electronic_groups Module Reference

Data Types
type	electronic_group
type	electronic_group_array
type	electronic_group_ptr
type	slg_angle_representation
	Angle representation of the SLG amplitudes u^2 + v^2 + 2*w^2 = 1, where u and v are amplitudes on the right and left atom, respectively. u = cos(theta) * cos(phi), v = cos(theta) * sin(phi), w = z / sqrt(2) = sin(theta) / sqrt(2). More...

Functions/Subroutines
subroutine	calculatedensitymatrix (group)
real function	getelectronicdensityonorbital (group, someOrbital)
real function	getelectronicdensitybetweentwoorbitals (group, someOrbital1, someOrbital2)
real function	getelectronicdensityonatom (group, atom)
subroutine	init_1e_density (elec_group)
subroutine	init_1e_densitywptr (elec_group)
subroutine	init_1e_densitywptr_from_preimage (im_group, pim_group)
subroutine	init_slg_angles (elec_group)
subroutine	update_1e_densitywptr_from_slg (elec_group)
subroutine	calculateatomiccharges (group)
subroutine	makeelectronicgroup (num, spin, orbitalMoment, Moment, someBasis, someAtoms, arrayBasis, arrayAtoms, someCoefficients, hamiltonian, newGroup)
subroutine	getelectronicgrouparray (tree, groupArray)
subroutine	grouplisttoarrayptr (group_list, group_array)
subroutine	grouplisttoarray (group_list, group_array)
subroutine	grouparrayptrtolist (group_array, group_list)
	Converts array of type electronic_group_ptr to list. More...
subroutine	grouparraytolist (group_array, group_list)
	Converts array of type electronic_group_ptr to list. More...
subroutine	getelectronicgrouplist (tree, groupList)
subroutine	getelectronicgrouplist_node (tree, arg)
type(electronic_group) function, pointer	group_from_polymorphic (x)
	Converts a polymorphic pointer to an electronic group pointer if possible, else returns a null-pointer. More...
subroutine	searchatomsbybasis (someGroup)
subroutine	putbasisfromlisttoarray (someGroup)
subroutine	putbasisfromarraytolist (someGroup)
subroutine	putatomsfromlisttoarray (someGroup)
subroutine	putatomsfromarraytolist (someGroup)
type(electronic_group) function, pointer	getorbitalparentelectronicgroup (orb)
type(list) function, pointer	getatomelectronicgroups (pAtom)
subroutine	deallocate_electronicgroup (pGroup)
	Deallocates an electronic group. More...

Variables
integer, parameter, public	electronic_group_type_slg = 0
integer, parameter, public	electronic_group_type_scf = 1

Function/Subroutine Documentation

calculateatomiccharges()

subroutine electronic_groups::calculateatomiccharges

(

type(electronic_group), intent(inout)

group

)

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calculatedensitymatrix()

subroutine electronic_groups::calculatedensitymatrix

(

type(electronic_group), intent(inout)

group

)

deallocate_electronicgroup()

subroutine electronic_groups::deallocate_electronicgroup

(

class(*), intent(inout), pointer

pGroup

)

Deallocates an electronic group.

Attention

DR 14.10.2021 Don't know what molecularOrbitals are used for. For now, decided to not deallocate them.

getatomelectronicgroups()

type(list) function, pointer electronic_groups::getatomelectronicgroups

(

type(particle), pointer

pAtom

)

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getelectronicdensitybetweentwoorbitals()

real function electronic_groups::getelectronicdensitybetweentwoorbitals	(	type(electronic_group), intent(inout)	group,
		type(orbital), intent(in)	someOrbital1,
		type(orbital), intent(in)	someOrbital2
	)

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getelectronicdensityonatom()

real function electronic_groups::getelectronicdensityonatom	(	type(electronic_group), intent(inout)	group,
		type(particle), intent(in)	atom
	)

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getelectronicdensityonorbital()

real function electronic_groups::getelectronicdensityonorbital	(	type(electronic_group), intent(inout)	group,
		type(orbital), intent(in)	someOrbital
	)

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getelectronicgrouparray()

subroutine electronic_groups::getelectronicgrouparray	(	type(node), intent(inout)	tree,
		type(electronic_group_array), intent(out)	groupArray
	)

