Data Types
interface	pw_axpy

interface	pw_copy

interface	pw_copy_from_array

interface	pw_copy_to_array

interface	pw_gather

interface	pw_integral_a2b

interface	pw_integral_ab

interface	pw_integrate_function

interface	pw_multiply

interface	pw_multiply_with

interface	pw_scale

interface	pw_scatter

interface	pw_set

interface	pw_transfer

interface	pw_write

interface	pw_zero

Functions/Subroutines
subroutine, public	pw_gauss_damp (pw, omega)
	Multiply all data points with a Gaussian damping factor Needed for longrange Coulomb potential V(\vec r)=erf(omegar)/r V(\vec g)=\frac{4\pi}{g*2}exp(-g2/omega2)

subroutine, public	pw_log_deriv_gauss (pw, omega)
	Multiply all data points with the logarithmic derivative of a Gaussian.

subroutine, public	pw_compl_gauss_damp (pw, omega)
	Multiply all data points with a Gaussian damping factor Needed for longrange Coulomb potential V(\vec r)=erf(omegar)/r V(\vec g)=\frac{4\pi}{g*2}exp(-g2/omega2)

subroutine, public	pw_log_deriv_compl_gauss (pw, omega)
	Multiply all data points with the logarithmic derivative of the complementary Gaussian damping factor.

subroutine, public	pw_gauss_damp_mix (pw, omega, scale_coul, scale_long)
	Multiply all data points with a Gaussian damping factor and mixes it with the original function Needed for mixed longrange/Coulomb potential V(\vec r)=(a+berf(omegar))/r V(\vec g)=\frac{4\pi}{g2}(a+bexp(-g2/omega*2))

subroutine, public	pw_log_deriv_mix_cl (pw, omega, scale_coul, scale_long)
	Multiply all data points with the logarithmic derivative of the mixed longrange/Coulomb potential Needed for mixed longrange/Coulomb potential.

subroutine, public	pw_truncated (pw, rcutoff)
	Multiply all data points with a complementary cosine Needed for truncated Coulomb potential V(\vec r)=1/r if r<rc, 0 else V(\vec g)=\frac{4\pi}{g2}(1-cos(g*rc))

subroutine, public	pw_log_deriv_trunc (pw, rcutoff)
	Multiply all data points with the logarithmic derivative of the complementary cosine This function is needed for virials using truncated Coulomb potentials.

subroutine, public	pw_derive (pw, n)
	Calculate the derivative of a plane wave vector.

subroutine, public	pw_laplace (pw)
	Calculate the Laplacian of a plane wave vector.

subroutine, public	pw_dr2 (pw, pwdr2, i, j)
	Calculate the tensorial 2nd derivative of a plane wave vector.

subroutine, public	pw_dr2_gg (pw, pwdr2_gg, i, j)
	Calculate the tensorial 2nd derivative of a plane wave vector and divides by \|G\|^2. pwdr2_gg(G=0) is put to zero.

subroutine, public	pw_smoothing (pw, ecut, sigma)
	Multiplies a G-space function with a smoothing factor of the form f(\|G\|) = exp((ecut - G^2)/sigma)/(1+exp((ecut - G^2)/sigma))

subroutine, public	pw_structure_factor (sf, r)
	Calculate the structure factor for point r.

Variables
integer, parameter, public	do_accurate_sum = 0

integer, parameter, public	do_standard_sum = 1

Detailed Description

Note: If parallel mode is distributed certain combination of "in_use" and "in_space" can not be used. For performance reasons it would be better to have the loops over g-vectors in the gather/scatter routines in new subprograms with the actual arrays (also the addressing) in the parameter list

History: JGH (29-Dec-2000) : Changes for parallel use JGH (13-Mar-2001) : added timing calls JGH (26-Feb-2003) : OpenMP enabled JGH (17-Nov-2007) : Removed mass arrays JGH (01-Dec-2007) : Removed and renamed routines JGH (04-Jul-2019) : added pw_multiply routine 03.2008 [tlaino] : Splitting pw_types into pw_types and pw_methods

Author: apsi

Function/Subroutine Documentation

◆ pw_gauss_damp()

subroutine, public pw_methods::pw_gauss_damp	(	type(pw_c1d_gs_type), intent(inout)	pw,
		real(kind=dp), intent(in)	omega
	)

Multiply all data points with a Gaussian damping factor Needed for longrange Coulomb potential V(\vec r)=erf(omega*r)/r V(\vec g)=\frac{4*\pi}{g**2}*exp(-g**2/omega**2)

Parameters

pw	...
omega	...

