bw_hamiltonian Module Reference

Functions/Subroutines
real(real64) function, public	total_energy (setup, config)
	Function to compute the total energy of a simulation configuration.
real(real64) function, public	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	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	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	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	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	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	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	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	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	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	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	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	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	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	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	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	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	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	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	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	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	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	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	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	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	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	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	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	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	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	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	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	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	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	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.

Function/Subroutine Documentation

bcc_energy_10shells()

real(real64) function, public bw_hamiltonian::bcc_energy_10shells	(	class(run_params), intent(in)	setup,
		integer(array_int), dimension(:,:,:,:), intent(in)	config,
		integer, intent(in)	site_b,
		integer, intent(in)	site_i,
		integer, intent(in)	site_j,
		integer, intent(in)	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)

Author

C. D. Woodgate

Date

2019-2025

Parameters

setup	Derived type containing simulation parameters
site_b	Basis index (always =1 for this lattice)
site_i	Lattice vector index 1
site_j	Lattice vector index 2
site_k	Lattice vector index 3
config	Current atomic configuration
species

Returns

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).

Definition at line 1239 of file bw_hamiltonian.f90.

    !integer(array_int), allocatable, dimension(:,:,:,:), intent(in) :: config
    integer(array_int), dimension(:,:,:,:), intent(in) :: config
    real(real64) :: energy
    class(run_params), intent(in) :: setup
    integer, intent(in) :: site_b, site_i, site_j, site_k
    integer(array_int) :: species
 
    species = config(site_b, site_i, site_j, site_k)
 
    energy = bcc_shell1_energy(setup, site_b, site_i, site_j, site_k, config, species) &
           + bcc_shell2_energy(setup, site_b, site_i, site_j, site_k, config, species) &
           + bcc_shell3_energy(setup, site_b, site_i, site_j, site_k, config, species) &
           + bcc_shell4_energy(setup, site_b, site_i, site_j, site_k, config, species) &
           + bcc_shell5_energy(setup, site_b, site_i, site_j, site_k, config, species) &
           + bcc_shell6_energy(setup, site_b, site_i, site_j, site_k, config, species) &
           + bcc_shell7_energy(setup, site_b, site_i, site_j, site_k, config, species) &
           + bcc_shell8_energy(setup, site_b, site_i, site_j, site_k, config, species) &
           + bcc_shell9_energy(setup, site_b, site_i, site_j, site_k, config, species) &
           + bcc_shell10_energy(setup, site_b, site_i, site_j, site_k, config, species)
 

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bcc_energy_1shells()

real(real64) function, public bw_hamiltonian::bcc_energy_1shells	(	class(run_params), intent(in)	setup,
		integer(array_int), dimension(:,:,:,:), intent(in)	config,
		integer, intent(in)	site_b,
		integer, intent(in)	site_i,
		integer, intent(in)	site_j,
		integer, intent(in)	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)

Author

C. D. Woodgate

Date

2019-2025

Parameters

setup	Derived type containing simulation parameters
site_b	Basis index (always =1 for this lattice)
site_i	Lattice vector index 1
site_j	Lattice vector index 2
site_k	Lattice vector index 3
config	Current atomic configuration
species

Returns

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).

Definition at line 897 of file bw_hamiltonian.f90.

 
    integer(array_int), dimension(:,:,:,:), intent(in) :: config
    real(real64) :: energy
    class(run_params), intent(in) :: setup
    integer, intent(in) :: site_b, site_i, site_j, site_k
    integer(array_int) :: species
 
    species = config(site_b, site_i, site_j, site_k)
 
    energy= bcc_shell1_energy(setup, site_b, site_i, site_j, site_k, config, species)
    

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bcc_energy_2shells()

real(real64) function, public bw_hamiltonian::bcc_energy_2shells	(	class(run_params), intent(in)	setup,
		integer(array_int), dimension(:,:,:,:), intent(in)	config,
		integer, intent(in)	site_b,
		integer, intent(in)	site_i,
		integer, intent(in)	site_j,
		integer, intent(in)	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)

Author

C. D. Woodgate

Date

2019-2025

Parameters

setup	Derived type containing simulation parameters
site_b	Basis index (always =1 for this lattice)
site_i	Lattice vector index 1
site_j	Lattice vector index 2
site_k	Lattice vector index 3
config	Current atomic configuration
species

Returns

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).

