Independent helium subroutines shared with other modules. More...

Functions/Subroutines
subroutine, public	helium_pbc (helium, r, enforce)
	General PBC routine for helium.

subroutine, public	helium_boxmean_3d (helium, a, b, c)
	Calculate the point equidistant from two other points a and b within the helium box - 3D version.

subroutine, public	helium_calc_rho (helium)
	Calculate helium density distribution functions and store them in heliumrho_inst.

subroutine, public	helium_calc_rdf (helium)
	Calculate helium radial distribution functions wrt positions given by <centers> using the atomic weights given by <weights>.

pure subroutine, public	helium_calc_plength (helium)
	Calculate probability distribution of the permutation lengths.

pure subroutine, public	helium_rotate (helium, nslices)
	Rotate helium particles in imaginary time by nslices.

real(kind=dp) function, public	helium_eval_expansion (helium, r, rp, work, action)
	Calculate the pair-product action or energy by evaluating the power series expansion according to Eq. 4.46 in Ceperley 1995.

real(kind=dp) function, public	helium_eval_chain (helium, rchain, nchain, aij, vcoef, energy)
	Calculate the pair-product action or energy by evaluating the power series expansion according to Eq. 4.46 in Ceperley 1995.

subroutine, public	helium_update_transition_matrix (helium)
	...

real(kind=dp) function, public	helium_spline (spl, xx)
	...

integer function, public	helium_cycle_number (helium, atom_number, permutation)
	Given the atom number and permutation state return the cycle number the atom belongs to.

pure integer function, public	helium_path_length (helium, atom_number, permutation)
	Given the atom number and permutation state return the length of the path this atom belongs to.

pure integer function, dimension(:), pointer, public	helium_cycle_of (element, permutation)
	Given an element of a permutation return the cycle it belongs to.

real(kind=dp) function, dimension(3), public	helium_total_winding_number (helium)
	Return total winding number.

real(kind=dp) function, dimension(3), public	helium_total_projected_area (helium)
	Return total projected area.

real(kind=dp) function, dimension(3), public	helium_total_moment_of_inertia (helium)
	Return total moment of inertia divided by m_He.

pure subroutine, public	helium_update_coord_system (helium, pint_env)
	Set coordinate system, e.g. for RHO calculations.

pure subroutine, public	helium_set_rdf_coord_system (helium, pint_env)
	Set coordinate system for RDF calculations.

pure real(kind=dp) function, dimension(3), public	helium_com (helium)
	Calculate center of mass.

logical function, public	helium_is_winding (helium, atmidx, pos, permutation)
	Given the atom index and permutation state returns .TRUE. if the atom belongs to a winding path, .FASLE. otherwise.

Detailed Description

Independent helium subroutines shared with other modules.

Author: Lukasz Walewski

Date: 2009-07-14

Note: Avoiding circular deps: do not USE any other helium_* modules here.

Function/Subroutine Documentation

◆ helium_pbc()

subroutine, public helium_common::helium_pbc	(	type(helium_solvent_type), intent(in)	helium,
		real(kind=dp), dimension(3), intent(inout)	r,
		logical, optional	enforce
	)

General PBC routine for helium.

Parameters

helium	...
r	...
enforce	...

Date: 2019-12-09

Author: Harald Forbert

Note: Apply periodic boundary conditions as needed; Combines several older routines into a single simpler/faster routine

Definition at line 80 of file helium_common.F.

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◆ helium_boxmean_3d()

subroutine, public helium_common::helium_boxmean_3d	(	type(helium_solvent_type), intent(in)	helium,
		real(kind=dp), dimension(3), intent(in)	a,
		real(kind=dp), dimension(3), intent(in)	b,
		real(kind=dp), dimension(3), intent(out)	c
	)

Calculate the point equidistant from two other points a and b within the helium box - 3D version.

Parameters

helium	helium environment for which
a	vectors for which to find the mean within the He box
b	vectors for which to find the mean within the He box
c	...

History: 2009-10-02 renamed, originally was helium_boxmean [lwalewski] 2009-10-02 redesigned so it is now called as a subroutine [lwalewski] 2009-10-02 redesigned so it now gets/returns a 3D vectors [lwalewski]

Author: hforbert

Definition at line 204 of file helium_common.F.

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◆ helium_calc_rho()

subroutine, public helium_common::helium_calc_rho ( type(helium_solvent_type), intent(in) helium )

Calculate helium density distribution functions and store them in heliumrho_inst.

Parameters

helium ...

Date: 2011-06-14

Author: Lukasz Walewski

Definition at line 369 of file helium_common.F.