History: Frederick Stein (12-04-2019) created

Author: Frederick Stein (12-Apr-2019)

Note: Performs a Gaussian damping

Definition at line 9942 of file pw_methods.F.

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◆ pw_log_deriv_gauss()

subroutine, public pw_methods::pw_log_deriv_gauss	(	type(pw_c1d_gs_type), intent(in)	pw,
		real(kind=dp), intent(in)	omega
	)

Multiply all data points with the logarithmic derivative of a Gaussian.

Parameters

pw	...
omega	...

Note: Performs a Gaussian damping

Definition at line 9976 of file pw_methods.F.

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◆ pw_compl_gauss_damp()

subroutine, public pw_methods::pw_compl_gauss_damp	(	type(pw_c1d_gs_type), intent(inout)	pw,
		real(kind=dp), intent(in)	omega
	)

Multiply all data points with a Gaussian damping factor Needed for longrange Coulomb potential V(\vec r)=erf(omega*r)/r V(\vec g)=\frac{4*\pi}{g**2}*exp(-g**2/omega**2)

Parameters

pw	...
omega	...

History: Frederick Stein (12-04-2019) created

Author: Frederick Stein (12-Apr-2019)

Note: Performs a Gaussian damping

Definition at line 10015 of file pw_methods.F.

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◆ pw_log_deriv_compl_gauss()

subroutine, public pw_methods::pw_log_deriv_compl_gauss	(	type(pw_c1d_gs_type), intent(in)	pw,
		real(kind=dp), intent(in)	omega
	)

Multiply all data points with the logarithmic derivative of the complementary Gaussian damping factor.

Parameters

pw	...
omega	...

Note

Definition at line 10054 of file pw_methods.F.

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◆ pw_gauss_damp_mix()

subroutine, public pw_methods::pw_gauss_damp_mix	(	type(pw_c1d_gs_type), intent(inout)	pw,
		real(kind=dp), intent(in)	omega,
		real(kind=dp), intent(in)	scale_coul,
		real(kind=dp), intent(in)	scale_long
	)

Multiply all data points with a Gaussian damping factor and mixes it with the original function Needed for mixed longrange/Coulomb potential V(\vec r)=(a+b*erf(omega*r))/r V(\vec g)=\frac{4*\pi}{g**2}*(a+b*exp(-g**2/omega**2))

Parameters

pw	...
omega	...
scale_coul	...
scale_long	...

History: Frederick Stein (16-Dec-2021) created

Author: Frederick Stein (16-Dec-2021)

Note: Performs a Gaussian damping

Definition at line 10102 of file pw_methods.F.

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◆ pw_log_deriv_mix_cl()

subroutine, public pw_methods::pw_log_deriv_mix_cl	(	type(pw_c1d_gs_type), intent(in)	pw,
		real(kind=dp), intent(in)	omega,
		real(kind=dp), intent(in)	scale_coul,
		real(kind=dp), intent(in)	scale_long
	)

Multiply all data points with the logarithmic derivative of the mixed longrange/Coulomb potential Needed for mixed longrange/Coulomb potential.

Parameters

pw	...
omega	...
scale_coul	...
scale_long	...

Note

Definition at line 10137 of file pw_methods.F.

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◆ pw_truncated()

subroutine, public pw_methods::pw_truncated	(	type(pw_c1d_gs_type), intent(inout)	pw,
		real(kind=dp), intent(in)	rcutoff
	)

Multiply all data points with a complementary cosine Needed for truncated Coulomb potential V(\vec r)=1/r if r<rc, 0 else V(\vec g)=\frac{4*\pi}{g**2}*(1-cos(g*rc))

Parameters

pw	...
rcutoff	...

History: Frederick Stein (07-06-2021) created

Author: Frederick Stein (07-Jun-2021)

Note: Multiplies by complementary cosine

Definition at line 10178 of file pw_methods.F.

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◆ pw_log_deriv_trunc()

subroutine, public pw_methods::pw_log_deriv_trunc	(	type(pw_c1d_gs_type), intent(in)	pw,
		real(kind=dp), intent(in)	rcutoff
	)

Multiply all data points with the logarithmic derivative of the complementary cosine This function is needed for virials using truncated Coulomb potentials.

