electronic_groups.f90 File Reference

Data Types
type	electronic_groups::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...
type	electronic_groups::electronic_group
type	electronic_groups::electronic_group_ptr
type	electronic_groups::electronic_group_array

Modules
module	electronic_groups

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

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