Definition at line 931 of file bw_hamiltonian.f90.

 
    integer(array_int), dimension(:,:,:,:), intent(in) :: config
    real(real64) :: energy
    class(run_params), intent(in) :: setup
    integer, intent(in) :: site_b, site_i, site_j, site_k
    integer(array_int) :: species
 
    species = config(site_b, site_i, site_j, site_k)
 
    energy = bcc_shell1_energy(setup, site_b, site_i, site_j, site_k, config, species) &
           + bcc_shell2_energy(setup, site_b, site_i, site_j, site_k, config, species)
    

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bcc_energy_3shells()

real(real64) function, public bw_hamiltonian::bcc_energy_3shells	(	class(run_params), intent(in)	setup,
		integer(array_int), dimension(:,:,:,:), intent(in)	config,
		integer, intent(in)	site_b,
		integer, intent(in)	site_i,
		integer, intent(in)	site_j,
		integer, intent(in)	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)

Author

C. D. Woodgate

Date

2019-2025

Parameters

setup	Derived type containing simulation parameters
site_b	Basis index (always =1 for this lattice)
site_i	Lattice vector index 1
site_j	Lattice vector index 2
site_k	Lattice vector index 3
config	Current atomic configuration
species

Returns

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).

Definition at line 966 of file bw_hamiltonian.f90.

 
    integer(array_int), dimension(:,:,:,:), intent(in) :: config
    real(real64) :: energy
    class(run_params), intent(in) :: setup
    integer, intent(in) :: site_b, site_i, site_j, site_k
    integer(array_int) :: species
 
    species = config(site_b, site_i, site_j, site_k)
 
    energy = bcc_shell1_energy(setup, site_b, site_i, site_j, site_k, config, species) &
           + bcc_shell2_energy(setup, site_b, site_i, site_j, site_k, config, species) &
           + bcc_shell3_energy(setup, site_b, site_i, site_j, site_k, config, species)
    

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bcc_energy_4shells()

real(real64) function, public bw_hamiltonian::bcc_energy_4shells	(	class(run_params), intent(in)	setup,
		integer(array_int), dimension(:,:,:,:), intent(in)	config,
		integer, intent(in)	site_b,
		integer, intent(in)	site_i,
		integer, intent(in)	site_j,
		integer, intent(in)	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)

Author

C. D. Woodgate

Date

2019-2025

Parameters

setup	Derived type containing simulation parameters
site_b	Basis index (always =1 for this lattice)
site_i	Lattice vector index 1
site_j	Lattice vector index 2
site_k	Lattice vector index 3
config	Current atomic configuration
species

Returns

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).

Definition at line 1002 of file bw_hamiltonian.f90.

 
    integer(array_int), dimension(:,:,:,:), intent(in) :: config
    real(real64) :: energy
    class(run_params), intent(in) :: setup
    integer, intent(in) :: site_b, site_i, site_j, site_k
    integer(array_int) :: species
 
    species = config(site_b, site_i, site_j, site_k)
 
    energy = bcc_shell1_energy(setup, site_b, site_i, site_j, site_k, config, species) &
           + bcc_shell2_energy(setup, site_b, site_i, site_j, site_k, config, species) &
           + bcc_shell3_energy(setup, site_b, site_i, site_j, site_k, config, species) &
           + bcc_shell4_energy(setup, site_b, site_i, site_j, site_k, config, species)
    

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bcc_energy_5shells()

real(real64) function, public bw_hamiltonian::bcc_energy_5shells	(	class(run_params), intent(in)	setup,
		integer(array_int), dimension(:,:,:,:), intent(in)	config,
		integer, intent(in)	site_b,
		integer, intent(in)	site_i,
		integer, intent(in)	site_j,
		integer, intent(in)	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)

Author

C. D. Woodgate

Date

2019-2025

Parameters

setup	Derived type containing simulation parameters
site_b	Basis index (always =1 for this lattice)
site_i	Lattice vector index 1
site_j	Lattice vector index 2
site_k	Lattice vector index 3
config	Current atomic configuration
species

Returns

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).

