particles Module Reference

Data Types
type	interatomicdistance
type	particle
type	particle_ptr
type	particlearray

Functions/Subroutines
subroutine	writesomepropertytoparticle (someParticle, someName, someModus, someValue, pDeallocator)
subroutine	getpropertybykeyword (someParticle, propertyName, prop)
	Returns the attribute of the atom with the matching property name. More...
class(*) function, pointer	getpropertybykeyword_fn (someParticle, propertyName)
	Same as above, but can be used as a function. More...
subroutine	removepropertybykeyword (someParticle, propertyName)
	Deallocates a property in the attribute list if it exists. If it doesn't, does nothing. More...
subroutine	purgepropertybykeyword (someParticle, propertyName)
	Deallocates a property in the attribute list if it exists. If it doesn't, does nothing. More...
type(particle) function, pointer	getparticlefromsystem (system, particleID)
type(node) function, pointer	getparticlesystem (someParticle)
real function, pointer	getmadelungpotential (someParticle)
type(particle) function, pointer	getparticlepreimage (someParticle)
	Wrapper to get the preimage of a symmetric particle. More...
type(list) function, pointer	getparticleimages (someParticle)
type(point) function, pointer	getparticlepoint (someParticle)
integer function, pointer	getatomicnumber (someParticle)
integer function, pointer	getnumberofatoms (someParticle)
integer function, pointer	getnumberofelectrons (someParticle)
real function, pointer	getweight (someParticle)
real function, pointer	getcorecharge (someParticle)
real function, pointer	getelectronaffinity (someParticle)
real function, pointer	getpotentialofionization (someParticle)
type(chargedistribution) function, pointer	getchargeparameters (someParticle)
type(lennardjonesparameters) function, pointer	getlennardjonesparameters (someParticle)
real function	getatomicmass (p)
subroutine	particlelisttoarrayptr (particle_list, particle_array)
subroutine	particlelisttoarray (particle_list, particle_array)
subroutine	particlearrayptrtolist (particle_array, particle_list)
subroutine	particlearraytolist (particle_array, particle_list)
real function	distancebetweenparticles (particle1, particle2)
	Returns the distance between particles 1 ans 2. More...
real function	anglebetweenthreeparticles (particle1, particle2, particle3)
	Returns the angle created by particles 123. More...
subroutine	geteuleranglesforrotationconnectedwithlocalframe (atom1, atom2, alpha, beta, gamma)
	Returns Euler angles (ZYZ) which rotate a Z unit vector to align with bond atom1 -> atom2. More...
subroutine	getcayleykleinforrotationconnectedtolocalframe (atom1, atom2, ck_a, ck_b)
subroutine	geteuleranglesforrotationconnectedwithparticle (someParticle, alpha, beta, gamma)
subroutine	getcayleykleinforrotationconnectedwithparticle (someParticle, a, b)
logical function	isatom (CurrentParticle)
logical function	isconditionsatisfiedforparticle (CurrentParticle)
logical function	iscondition_0_satisfiedforparticle (CurrentParticle)
logical function	iscondition_1_satisfiedforparticle (CurrentParticle, a)
logical function	issomethingtrueaboutparticle (CurrentParticle, pSomething)
subroutine	dosomethingtoparticle (CurrentParticle)
subroutine	sumparticlepropertyrecursively (someParticle, summ)
subroutine	sumparticleproperty (someParticle, summ)
subroutine	getatomarrayptr (tree, atomArray)
	Returns a particle_ptr array of all atoms in the given tree. More...
subroutine	getatomarray (tree, atomArray)
	Returns a particleArray variable containing all atoms in the given tree. More...
subroutine	getatomlist (tree, atomList)
	Returns a list of all atoms in the given tree. More...
subroutine	getatomlist_node (tree, arg)
type(particle) function, pointer	particle_from_polymorphic (x)
	Converts a polymorphic pointer to a particle pointer if possible, else returns a null-pointer. More...
type(particle_ptr) function, pointer	particle_ptr_from_polymorphic (x)
	Converts a polymorphic pointer to a particle pointer if possible, else returns a null-pointer. More...
subroutine	searchatoms (someParticle, atoms)
subroutine	getatoms (someParticle, atoms)
subroutine	searchdatoms (someParticle, atoms)
subroutine	getdatom (someParticle, atoms)
subroutine	searchfatoms (someParticle, atoms)
subroutine	getfatom (someParticle, atoms)
subroutine	getinteratomicdistances (molecule, interatomicDistances)
subroutine	searchbondingatoms (atoms, interatomicDistances, bondingAtoms)
real function, dimension(3)	get_connecting_vector_coeffs (atom1, atom2)
real function, dimension(3)	get_connecting_unitvector_coeffs (atom1, atom2)
type(vector) function, pointer	getunitvectorofbondconnectingatoms (atom1, atom2)
subroutine	typicalbondlenghts (n, k, BondLenght)
subroutine	sum2particlespropertyrecursively (someParticle1, someParticle2, summ)
subroutine	sum2particlesproperty (someParticle1, someParticle2, summ)
type(unitcell) function, pointer	getunitcell (system)
	Return pointer to unit cell of a crystal. More...
subroutine	writegeometry_poscar (system)
subroutine	deallocate_particle (pParticle)
	Deallocates all fields of the given particle to prevent memory leaks. More...
subroutine	deallocate_particlearray (pParticleArray)
	Deallocates a particleArray. More...
subroutine	deallocate_interatomicdistance (pInteratomicDistance)
	Dealloctaes a variable of type :: interatomicDistance. Does not deallocate the particles it points to. More...