Parameters

pw	...
rcutoff	...

Note

Definition at line 10214 of file pw_methods.F.

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◆ pw_derive()

subroutine, public pw_methods::pw_derive	(	type(pw_c1d_gs_type), intent(inout)	pw,
		integer, dimension(3), intent(in)	n
	)

Calculate the derivative of a plane wave vector.

Parameters

pw	...
n	...

History: JGH (06-10-2002) allow only for inplace derivatives

Author: JGH (25-Feb-2001)

Note: Calculate the derivative dx^n(1) dy^n(2) dz^n(3) PW

Definition at line 10256 of file pw_methods.F.

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◆ pw_laplace()

subroutine, public pw_methods::pw_laplace ( type(pw_c1d_gs_type), intent(inout) pw )

Calculate the Laplacian of a plane wave vector.

Parameters

pw ...

History: Frederick Stein (01-02-2022) created

Author: JGH (25-Feb-2001)

Note: Calculate the derivative DELTA PW

Definition at line 10311 of file pw_methods.F.

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◆ pw_dr2()

subroutine, public pw_methods::pw_dr2	(	type(pw_c1d_gs_type), intent(inout)	pw,
		type(pw_c1d_gs_type), intent(inout)	pwdr2,
		integer, intent(in)	i,
		integer, intent(in)	j
	)

Calculate the tensorial 2nd derivative of a plane wave vector.

Parameters

pw	...
pwdr2	...
i	...
j	...

History: none

Author: JGH (05-May-2006)

Note

Definition at line 10340 of file pw_methods.F.

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◆ pw_dr2_gg()

subroutine, public pw_methods::pw_dr2_gg	(	type(pw_c1d_gs_type), intent(inout)	pw,
		type(pw_c1d_gs_type), intent(inout)	pwdr2_gg,
		integer, intent(in)	i,
		integer, intent(in)	j
	)

Calculate the tensorial 2nd derivative of a plane wave vector and divides by |G|^2. pwdr2_gg(G=0) is put to zero.

Parameters

pw	...
pwdr2_gg	...
i	...
j	...

History: none

Author: RD (20-Nov-2006)

Note: Adapted from pw_dr2

Definition at line 10388 of file pw_methods.F.

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◆ pw_smoothing()

subroutine, public pw_methods::pw_smoothing	(	type(pw_c1d_gs_type), intent(inout)	pw,
		real(kind=dp), intent(in)	ecut,
		real(kind=dp), intent(in)	sigma
	)

Multiplies a G-space function with a smoothing factor of the form f(|G|) = exp((ecut - G^2)/sigma)/(1+exp((ecut - G^2)/sigma))

Parameters

pw	...
ecut	...
sigma	...

History: none

Author: JGH (09-June-2006)

Note

Definition at line 10436 of file pw_methods.F.

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◆ pw_structure_factor()

subroutine, public pw_methods::pw_structure_factor	(	type(pw_c1d_gs_type), intent(inout)	sf,
		real(kind=dp), dimension(:), intent(in)	r
	)

Calculate the structure factor for point r.

Parameters

sf	...
r	...

History: none

Author: JGH (05-May-2006)

Note

Definition at line 10494 of file pw_methods.F.

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Variable Documentation

◆ do_accurate_sum

integer, parameter, public pw_methods::do_accurate_sum = 0

Definition at line 80 of file pw_methods.F.

◆ do_standard_sum

integer, parameter, public pw_methods::do_standard_sum = 1

Definition at line 80 of file pw_methods.F.

Data Types

Functions/Subroutines

Variables

Detailed Description

Function/Subroutine Documentation

◆ pw_gauss_damp()

◆ pw_log_deriv_gauss()

◆ pw_compl_gauss_damp()

◆ pw_log_deriv_compl_gauss()

◆ pw_gauss_damp_mix()

◆ pw_log_deriv_mix_cl()

◆ pw_truncated()

◆ pw_log_deriv_trunc()

◆ pw_derive()

◆ pw_laplace()

◆ pw_dr2()

◆ pw_dr2_gg()

◆ pw_smoothing()

◆ pw_structure_factor()

Variable Documentation

◆ do_accurate_sum

◆ do_standard_sum