This class generates the molecular and spin orbitals, stores them and generates symblic elements from determinants. More...

Public Member Functions
procedure, public	initialize (this, nsrb, norb, symtype, nsym, positron_flag)
	Basic initialization of the data structure.
procedure, public	construct (this, num_orbital_target_sym, num_orbital_target_sym_dinf, num_orbitals, num_elec_orbitals, num_orbitals_congen)
	Define all spin-orbitals.
procedure, public	get_orbital_number (this, spin_orbital)
	Simple function to get orbital number for a specific spin orbital.
procedure, public	get_spin (this, spin_orbital)
	Simple function to get orbital number for a specific spin orbital.
procedure, public	get_gerude (this, spin_orbital)
procedure, public	get_electron_number (this, spin_orbital)
procedure, public	compute_electron_index (this, num_electrons, reference_determinants)
	Assign electrons to reference spin-orbitals.
procedure, public	check_max_mcon_in_determinants (this, n, determinants)
procedure, public	evaluate_IJKL_and_coeffs evaluate_ijkl_and_coeffs
procedure, public	get_mcon (this, spin_orbital)
procedure, public	get_minimum_mcon (this, determinants)
procedure, public	get_two_minimum_mcon (this, determinant_one, determinant_two)
procedure, public	add_positron (this, determinants, ia, ib)

Public Attributes
logical	initialized = .false.
	Whether the class has been initialized.
integer	total_num_spin_orbitals
	The total number of spin orbitals.
integer	total_num_orbitals
	The total number of molecular orbitals.
integer	symmetry_type
	Which symmetry group we are dealing with.
integer	num_symmetries
	How many symmetries we have.
integer	positron_flag
	Whether we have exotic matter.
integer	mflg = 0
integer, dimension(:), allocatable	mcorb
integer, dimension(:), allocatable	mcon
integer, dimension(:), allocatable	nsrb
	MCORB - Orbital mapping?
type(spinorbital), dimension(:), allocatable	spin_orbitals
	Our table of spin orbitals.
integer, dimension(:), allocatable	orbital_map
	Mapping of determinants to spin orbitals.

Private Member Functions
procedure, private	evaluate_case_one (this, p, r, nsfa, nsfb, mla, mlb, coeff, symbol)
procedure, private	evaluate_case_two (this, p, q, nsfa, nsfb, mla, mlb, coeff, symbol)
procedure, private	evaluate_case_three (this, p, q, nsfa, nsfb, mla, mlb, coeff, symbol)
procedure, private	evaluate_case_other (this, p, q, r, s, mla, ms, coeff, symbol)

Detailed Description

This class generates the molecular and spin orbitals, stores them and generates symblic elements from determinants.

Authors: A Al-Refaie

Date: 2017

Consists of an array of objects SpinOrbital. Provides access functions for retrieval of properties of individual orbitals.

Definition at line 69 of file Orbital_module.f90.

Member Function/Subroutine Documentation

◆ add_positron()

procedure, public Orbital_module::OrbitalTable::add_positron	(	class(orbitaltable), intent(in)	this,
		integer, dimension(4), intent(in)	determinants,
		integer, intent(in)	ia,
		integer, intent(in)	ib )

Definition at line 93 of file Orbital_module.f90.

◆ check_max_mcon_in_determinants()

procedure, public Orbital_module::OrbitalTable::check_max_mcon_in_determinants	(	class(orbitaltable), intent(inout)	this,
		integer, intent(in)	n,
		integer, dimension(:), intent(in)	determinants )

Definition at line 88 of file Orbital_module.f90.

◆ compute_electron_index()

procedure, public Orbital_module::OrbitalTable::compute_electron_index	(	class(orbitaltable), intent(inout)	this,
		integer, intent(in)	num_electrons,
		integer, dimension(num_electrons), intent(in)	reference_determinants )

Assign electrons to reference spin-orbitals.

Authors: A Al-Refaie

Date: 2017

Assign consecutive electron index to all stored spin-orbitals of the reference determinant.

Definition at line 87 of file Orbital_module.f90.

◆ construct()

procedure, public Orbital_module::OrbitalTable::construct	(	class(orbitaltable), intent(inout)	this,
		integer, dimension(this % num_symmetries), intent(in)	num_orbital_target_sym,
		integer, dimension(this % num_symmetries), intent(in)	num_orbital_target_sym_dinf,
		integer, dimension(this % num_symmetries), intent(in)	num_orbitals,
		integer, dimension(this % num_symmetries), intent(in)	num_elec_orbitals,
		integer, dimension(this % num_symmetries), intent(in)	num_orbitals_congen )

Define all spin-orbitals.