Variables
real, parameter, public	distance_cc = 1.8
real, parameter, public	distance_nn = 0.0
real, parameter, public	distance_oo = 0.0
real, parameter, public	distance_ch = 1.094
real, parameter, public	distance_nh = 0.0
real, parameter, public	distance_oh = 0.0
real, parameter, public	distance_cn = 1.474
real, parameter, public	distance_co = 1.425
real, parameter, public	distance_no = 0.0
real, parameter, public	angle_hch = 109.47*Pi/180
real, parameter, public	angle_ccc = 109.47*Pi/180

Function/Subroutine Documentation

anglebetweenthreeparticles()

real function particles::anglebetweenthreeparticles	(	type(particle), intent(inout)	particle1,
		type(particle), intent(inout)	particle2,
		type(particle), intent(inout)	particle3
	)

Returns the angle created by particles 123.

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deallocate_interatomicdistance()

subroutine particles::deallocate_interatomicdistance

(

class(*), intent(inout), pointer

pInteratomicDistance

)

Dealloctaes a variable of type :: interatomicDistance. Does not deallocate the particles it points to.

deallocate_particle()

subroutine particles::deallocate_particle

(

class(*), intent(inout), pointer

pParticle

)

Deallocates all fields of the given particle to prevent memory leaks.

deallocate_particlearray()

subroutine particles::deallocate_particlearray

(

class(*), intent(inout), pointer

pParticleArray

)

Deallocates a particleArray.

distancebetweenparticles()

real function particles::distancebetweenparticles	(	type(particle), intent(inout)	particle1,
		type(particle), intent(inout)	particle2
	)

Returns the distance between particles 1 ans 2.

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dosomethingtoparticle()

subroutine particles::dosomethingtoparticle

(

type(particle), intent(in)

CurrentParticle

)

get_connecting_unitvector_coeffs()

real function, dimension(3) particles::get_connecting_unitvector_coeffs	(	type(particle), intent(in)	atom1,
		type(particle), intent(in)	atom2
	)

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get_connecting_vector_coeffs()

real function, dimension(3) particles::get_connecting_vector_coeffs	(	type(particle), intent(in)	atom1,
		type(particle), intent(in)	atom2
	)

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getatomarray()

subroutine particles::getatomarray	(	type(node), intent(inout)	tree,
		type(particlearray), intent(out)	atomArray
	)

Returns a particleArray variable containing all atoms in the given tree.

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getatomarrayptr()

subroutine particles::getatomarrayptr	(	type(node), intent(inout)	tree,
		type(particle_ptr), dimension(:), intent(out), allocatable	atomArray
	)

Returns a particle_ptr array of all atoms in the given tree.

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getatomicmass()

real function particles::getatomicmass

(

type(particle), intent(in)

p

)

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getatomicnumber()

integer function, pointer particles::getatomicnumber

(

type(particle)

someParticle

)

getatomlist()

subroutine particles::getatomlist	(	type(node), intent(inout)	tree,
		type(list), intent(out), target	atomList
	)

Returns a list of all atoms in the given tree.

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getatomlist_node()

subroutine particles::getatomlist_node	(	type(node), intent(inout)	tree,
		class(*), intent(inout), pointer	arg
	)

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getatoms()

subroutine particles::getatoms	(	type(node), intent(inout)	someParticle,
		class(*), intent(inout), pointer	atoms
	)

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getcayleykleinforrotationconnectedtolocalframe()

subroutine particles::getcayleykleinforrotationconnectedtolocalframe	(	type(particle), intent(in)	atom1,
		type(particle), intent(in)	atom2,
		complex, intent(out)	ck_a,
		complex, intent(out)	ck_b
	)

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getcayleykleinforrotationconnectedwithparticle()

subroutine particles::getcayleykleinforrotationconnectedwithparticle	(	type(particle), intent(inout)	someParticle,
		complex, intent(out)	a,
		complex, intent(out)	b
	)

