Public Attributes
integer, pointer	numberofelectrons => NULL()

integer, pointer	totalspin => NULL()

integer, pointer	multiplicity => NULL()

integer, pointer	totalorbitalmoment => NULL()

integer, pointer	totalmoment => NULL()

type(list), pointer	basis => NULL()

type(list), pointer	atoms => NULL()

type(orbitalbasis), pointer	molecularorbitals => NULL()

type(orbitalbasis), pointer	basisarray => NULL()

type(particlearray), pointer	atomsarray => NULL()

type(configuration), dimension(:), allocatable	configurations

real, dimension(:), allocatable	expansioncoefficients

type(oneelectronicelement), dimension(:,:), allocatable	oneelectronicdensity

type(twoelectronicelement), dimension(:,:,:,:), allocatable	twoelectronicdensity

type(oneelectronicelement_w_ptr), dimension(:,:), allocatable	oneelectronicdensitywptr

type(slg_angle_representation), allocatable	slg_angles

real, dimension(:,:), allocatable	hamiltonian

real, dimension(:,:), allocatable	fockian

integer	type

character(len=:), allocatable	id

Detailed Description

Note: It's comfortable to use lists for working with orbitals and bases, but for calculations we use the orbital basis as an array. So we introduce two possibilities to write orbital basis: as a list and as array. In this module we have functions for conversion from one reperesentation into another. If we don't need a representation we can just nullify the appropriate pointer.

Member Data Documentation

◆ atoms

type(list), pointer electronic_groups::electronic_group::atoms => NULL()

◆ atomsarray

type(particlearray), pointer electronic_groups::electronic_group::atomsarray => NULL()

◆ basis

type(list), pointer electronic_groups::electronic_group::basis => NULL()

◆ basisarray

type(orbitalbasis), pointer electronic_groups::electronic_group::basisarray => NULL()

◆ configurations

type(configuration), dimension(:), allocatable electronic_groups::electronic_group::configurations

◆ expansioncoefficients

real, dimension (:), allocatable electronic_groups::electronic_group::expansioncoefficients

◆ fockian

real, dimension(:,:), allocatable electronic_groups::electronic_group::fockian

◆ hamiltonian

real, dimension(:,:), allocatable electronic_groups::electronic_group::hamiltonian

◆ id

character(len=:), allocatable electronic_groups::electronic_group::id

◆ molecularorbitals

type (orbitalbasis), pointer electronic_groups::electronic_group::molecularorbitals => NULL()

◆ multiplicity

integer, pointer electronic_groups::electronic_group::multiplicity => NULL()

◆ numberofelectrons

integer, pointer electronic_groups::electronic_group::numberofelectrons => NULL()

◆ oneelectronicdensity

type(oneelectronicelement), dimension(:,:), allocatable electronic_groups::electronic_group::oneelectronicdensity

◆ oneelectronicdensitywptr

type(oneelectronicelement_w_ptr), dimension(:,:), allocatable electronic_groups::electronic_group::oneelectronicdensitywptr

◆ slg_angles

type(slg_angle_representation), allocatable electronic_groups::electronic_group::slg_angles

◆ totalmoment

integer, pointer electronic_groups::electronic_group::totalmoment => NULL()

◆ totalorbitalmoment

integer, pointer electronic_groups::electronic_group::totalorbitalmoment => NULL()

Todo:: Phase out totalSpin. when it is used nowhere, delete the totalSpin field

◆ totalspin

integer, pointer electronic_groups::electronic_group::totalspin => NULL()

Todo:: DR 30.09.2021 In every mention of totalSpin change it to Multiplicity = totalSpin+1 and make sure they are different by 1 everywhere in the code.

◆ twoelectronicdensity

type(twoelectronicelement), dimension(:,:,:,:), allocatable electronic_groups::electronic_group::twoelectronicdensity

◆ type

integer electronic_groups::electronic_group::type

The documentation for this type was generated from the following file:

electronic_groups.f90

Public Attributes