Authors: A Al-Refaie

Date: 2017

Assumes that initialize_table has been called before.

Sets all attributes of the individual spin-orbital data structures. This is actually a simple wrapper around the original SCATCI subroutines MKORBS and PMKORBS, where the construction of the spin-orbitals is carried out.

On exit from this subroutine, all spin-orbitals contained in this type have correctly defined attributes (quantum numbers).

Definition at line 82 of file Orbital_module.f90.

◆ evaluate_case_one()

procedure, private Orbital_module::OrbitalTable::evaluate_case_one	(	class(orbitaltable), intent(inout)	this,
		integer, intent(in)	p,
		integer, intent(in)	r,
		integer, intent(in)	nsfa,
		integer, intent(in)	nsfb,
		integer, intent(in)	mla,
		integer, intent(in)	mlb,
		real(wp), intent(in)	coeff,
		class(symbolicelementvector)	symbol )

private

Definition at line 94 of file Orbital_module.f90.

◆ evaluate_case_other()

procedure, private Orbital_module::OrbitalTable::evaluate_case_other	(	class(orbitaltable), intent(inout)	this,
		integer, intent(in)	p,
		integer, intent(in)	q,
		integer, intent(in)	r,
		integer, intent(in)	s,
		integer, intent(in)	mla,
		integer, intent(in)	ms,
		real(wp), intent(in)	coeff,
		class(symbolicelementvector)	symbol )

private

Definition at line 97 of file Orbital_module.f90.

◆ evaluate_case_three()

procedure, private Orbital_module::OrbitalTable::evaluate_case_three	(	class(orbitaltable), intent(inout)	this,
		integer, intent(in)	p,
		integer, intent(in)	q,
		integer, intent(in)	nsfa,
		integer, intent(in)	nsfb,
		integer, intent(in)	mla,
		integer, intent(in)	mlb,
		real(wp), intent(in)	coeff,
		class(symbolicelementvector)	symbol )

private

Definition at line 96 of file Orbital_module.f90.

◆ evaluate_case_two()

procedure, private Orbital_module::OrbitalTable::evaluate_case_two	(	class(orbitaltable), intent(inout)	this,
		integer, intent(in)	p,
		integer, intent(in)	q,
		integer, intent(in)	nsfa,
		integer, intent(in)	nsfb,
		integer, intent(in)	mla,
		integer, intent(in)	mlb,
		real(wp), intent(in)	coeff,
		class(symbolicelementvector)	symbol )

private

Definition at line 95 of file Orbital_module.f90.

◆ evaluate_IJKL_and_coeffs()

procedure, public Orbital_module::OrbitalTable::evaluate_IJKL_and_coeffs

Definition at line 89 of file Orbital_module.f90.

◆ get_electron_number()

procedure, public Orbital_module::OrbitalTable::get_electron_number	(	class(orbitaltable), intent(in)	this,
		integer, intent(in)	spin_orbital )

Definition at line 86 of file Orbital_module.f90.

◆ get_gerude()

procedure, public Orbital_module::OrbitalTable::get_gerude	(	class(orbitaltable), intent(in)	this,
		integer, intent(in)	spin_orbital )

Definition at line 85 of file Orbital_module.f90.

◆ get_mcon()

procedure, public Orbital_module::OrbitalTable::get_mcon	(	class(orbitaltable), intent(in)	this,
		integer, intent(in)	spin_orbital )

Definition at line 90 of file Orbital_module.f90.

◆ get_minimum_mcon()

procedure, public Orbital_module::OrbitalTable::get_minimum_mcon	(	class(orbitaltable), intent(in)	this,
		integer, dimension(4), intent(in)	determinants )

Definition at line 91 of file Orbital_module.f90.

◆ get_orbital_number()

procedure, public Orbital_module::OrbitalTable::get_orbital_number	(	class(orbitaltable), intent(in)	this,
		integer, intent(in)	spin_orbital )

Simple function to get orbital number for a specific spin orbital.

Definition at line 83 of file Orbital_module.f90.

◆ get_spin()

procedure, public Orbital_module::OrbitalTable::get_spin	(	class(orbitaltable), intent(in)	this,
		integer, intent(in)	spin_orbital )

Simple function to get orbital number for a specific spin orbital.

