Orbital_module.f90 File Reference

Go to the source code of this file.

Data Types
type	Orbital_module::SpinOrbital
	This type holds a single spin orbital. More...
type	Orbital_module::OrbitalTable
	This class generates the molecular and spin orbitals, stores them and generates symblic elements from determinants. More...

Modules
module	Orbital_module
	Target CI Hamiltonian module.

Functions/Subroutines
subroutine	Orbital_module::initialize_table (this, nsrb, norb, symtype, nsym, positron_flag)
	Basic initialization of the data structure.
subroutine	Orbital_module::construct_table (this, num_orbital_target_sym, num_orbital_target_sym_dinf, num_orbitals, num_elec_orbitals, num_orbitals_congen)
	Define all spin-orbitals.
subroutine	Orbital_module::compute_electron_index (this, num_electrons, reference_determinants)
	Assign electrons to reference spin-orbitals.
integer function	Orbital_module::check_max_mcon_in_determinants (this, n, determinants)
subroutine	Orbital_module::evaluate_IJKL_and_coeffs (this, dtrs, coeff, symmetry_type, symbol, flag)
	This compares the determinants and generates the proper coefficents and ijklm values needed for the symbols.
subroutine	Orbital_module::evaluate_case_one (this, p, r, nsfa, nsfb, mla, mlb, coeff, symbol)
subroutine	Orbital_module::evaluate_case_two (this, p, q, nsfa, nsfb, mla, mlb, coeff, symbol)
subroutine	Orbital_module::evaluate_case_three (this, p, q, nsfa, nsfb, mla, mlb, coeff, symbol)
subroutine	Orbital_module::evaluate_case_other (this, p, q, r, s, mla, ms, coeff, symbol)
integer function	Orbital_module::get_orbital_number (this, spin_orbital)
	Simple function to get orbital number for a specific spin orbital.
integer function	Orbital_module::get_spin (this, spin_orbital)
	Simple function to get orbital number for a specific spin orbital.
integer function	Orbital_module::get_gerude (this, spin_orbital)
integer function	Orbital_module::get_electron_number (this, spin_orbital)
integer function	Orbital_module::get_minimum_mcon (this, determinants)
integer function	Orbital_module::get_mcon (this, spin_orbital)
integer function	Orbital_module::get_two_minimum_mcon (this, determinant_one, determinant_two)
integer function	Orbital_module::add_positron (this, determinants, ia, ib)