This class generates the molecular and spin orbitals, stores them and generates symblic elements from determinants. More...
Public Member Functions | |
| procedure, public | initialize => initialize_table |
| procedure, public | construct => construct_table |
| procedure, public | get_orbital_number |
| procedure, public | get_spin |
| procedure, public | get_gerude |
| procedure, public | get_electron_number |
| procedure, public | compute_electron_index |
| procedure, public | check_max_mcon_in_determinants |
| procedure, public | evaluate_ijkl_and_coeffs |
| procedure, public | get_mcon |
| procedure, public | get_minimum_mcon |
| procedure, public | get_two_minimum_mcon |
| procedure, public | add_positron |
Private Member Functions | |
| procedure, private | evaluate_case_one |
| procedure, private | evaluate_case_two |
| procedure, private | evaluate_case_three |
| procedure, private | evaluate_case_other |
Private Attributes | |
| logical | initialized = .false. |
| Whether the class has been initialized. More... | |
| integer | total_num_spin_orbitals |
| The total number of spin orbitals. More... | |
| integer | total_num_orbitals |
| The total number of molecular orbitals. More... | |
| integer | symmetry_type |
| Which symmetry group we are dealing with. More... | |
| integer | num_symmetries |
| How many symmetries we have. More... | |
| integer | positron_flag |
| Whether we have exotic matter. More... | |
| integer | mflg = 0 |
| integer, dimension(:), allocatable | mcorb |
| integer, dimension(:), allocatable | mcon |
| integer, dimension(:), allocatable | nsrb |
| MCORB - Orbital mapping? More... | |
| type(spinorbital), dimension(:), allocatable | spin_orbitals |
| Our table of spin orbitals. More... | |
| integer, dimension(:), allocatable | orbital_map |
| Mapping of determinants to spin orbitals. More... | |
Detailed Description
This class generates the molecular and spin orbitals, stores them and generates symblic elements from determinants.
- 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 |
Definition at line 93 of file Orbital_module.f90.
◆ check_max_mcon_in_determinants()
| procedure, public orbital_module::orbitaltable::check_max_mcon_in_determinants |
Definition at line 88 of file Orbital_module.f90.
◆ compute_electron_index()
| procedure, public orbital_module::orbitaltable::compute_electron_index |
Definition at line 87 of file Orbital_module.f90.
◆ construct()
| procedure, public orbital_module::orbitaltable::construct |
Definition at line 82 of file Orbital_module.f90.
◆ evaluate_case_one()
|
private |
Definition at line 94 of file Orbital_module.f90.
◆ evaluate_case_other()
|
private |
Definition at line 97 of file Orbital_module.f90.
◆ evaluate_case_three()
|
private |
Definition at line 96 of file Orbital_module.f90.
◆ evaluate_case_two()
|
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 |
Definition at line 86 of file Orbital_module.f90.
◆ get_gerude()
| procedure, public orbital_module::orbitaltable::get_gerude |
Definition at line 85 of file Orbital_module.f90.
◆ get_mcon()
| procedure, public orbital_module::orbitaltable::get_mcon |
Definition at line 90 of file Orbital_module.f90.
◆ get_minimum_mcon()
| procedure, public orbital_module::orbitaltable::get_minimum_mcon |
Definition at line 91 of file Orbital_module.f90.
◆ get_orbital_number()
| procedure, public orbital_module::orbitaltable::get_orbital_number |
Definition at line 83 of file Orbital_module.f90.
◆ get_spin()
| procedure, public orbital_module::orbitaltable::get_spin |
Definition at line 84 of file Orbital_module.f90.
◆ get_two_minimum_mcon()
| procedure, public orbital_module::orbitaltable::get_two_minimum_mcon |
Definition at line 92 of file Orbital_module.f90.
◆ initialize()
| procedure, public orbital_module::orbitaltable::initialize |
Definition at line 81 of file Orbital_module.f90.
Member Data Documentation
◆ initialized
|
private |
Whether the class has been initialized.
Definition at line 70 of file Orbital_module.f90.
◆ mcon
|
private |
Definition at line 77 of file Orbital_module.f90.
◆ mcorb
|
private |
Definition at line 77 of file Orbital_module.f90.
◆ mflg
|
private |
Definition at line 76 of file Orbital_module.f90.
◆ nsrb
|
private |
MCORB - Orbital mapping?
Definition at line 77 of file Orbital_module.f90.
◆ num_symmetries
|
private |
How many symmetries we have.
Definition at line 74 of file Orbital_module.f90.
◆ orbital_map
|
private |
Mapping of determinants to spin orbitals.
Definition at line 79 of file Orbital_module.f90.
◆ positron_flag
|
private |
Whether we have exotic matter.
Definition at line 75 of file Orbital_module.f90.
◆ spin_orbitals
|
private |
Our table of spin orbitals.
Definition at line 78 of file Orbital_module.f90.
◆ symmetry_type
|
private |
Which symmetry group we are dealing with.
Definition at line 73 of file Orbital_module.f90.
◆ total_num_orbitals
|
private |
The total number of molecular orbitals.
Definition at line 72 of file Orbital_module.f90.
◆ total_num_spin_orbitals
|
private |
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:
- /home/jakub/Dokumenty/codes/ukrmol-in-git/source/mpi-ci-diag/Modules/Hamiltonian/Orbital_module.f90