Definition at line 84 of file Orbital_module.f90.

◆ get_two_minimum_mcon()

procedure, public Orbital_module::OrbitalTable::get_two_minimum_mcon	(	class(orbitaltable), intent(in)	this,
		integer, intent(in)	determinant_one,
		integer, intent(in)	determinant_two )

Definition at line 92 of file Orbital_module.f90.

◆ initialize()

procedure, public Orbital_module::OrbitalTable::initialize	(	class(orbitaltable), intent(inout)	this,
		integer, intent(in)	nsrb,
		integer, intent(in)	norb,
		integer, intent(in)	symtype,
		integer, intent(in)	nsym,
		integer, intent(in)	positron_flag )

Basic initialization of the data structure.

Authors: A Al-Refaie

Date: 2017

Stores given arguments and allocates memory for all spin-orbitals.

Parameters

[in,out]	this	Orbital object to update.
[in]	nsrb	Number of spin-orbitals.
[in]	norb	Number of orbitals.
[in]	symtype	Symmetry type (group class). Expects named constant from consts_mpi_ci.
[in]	nsym	Number of symmetries (irreducible representations).
[in]	positron_flag	Non-zero value indicates positron.

Definition at line 81 of file Orbital_module.f90.

Member Data Documentation

◆ initialized

logical Orbital_module::OrbitalTable::initialized = .false.

Whether the class has been initialized.

Definition at line 70 of file Orbital_module.f90.

◆ mcon

integer, dimension(:), allocatable Orbital_module::OrbitalTable::mcon

Definition at line 77 of file Orbital_module.f90.

◆ mcorb

integer, dimension(:), allocatable Orbital_module::OrbitalTable::mcorb

Definition at line 77 of file Orbital_module.f90.

◆ mflg

integer Orbital_module::OrbitalTable::mflg = 0

Definition at line 76 of file Orbital_module.f90.

◆ nsrb

integer, dimension(:), allocatable Orbital_module::OrbitalTable::nsrb

MCORB - Orbital mapping?

Definition at line 77 of file Orbital_module.f90.

◆ num_symmetries

integer Orbital_module::OrbitalTable::num_symmetries

How many symmetries we have.

Definition at line 74 of file Orbital_module.f90.

◆ orbital_map

integer, dimension(:), allocatable Orbital_module::OrbitalTable::orbital_map

Mapping of determinants to spin orbitals.

Definition at line 79 of file Orbital_module.f90.

◆ positron_flag

integer Orbital_module::OrbitalTable::positron_flag

Whether we have exotic matter.

Definition at line 75 of file Orbital_module.f90.

◆ spin_orbitals

type(spinorbital), dimension(:), allocatable Orbital_module::OrbitalTable::spin_orbitals

Our table of spin orbitals.

Definition at line 78 of file Orbital_module.f90.

◆ symmetry_type

integer Orbital_module::OrbitalTable::symmetry_type

Which symmetry group we are dealing with.

Definition at line 73 of file Orbital_module.f90.

◆ total_num_orbitals

integer Orbital_module::OrbitalTable::total_num_orbitals

The total number of molecular orbitals.

Definition at line 72 of file Orbital_module.f90.

◆ total_num_spin_orbitals

integer Orbital_module::OrbitalTable::total_num_spin_orbitals

The total number of spin orbitals.

Definition at line 71 of file Orbital_module.f90.

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

/scratch.ssd/codes/ukrmol-in-git/source/mpi-ci-diag/Modules/Hamiltonian/Orbital_module.f90

Public Member Functions

Public Attributes

Private Member Functions

Detailed Description

Member Function/Subroutine Documentation

◆ add_positron()

◆ check_max_mcon_in_determinants()

◆ compute_electron_index()

◆ construct()

◆ evaluate_case_one()

◆ evaluate_case_other()

◆ evaluate_case_three()

◆ evaluate_case_two()

◆ evaluate_IJKL_and_coeffs()

◆ get_electron_number()

◆ get_gerude()

◆ get_mcon()

◆ get_minimum_mcon()

◆ get_orbital_number()

◆ get_spin()

◆ get_two_minimum_mcon()

◆ initialize()

Member Data Documentation

◆ initialized

◆ mcon

◆ mcorb

◆ mflg

◆ nsrb

◆ num_symmetries

◆ orbital_map

◆ positron_flag

◆ spin_orbitals

◆ symmetry_type

◆ total_num_orbitals

◆ total_num_spin_orbitals