/ 46._dp/27._dp,-2._dp/(27._dp),-1._dp/(27._dp*2._dp), -1._dp/(27._dp*8._dp) /)

Definition at line 66 of file pw_spline_utils.f90.

REAL ( KIND = dp ),dimension(4),parameter,public pw_spline_utils::spl3_precond1_coeff = (/ 64._dp/3._dp,-8._dp/3._dp,-1._dp/3._dp, -1._dp/24._dp /)

Definition at line 66 of file pw_spline_utils.f90.

REAL ( KIND = dp ),dimension(4),parameter,public pw_spline_utils::spline2_coeffs = (/ 27._dp/(64._dp),9._dp/(64._dp*2_dp),3._dp/(64._dp*4._dp), 1._dp/(64._dp*8._dp) /)

Definition at line 66 of file pw_spline_utils.f90.

Referenced by xc_rho_set_types::xc_rho_set_update(), and xc::xc_vxc_pw_create().

REAL ( KIND = dp ),dimension(3),parameter,public pw_spline_utils::spline2_deriv_coeffs = (/ 9.0_dp/32.0_dp, 3.0_dp/64.0_dp, 1.0_dp/128.0_dp /)

Definition at line 85 of file pw_spline_utils.f90.

Referenced by xc::xc_calc_2nd_deriv(), xc_rho_set_types::xc_rho_set_update(), and xc::xc_vxc_pw_create().

REAL ( KIND = dp ),dimension(4),parameter,public pw_spline_utils::spline3_coeffs = (/ 8._dp/(27._dp),2._dp/(27._dp),1._dp/(27._dp*2._dp), 1._dp/(27._dp*8._dp) /)

Definition at line 66 of file pw_spline_utils.f90.

Referenced by spl3_pbc(), xc_rho_set_types::xc_rho_set_update(), and xc::xc_vxc_pw_create().

REAL ( KIND = dp ),dimension(3),parameter,public pw_spline_utils::spline3_deriv_coeffs = (/ 2.0_dp/9.0_dp, 1.0_dp/18.0_dp, 1.0_dp/72.0_dp /)

Definition at line 85 of file pw_spline_utils.f90.

Referenced by xc::xc_calc_2nd_deriv(), xc_rho_set_types::xc_rho_set_update(), and xc::xc_vxc_pw_create().