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◆ helium_calc_rdf()

subroutine, public helium_common::helium_calc_rdf ( type(helium_solvent_type), intent(in) helium )

Calculate helium radial distribution functions wrt positions given by <centers> using the atomic weights given by <weights>.

Parameters

helium ...

Date: 2009-07-22

History: 2018-10-19 Changed to bead-wise RDFs of solute-He and He-He [cschran]

Author: Lukasz Walewski

Definition at line 629 of file helium_common.F.

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◆ helium_calc_plength()

pure subroutine, public helium_common::helium_calc_plength ( type(helium_solvent_type), intent(inout) helium )

Calculate probability distribution of the permutation lengths.

Parameters

helium ...

Date: 2010-06-07

Author: Lukasz Walewski

Note: Valid permutation path length is an integer (1, NATOMS), number of paths of a given length is calculated here and average over inner loop iterations and helium environments is done in helium_sample.

Definition at line 762 of file helium_common.F.

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◆ helium_rotate()

pure subroutine, public helium_common::helium_rotate	(	type(helium_solvent_type), intent(inout)	helium,
		integer, intent(in)	nslices
	)

Rotate helium particles in imaginary time by nslices.

Parameters

helium	...
nslices	...

Author: hforbert

Note: Positions of helium beads in heliumpos array are reorganized such that the indices are cyclically translated in a permutation-aware manner. heliumrelrot is given a new value that represents the new 'angle' of the beads. This is done modulo heliumbeads, so relrot should be always within 0 (no rotation) and heliumbeads-1 (almost full rotation). [lwalewski]

Definition at line 795 of file helium_common.F.

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◆ helium_eval_expansion()

real(kind=dp) function, public helium_common::helium_eval_expansion	(	type(helium_solvent_type), intent(inout)	helium,
		real(kind=dp), dimension(3), intent(in)	r,
		real(kind=dp), dimension(3), intent(in)	rp,
		real(kind=dp), dimension(:), intent(inout), contiguous	work,
		logical, intent(in), optional	action
	)

Calculate the pair-product action or energy by evaluating the power series expansion according to Eq. 4.46 in Ceperley 1995.

Parameters

helium	...
r	...
rp	...
work	...
action	...

Returns: ...

Author: Harald Forbert

Definition at line 831 of file helium_common.F.

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◆ helium_eval_chain()

real(kind=dp) function, public helium_common::helium_eval_chain	(	type(helium_solvent_type), intent(inout)	helium,
		real(kind=dp), dimension(3, nchain), intent(inout)	rchain,
		integer, intent(in)	nchain,
		real(kind=dp), dimension(nchain), intent(inout)	aij,
		real(kind=dp), dimension(:), intent(inout)	vcoef,
		logical, intent(in), optional	energy
	)

Calculate the pair-product action or energy by evaluating the power series expansion according to Eq. 4.46 in Ceperley 1995.

Parameters

helium	...
rchain	...
nchain	...
aij	...
vcoef	...
energy	...

Returns: ...

Author: Harald Forbert

Note: This version calculates the action/energy for a chain segment

Definition at line 935 of file helium_common.F.

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◆ helium_update_transition_matrix()

subroutine, public helium_common::helium_update_transition_matrix ( type(helium_solvent_type), intent(inout) helium )

...

Parameters

helium ...

Author: Harald Forbert

Definition at line 1057 of file helium_common.F.

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◆ helium_spline()

real(kind=dp) function, public helium_common::helium_spline	(	type(spline_data_type), intent(in)	spl,
		real(kind=dp), intent(in)	xx
	)

...

Parameters

spl	...
xx	...

Returns: ...

Author: Harald Forbert

Definition at line 1422 of file helium_common.F.

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◆ helium_cycle_number()

integer function, public helium_common::helium_cycle_number	(	type(helium_solvent_type), intent(inout)	helium,
		integer, intent(in)	atom_number,
		integer, dimension(:), pointer	permutation
	)

Given the atom number and permutation state return the cycle number the atom belongs to.

Parameters

helium	...
atom_number	...
permutation	...

Returns: ...

Date: 2009-07-21

Author: Lukasz Walewski

Note: Cycles (or paths) are numbered from 1 to <num_cycles>, where <num_cycles> is in the range of (1, <heliumatoms>). if (num_cycles == 1) then all atoms belong to one cycle if (num_cycles == heliumatoms) then there are no cycles of length greater than 1 (i.e. no atoms are connected)

Definition at line 1484 of file helium_common.F.

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◆ helium_path_length()

pure integer function, public helium_common::helium_path_length	(	type(helium_solvent_type), intent(in)	helium,
		integer, intent(in)	atom_number,
		integer, dimension(:), pointer	permutation
	)

Given the atom number and permutation state return the length of the path this atom belongs to.

Parameters

helium	...
atom_number	...
permutation	...