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getelectronicgrouplist()

subroutine electronic_groups::getelectronicgrouplist	(	type(node), intent(inout)	tree,
		type(list), intent(out), target	groupList
	)

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getelectronicgrouplist_node()

subroutine electronic_groups::getelectronicgrouplist_node	(	type(node), intent(inout)	tree,
		class(*), intent(inout), pointer	arg
	)

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getorbitalparentelectronicgroup()

type(electronic_group) function, pointer electronic_groups::getorbitalparentelectronicgroup

(

type(orbital), intent(in)

orb

)

group_from_polymorphic()

type(electronic_group) function, pointer electronic_groups::group_from_polymorphic

(

class(*), intent(in), pointer

x

)

Converts a polymorphic pointer to an electronic group pointer if possible, else returns a null-pointer.

grouparrayptrtolist()

subroutine electronic_groups::grouparrayptrtolist	(	type(electronic_group_ptr), dimension(:), intent(in)	group_array,
		type(list), intent(out)	group_list
	)

Converts array of type electronic_group_ptr to list.

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grouparraytolist()

subroutine electronic_groups::grouparraytolist	(	type(electronic_group_array), intent(in)	group_array,
		type(list), intent(out)	group_list
	)

Converts array of type electronic_group_ptr to list.

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grouplisttoarray()

subroutine electronic_groups::grouplisttoarray	(	type(list), intent(inout)	group_list,
		type(electronic_group_array), intent(out)	group_array
	)

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grouplisttoarrayptr()

subroutine electronic_groups::grouplisttoarrayptr	(	type(list), intent(inout)	group_list,
		type(electronic_group_ptr), dimension(:), intent(out), allocatable	group_array
	)

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init_1e_density()

subroutine electronic_groups::init_1e_density

(

type(electronic_group), intent(inout), target

elec_group

)

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init_1e_densitywptr()

subroutine electronic_groups::init_1e_densitywptr

(

type(electronic_group), intent(inout)

elec_group

)

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init_1e_densitywptr_from_preimage()

subroutine electronic_groups::init_1e_densitywptr_from_preimage	(	type(electronic_group), intent(inout)	im_group,
		type(electronic_group), intent(in)	pim_group
	)

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init_slg_angles()

subroutine electronic_groups::init_slg_angles

(

type(electronic_group), intent(inout), target

elec_group

)

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makeelectronicgroup()

subroutine electronic_groups::makeelectronicgroup	(	integer, intent(in), optional, pointer	num,
		integer, intent(in), optional, pointer	spin,
		integer, intent(in), optional, pointer	orbitalMoment,
		integer, intent(in), optional, pointer	Moment,
		type(list), intent(in), optional, pointer	someBasis,
		type(list), intent(in), optional, pointer	someAtoms,
		type (orbitalbasis), intent(in), optional, pointer	arrayBasis,
		type(particlearray), intent(in), optional, pointer	arrayAtoms,
		real, dimension (:), intent(in), optional, allocatable	someCoefficients,
		real, dimension (:,:), intent(in), optional, allocatable	hamiltonian,
		type(electronic_group), intent(out)	newGroup
	)

putatomsfromarraytolist()

subroutine electronic_groups::putatomsfromarraytolist

(

type(electronic_group), intent(inout)

someGroup

)

putatomsfromlisttoarray()

subroutine electronic_groups::putatomsfromlisttoarray

(

type(electronic_group), intent(inout)

someGroup

)

putbasisfromarraytolist()

subroutine electronic_groups::putbasisfromarraytolist

(

type(electronic_group), intent(inout)

someGroup

)

putbasisfromlisttoarray()

subroutine electronic_groups::putbasisfromlisttoarray

(

type(electronic_group), intent(inout)

someGroup

)

searchatomsbybasis()

subroutine electronic_groups::searchatomsbybasis

(

type(electronic_group), intent(inout)

someGroup

)

update_1e_densitywptr_from_slg()

subroutine electronic_groups::update_1e_densitywptr_from_slg

(

type(electronic_group), intent(inout)

elec_group

)

Variable Documentation

electronic_group_type_scf

integer, parameter, public electronic_groups::electronic_group_type_scf = 1

electronic_group_type_slg

integer, parameter, public electronic_groups::electronic_group_type_slg = 0