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getchargeparameters()

type(chargedistribution) function, pointer particles::getchargeparameters

(

type(particle)

someParticle

)

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getcorecharge()

real function, pointer particles::getcorecharge

(

type(particle)

someParticle

)

getdatom()

subroutine particles::getdatom	(	type(node), intent(inout)	someParticle,
		class(*), intent(inout), pointer	atoms
	)

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getelectronaffinity()

real function, pointer particles::getelectronaffinity

(

type(particle)

someParticle

)

geteuleranglesforrotationconnectedwithlocalframe()

subroutine particles::geteuleranglesforrotationconnectedwithlocalframe	(	type(particle), intent(in)	atom1,
		type(particle), intent(in)	atom2,
		real, intent(out)	alpha,
		real, intent(out)	beta,
		real, intent(out)	gamma
	)

Returns Euler angles (ZYZ) which rotate a Z unit vector to align with bond atom1 -> atom2.

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geteuleranglesforrotationconnectedwithparticle()

subroutine particles::geteuleranglesforrotationconnectedwithparticle	(	type(particle), intent(inout)	someParticle,
		real, intent(out)	alpha,
		real, intent(out)	beta,
		real, intent(out)	gamma
	)

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getfatom()

subroutine particles::getfatom	(	type(node), intent(inout)	someParticle,
		class(*), intent(inout), pointer	atoms
	)

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getinteratomicdistances()

subroutine particles::getinteratomicdistances	(	type(node), intent(inout)	molecule,
		type(interatomicdistance), dimension(:), intent(out), allocatable	interatomicDistances
	)

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getlennardjonesparameters()

type(lennardjonesparameters) function, pointer particles::getlennardjonesparameters

(

type(particle)

someParticle

)

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getmadelungpotential()

real function, pointer particles::getmadelungpotential

(

type(particle)

someParticle

)

getnumberofatoms()

integer function, pointer particles::getnumberofatoms

(

type(particle)

someParticle

)

getnumberofelectrons()

integer function, pointer particles::getnumberofelectrons

(

type(particle)

someParticle

)

getparticlefromsystem()

type(particle) function, pointer particles::getparticlefromsystem	(	type(node), intent(inout)	system,
		character(len=*), intent(in)	particleID
	)

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getparticleimages()

type(list) function, pointer particles::getparticleimages

(

type(particle)

someParticle

)

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getparticlepoint()

type(point) function, pointer particles::getparticlepoint

(

type(particle)

someParticle

)

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getparticlepreimage()

type(particle) function, pointer particles::getparticlepreimage

(

type(particle)

someParticle

)

Wrapper to get the preimage of a symmetric particle.

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getparticlesystem()

type(node) function, pointer particles::getparticlesystem

(

type(particle)

someParticle

)

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getpotentialofionization()

real function, pointer particles::getpotentialofionization

(

type(particle)

someParticle

)

getpropertybykeyword()

subroutine particles::getpropertybykeyword	(	type(particle), intent(in)	someParticle,
		character(len=*), intent(in)	propertyName,
		class(*), intent(inout), pointer	prop
	)

Returns the attribute of the atom with the matching property name.

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getpropertybykeyword_fn()

class(*) function, pointer particles::getpropertybykeyword_fn	(	class(particle), intent(in)	someParticle,
		character(len=*), intent(in)	propertyName
	)

Same as above, but can be used as a function.

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getunitcell()

type(unitcell) function, pointer particles::getunitcell

(

type(node), intent(in)

system

)

Return pointer to unit cell of a crystal.

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getunitvectorofbondconnectingatoms()

type(vector) function, pointer particles::getunitvectorofbondconnectingatoms	(	type(particle)	atom1,
		type(particle)	atom2
	)

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getweight()

real function, pointer particles::getweight

(

type(particle)

someParticle

)

isatom()

logical function particles::isatom

(

type(particle), intent(in)

CurrentParticle

)

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iscondition_0_satisfiedforparticle()

logical function particles::iscondition_0_satisfiedforparticle

(

type(particle), intent(in)

CurrentParticle

)

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iscondition_1_satisfiedforparticle()

logical function particles::iscondition_1_satisfiedforparticle	(	type(particle), intent(in)	CurrentParticle,
		class(*), intent(in)	a
	)

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isconditionsatisfiedforparticle()

logical function particles::isconditionsatisfiedforparticle

(

type(particle), intent(in)

CurrentParticle

)

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issomethingtrueaboutparticle()

logical function particles::issomethingtrueaboutparticle	(	type(particle), intent(in)	CurrentParticle,
		procedure(dosomethingtoparticle), intent(in), pointer	pSomething
	)

particle_from_polymorphic()

type(particle) function, pointer particles::particle_from_polymorphic

(

class(*), intent(in), pointer

x

)

