bw_hamiltonian.f90 File Reference
Implementation of the Bragg-Williams Hamiltonian. More...
Go to the source code of this file.
Modules | |
| module | bw_hamiltonian |
Functions/Subroutines | |
| real(real64) function, public | bw_hamiltonian::total_energy (setup, config) |
| Function to compute the total energy of a simulation configuration. | |
| real(real64) function, public | bw_hamiltonian::pair_energy (setup, config, idx1, idx2) |
| Function to compute the contribution to the simulation energy of a simulation from a selected pair of atoms. | |
| real(real64) function | bw_hamiltonian::bcc_shell1_energy (setup, site_b, site_i, site_j, site_k, config, species) |
| Function to compute the contribution to the simulation energy made by an atom interacting with its 1st-nearest neighbours on the bcc lattice (cubic representation) | |
| real(real64) function | bw_hamiltonian::bcc_shell2_energy (setup, site_b, site_i, site_j, site_k, config, species) |
| Function to compute the contribution to the simulation energy made by an atom interacting with its 2nd-nearest neighbours on the bcc lattice (cubic representation) | |
| real(real64) function | bw_hamiltonian::bcc_shell3_energy (setup, site_b, site_i, site_j, site_k, config, species) |
| Function to compute the contribution to the simulation energy made by an atom interacting with its 3rd-nearest neighbours on the bcc lattice (cubic representation) | |
| real(real64) function | bw_hamiltonian::bcc_shell4_energy (setup, site_b, site_i, site_j, site_k, config, species) |
| Function to compute the contribution to the simulation energy made by an atom interacting with its 4th-nearest neighbours on the bcc lattice (cubic representation) | |
| real(real64) function | bw_hamiltonian::bcc_shell5_energy (setup, site_b, site_i, site_j, site_k, config, species) |
| Function to compute the contribution to the simulation energy made by an atom interacting with its 5th-nearest neighbours on the bcc lattice (cubic representation) | |
| real(real64) function | bw_hamiltonian::bcc_shell6_energy (setup, site_b, site_i, site_j, site_k, config, species) |
| Function to compute the contribution to the simulation energy made by an atom interacting with its 6th-nearest neighbours on the bcc lattice (cubic representation) | |
| real(real64) function | bw_hamiltonian::bcc_shell7_energy (setup, site_b, site_i, site_j, site_k, config, species) |
| Function to compute the contribution to the simulation energy made by an atom interacting with its 7th-nearest neighbours on the bcc lattice (cubic representation) | |
| real(real64) function | bw_hamiltonian::bcc_shell8_energy (setup, site_b, site_i, site_j, site_k, config, species) |
| Function to compute the contribution to the simulation energy made by an atom interacting with its 8th-nearest neighbours on the bcc lattice (cubic representation) | |
| real(real64) function | bw_hamiltonian::bcc_shell9_energy (setup, site_b, site_i, site_j, site_k, config, species) |
| Function to compute the contribution to the simulation energy made by an atom interacting with its 9th-nearest neighbours on the bcc lattice (cubic representation) | |
| real(real64) function | bw_hamiltonian::bcc_shell10_energy (setup, site_b, site_i, site_j, site_k, config, species) |
| Function to compute the contribution to the simulation energy made by an atom interacting with its 10th-nearest neighbours on the bcc lattice (cubic representation) | |
| real(real64) function, public | bw_hamiltonian::bcc_energy_1shells (setup, config, site_b, site_i, site_j, site_k) |
| Function to compute the contribution to the simulation energy made by an atom interacting with atoms up to and including its 1st-nearest neighbours on the bcc lattice (cubic representation) | |
| real(real64) function, public | bw_hamiltonian::bcc_energy_2shells (setup, config, site_b, site_i, site_j, site_k) |
| Function to compute the contribution to the simulation energy made by an atom interacting with atoms up to and including its 2nd-nearest neighbours on the bcc lattice (cubic representation) | |
| real(real64) function, public | bw_hamiltonian::bcc_energy_3shells (setup, config, site_b, site_i, site_j, site_k) |
| Function to compute the contribution to the simulation energy made by an atom interacting with atoms up to and including its 3rd-nearest neighbours on the bcc lattice (cubic representation) | |
| real(real64) function, public | bw_hamiltonian::bcc_energy_4shells (setup, config, site_b, site_i, site_j, site_k) |
| Function to compute the contribution to the simulation energy made by an atom interacting with atoms up to and including its 4th-nearest neighbours on the bcc lattice (cubic representation) | |
| real(real64) function, public | bw_hamiltonian::bcc_energy_5shells (setup, config, site_b, site_i, site_j, site_k) |
| Function to compute the contribution to the simulation energy made by an atom interacting with atoms up to and including its 5th-nearest neighbours on the bcc lattice (cubic representation) | |
| real(real64) function, public | bw_hamiltonian::bcc_energy_6shells (setup, config, site_b, site_i, site_j, site_k) |
| Function to compute the contribution to the simulation energy made by an atom interacting with atoms up to and including its 6th-nearest neighbours on the bcc lattice (cubic representation) | |
| real(real64) function, public | bw_hamiltonian::bcc_energy_7shells (setup, config, site_b, site_i, site_j, site_k) |
| Function to compute the contribution to the simulation energy made by an atom interacting with atoms up to and including its 7th-nearest neighbours on the bcc lattice (cubic representation) | |