Returns: ...

Date: 2009-10-07

Author: Lukasz Walewski

Definition at line 1594 of file helium_common.F.

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◆ helium_cycle_of()

pure integer function, dimension(:), pointer, public helium_common::helium_cycle_of	(	integer, intent(in)	element,
		integer, dimension(:), intent(in), pointer	permutation
	)

Given an element of a permutation return the cycle it belongs to.

Parameters

element	...
permutation	...

Returns: ...

Date: 2013-12-10

Author: Lukasz Walewski

Note: This function allocates memory and returns a pointer to it, do not forget to deallocate once finished with the results.

Definition at line 1632 of file helium_common.F.

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◆ helium_total_winding_number()

real(kind=dp) function, dimension(3), public helium_common::helium_total_winding_number ( type(helium_solvent_type), intent(in) helium )

Return total winding number.

Parameters

helium ...

Returns: ...

Date: 2014-04-24

Author: Lukasz Walewski

Definition at line 1684 of file helium_common.F.

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◆ helium_total_projected_area()

real(kind=dp) function, dimension(3), public helium_common::helium_total_projected_area ( type(helium_solvent_type), intent(in) helium )

Return total projected area.

Parameters

helium ...

Returns: ...

Date: 2014-04-24

Author: Lukasz Walewski

Definition at line 1862 of file helium_common.F.

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◆ helium_total_moment_of_inertia()

real(kind=dp) function, dimension(3), public helium_common::helium_total_moment_of_inertia ( type(helium_solvent_type), intent(in) helium )

Return total moment of inertia divided by m_He.

Parameters

helium ...

Returns: ...

Date: 2014-04-24

Author: Lukasz Walewski

Definition at line 2121 of file helium_common.F.

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◆ helium_update_coord_system()

pure subroutine, public helium_common::helium_update_coord_system	(	type(helium_solvent_type), intent(inout)	helium,
		type(pint_env_type), intent(in)	pint_env
	)

Set coordinate system, e.g. for RHO calculations.

Parameters

helium	...
pint_env	...

Date: 2014-04-25

Author: Lukasz Walewski

Note: Sets the origin (center of the coordinate system) wrt which spatial distribution functions are calculated.; It can be extended later to set the axes of the coordinate system as well, e.g. for dynamic analysis with moving solute.

Definition at line 2334 of file helium_common.F.

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◆ helium_set_rdf_coord_system()

pure subroutine, public helium_common::helium_set_rdf_coord_system	(	type(helium_solvent_type), intent(inout)	helium,
		type(pint_env_type), intent(in)	pint_env
	)

Set coordinate system for RDF calculations.

Parameters

helium	...
pint_env	...

Date: 2014-04-25

History: 2018-10-19 Changed to bead-wise RDFs of solute-He and He-He [cschran]

Author: Lukasz Walewski

Note: Sets the centers wrt which radial distribution functions are calculated.

Definition at line 2362 of file helium_common.F.

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◆ helium_com()

pure real(kind=dp) function, dimension(3), public helium_common::helium_com ( type(helium_solvent_type), intent(in) helium )

Calculate center of mass.

Parameters

helium ...

Returns: ...

Date: 2014-04-09

Author: Lukasz Walewski

Definition at line 2386 of file helium_common.F.

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◆ helium_is_winding()

logical function, public helium_common::helium_is_winding	(	type(helium_solvent_type), intent(in)	helium,
		integer, intent(in)	atmidx,
		real(kind=dp), dimension(:, :, :), pointer	pos,
		integer, dimension(:), pointer	permutation
	)

Given the atom index and permutation state returns .TRUE. if the atom belongs to a winding path, .FASLE. otherwise.

Parameters

helium	...
atmidx	...
pos	...
permutation	...

Returns: ...

Date: 2010-09-21

Author: Lukasz Walewski

Note: The path winds around the periodic box if any component of its widing number vector differs from 0.

Definition at line 2495 of file helium_common.F.

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Functions/Subroutines

Detailed Description

Function/Subroutine Documentation

◆ helium_pbc()

◆ helium_boxmean_3d()

◆ helium_calc_rho()

◆ helium_calc_rdf()

◆ helium_calc_plength()

◆ helium_rotate()

◆ helium_eval_expansion()

◆ helium_eval_chain()

◆ helium_update_transition_matrix()

◆ helium_spline()

◆ helium_cycle_number()

◆ helium_path_length()

◆ helium_cycle_of()

◆ helium_total_winding_number()

◆ helium_total_projected_area()

◆ helium_total_moment_of_inertia()

◆ helium_update_coord_system()

◆ helium_set_rdf_coord_system()

◆ helium_com()

◆ helium_is_winding()