Converts a polymorphic pointer to a particle pointer if possible, else returns a null-pointer.

particle_ptr_from_polymorphic()

type(particle_ptr) function, pointer particles::particle_ptr_from_polymorphic

(

class(*), intent(in), pointer

x

)

Converts a polymorphic pointer to a particle pointer if possible, else returns a null-pointer.

particlearrayptrtolist()

subroutine particles::particlearrayptrtolist	(	type(particle_ptr), dimension(:), intent(in)	particle_array,
		type(list), intent(out)	particle_list
	)

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particlearraytolist()

subroutine particles::particlearraytolist	(	type(particlearray), intent(in)	particle_array,
		type(list), intent(out)	particle_list
	)

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particlelisttoarray()

subroutine particles::particlelisttoarray	(	type(list), intent(inout)	particle_list,
		type(particlearray), intent(out)	particle_array
	)

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particlelisttoarrayptr()

subroutine particles::particlelisttoarrayptr	(	type(list), intent(inout)	particle_list,
		type(particle_ptr), dimension(:), intent(out), allocatable	particle_array
	)

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purgepropertybykeyword()

subroutine particles::purgepropertybykeyword	(	class(particle), intent(in)	someParticle,
		character(len=*), intent(in)	propertyName
	)

Deallocates a property in the attribute list if it exists. If it doesn't, does nothing.

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removepropertybykeyword()

subroutine particles::removepropertybykeyword	(	class(particle), intent(in)	someParticle,
		character(len=*), intent(in)	propertyName
	)

Deallocates a property in the attribute list if it exists. If it doesn't, does nothing.

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searchatoms()

subroutine particles::searchatoms	(	type(node), intent(inout)	someParticle,
		class(*), intent(inout), pointer	atoms
	)

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searchbondingatoms()

subroutine particles::searchbondingatoms	(	type(particlearray), intent(in)	atoms,
		type(interatomicdistance), dimension(:), intent(in)	interatomicDistances,
		type(particle_ptr), dimension(:,:), intent(out), allocatable	bondingAtoms
	)

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searchdatoms()

subroutine particles::searchdatoms	(	type(node), intent(inout)	someParticle,
		class(*), intent(inout), pointer	atoms
	)

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searchfatoms()

subroutine particles::searchfatoms	(	type(node), intent(inout)	someParticle,
		class(*), intent(inout), pointer	atoms
	)

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sum2particlesproperty()

subroutine particles::sum2particlesproperty	(	type(node), intent(inout)	someParticle1,
		type(node), intent(inout)	someParticle2,
		class(*), intent(inout), pointer	summ
	)

sum2particlespropertyrecursively()

subroutine particles::sum2particlespropertyrecursively	(	type(node), intent(inout)	someParticle1,
		type(node), intent(inout)	someParticle2,
		class(*), intent(inout), pointer	summ
	)

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sumparticleproperty()

subroutine particles::sumparticleproperty	(	type(node), intent(inout)	someParticle,
		class(*), intent(inout), pointer	summ
	)

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sumparticlepropertyrecursively()

subroutine particles::sumparticlepropertyrecursively	(	type(node), intent(inout)	someParticle,
		class(*), intent(inout), pointer	summ
	)

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typicalbondlenghts()

subroutine particles::typicalbondlenghts	(	integer, intent(in)	n,
		integer, intent(in)	k,
		real, intent(out)	BondLenght
	)

writegeometry_poscar()

subroutine particles::writegeometry_poscar

(

type(node), intent(inout)

system

)

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writesomepropertytoparticle()

subroutine particles::writesomepropertytoparticle	(	class(particle), intent(inout)	someParticle,
		character(len=*), intent(in)	someName,
		character(1), intent(in)	someModus,
		class(*), intent(in), pointer	someValue,
		procedure(deallocatorprocedure), intent(in), optional, pointer	pDeallocator
	)

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Variable Documentation

angle_ccc

real, parameter, public particles::angle_ccc = 109.47*Pi/180

angle_hch

real, parameter, public particles::angle_hch = 109.47*Pi/180

distance_cc

real, parameter, public particles::distance_cc = 1.8

distance_ch

real, parameter, public particles::distance_ch = 1.094

distance_cn

real, parameter, public particles::distance_cn = 1.474

distance_co

real, parameter, public particles::distance_co = 1.425

distance_nh

real, parameter, public particles::distance_nh = 0.0

distance_nn

real, parameter, public particles::distance_nn = 0.0

distance_no

real, parameter, public particles::distance_no = 0.0

distance_oh

real, parameter, public particles::distance_oh = 0.0

distance_oo

real, parameter, public particles::distance_oo = 0.0