| real(real64) function, public | bw_hamiltonian::bcc_energy_8shells (setup, config, site_b, site_i, site_j, site_k) |
| Function to compute the contribution to the simulation energy made by an atom interacting with atoms up to and including its 8th-nearest neighbours on the bcc lattice (cubic representation) | |
| real(real64) function, public | bw_hamiltonian::bcc_energy_9shells (setup, config, site_b, site_i, site_j, site_k) |
| Function to compute the contribution to the simulation energy made by an atom interacting with atoms up to and including its 9th-nearest neighbours on the bcc lattice (cubic representation) | |
| real(real64) function, public | bw_hamiltonian::bcc_energy_10shells (setup, config, site_b, site_i, site_j, site_k) |
| Function to compute the contribution to the simulation energy made by an atom interacting with atoms up to and including its 10th-nearest neighbours on the bcc lattice (cubic representation) | |
| real(real64) function | bw_hamiltonian::fcc_shell1_energy (setup, site_b, site_i, site_j, site_k, config, species) |
| Function to compute the contribution to the simulation energy made by an atom interacting with its 1st-nearest neighbours on the fcc lattice (cubic representation) | |
| real(real64) function | bw_hamiltonian::fcc_shell2_energy (setup, site_b, site_i, site_j, site_k, config, species) |
| Function to compute the contribution to the simulation energy made by an atom interacting with its 2nd-nearest neighbours on the fcc lattice (cubic representation) | |
| real(real64) function | bw_hamiltonian::fcc_shell3_energy (setup, site_b, site_i, site_j, site_k, config, species) |
| Function to compute the contribution to the simulation energy made by an atom interacting with its 3rd-nearest neighbours on the fcc lattice (cubic representation) | |
| real(real64) function | bw_hamiltonian::fcc_shell4_energy (setup, site_b, site_i, site_j, site_k, config, species) |
| Function to compute the contribution to the simulation energy made by an atom interacting with its 4th-nearest neighbours on the fcc lattice (cubic representation) | |
| real(real64) function | bw_hamiltonian::fcc_shell5_energy (setup, site_b, site_i, site_j, site_k, config, species) |
| Function to compute the contribution to the simulation energy made by an atom interacting with its 5th-nearest neighbours on the fcc lattice (cubic representation) | |
| real(real64) function | bw_hamiltonian::fcc_shell6_energy (setup, site_b, site_i, site_j, site_k, config, species) |
| Function to compute the contribution to the simulation energy made by an atom interacting with its 6th-nearest neighbours on the fcc lattice (cubic representation) | |
| real(real64) function, public | bw_hamiltonian::fcc_energy_1shells (setup, config, site_b, site_i, site_j, site_k) |
| Function to compute the contribution to the simulation energy made by an atom interacting with atoms up to and including its 1st-nearest neighbours on the fcc lattice (cubic representation) | |
| real(real64) function, public | bw_hamiltonian::fcc_energy_2shells (setup, config, site_b, site_i, site_j, site_k) |
| Function to compute the contribution to the simulation energy made by an atom interacting with atoms up to and including its 2nd-nearest neighbours on the fcc lattice (cubic representation) | |
| real(real64) function, public | bw_hamiltonian::fcc_energy_3shells (setup, config, site_b, site_i, site_j, site_k) |
| Function to compute the contribution to the simulation energy made by an atom interacting with atoms up to and including its 3rd-nearest neighbours on the fcc lattice (cubic representation) | |
| real(real64) function, public | bw_hamiltonian::fcc_energy_4shells (setup, config, site_b, site_i, site_j, site_k) |
| Function to compute the contribution to the simulation energy made by an atom interacting with atoms up to and including its 4th-nearest neighbours on the fcc lattice (cubic representation) | |
| real(real64) function, public | bw_hamiltonian::fcc_energy_5shells (setup, config, site_b, site_i, site_j, site_k) |
| Function to compute the contribution to the simulation energy made by an atom interacting with atoms up to and including its 5th-nearest neighbours on the fcc lattice (cubic representation) | |
| real(real64) function, public | bw_hamiltonian::fcc_energy_6shells (setup, config, site_b, site_i, site_j, site_k) |
| Function to compute the contribution to the simulation energy made by an atom interacting with atoms up to and including its 6th-nearest neighbours on the fcc lattice (cubic representation) | |
| real(real64) function | bw_hamiltonian::simple_cubic_1shell_energy (setup, site_b, site_i, site_j, site_k, config, species) |
| Function to compute the contribution to the simulation energy made by an atom interacting with its 1st-nearest neighbours on the simple cubic lattice. | |
| real(real64) function, public | bw_hamiltonian::simple_cubic_energy_1shells (setup, config, site_b, site_i, site_j, site_k) |
| Function to compute the contribution to the simulation energy made by an atom interacting with atoms up to and including its 1st-nearest neighbours on the simple cubic lattice. | |
Detailed Description
Implementation of the Bragg-Williams Hamiltonian.
This module contains routines implementing the Bragg-Williams Hamiltonian. The various lattice types are hard-coded for speed.
- Date
- 2019-2025
Definition in file bw_hamiltonian.f90.
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