Definition at line 1039 of file bw_hamiltonian.f90.

 
    integer(array_int), dimension(:,:,:,:), intent(in) :: config
    real(real64) :: energy
    class(run_params), intent(in) :: setup
    integer, intent(in) :: site_b, site_i, site_j, site_k
    integer(array_int) :: species
 
    species = config(site_b, site_i, site_j, site_k)
 
    energy = bcc_shell1_energy(setup, site_b, site_i, site_j, site_k, config, species) &
           + bcc_shell2_energy(setup, site_b, site_i, site_j, site_k, config, species) &
           + bcc_shell3_energy(setup, site_b, site_i, site_j, site_k, config, species) &
           + bcc_shell4_energy(setup, site_b, site_i, site_j, site_k, config, species) &
           + bcc_shell5_energy(setup, site_b, site_i, site_j, site_k, config, species)
    

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bcc_energy_6shells()

real(real64) function, public bw_hamiltonian::bcc_energy_6shells	(	class(run_params), intent(in)	setup,
		integer(array_int), dimension(:,:,:,:), intent(in)	config,
		integer, intent(in)	site_b,
		integer, intent(in)	site_i,
		integer, intent(in)	site_j,
		integer, intent(in)	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)

Author

C. D. Woodgate

Date

2019-2025

Parameters

setup	Derived type containing simulation parameters
site_b	Basis index (always =1 for this lattice)
site_i	Lattice vector index 1
site_j	Lattice vector index 2
site_k	Lattice vector index 3
config	Current atomic configuration
species

Returns

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).

Definition at line 1077 of file bw_hamiltonian.f90.

 
    integer(array_int), dimension(:,:,:,:), intent(in) :: config
    real(real64) :: energy
    class(run_params), intent(in) :: setup
    integer, intent(in) :: site_b, site_i, site_j, site_k
    integer(array_int) :: species
 
    species = config(site_b, site_i, site_j, site_k)
 
    energy = bcc_shell1_energy(setup, site_b, site_i, site_j, site_k, config, species) &
           + bcc_shell2_energy(setup, site_b, site_i, site_j, site_k, config, species) &
           + bcc_shell3_energy(setup, site_b, site_i, site_j, site_k, config, species) &
           + bcc_shell4_energy(setup, site_b, site_i, site_j, site_k, config, species) &
           + bcc_shell5_energy(setup, site_b, site_i, site_j, site_k, config, species) &
           + bcc_shell6_energy(setup, site_b, site_i, site_j, site_k, config, species)
 

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bcc_energy_7shells()

real(real64) function, public bw_hamiltonian::bcc_energy_7shells	(	class(run_params), intent(in)	setup,
		integer(array_int), dimension(:,:,:,:), intent(in)	config,
		integer, intent(in)	site_b,
		integer, intent(in)	site_i,
		integer, intent(in)	site_j,
		integer, intent(in)	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)

Author

C. D. Woodgate

Date

2019-2025

Parameters

setup	Derived type containing simulation parameters
site_b	Basis index (always =1 for this lattice)
site_i	Lattice vector index 1
site_j	Lattice vector index 2
site_k	Lattice vector index 3
config	Current atomic configuration
species

Returns

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).

Definition at line 1116 of file bw_hamiltonian.f90.

 
    integer(array_int), dimension(:,:,:,:), intent(in) :: config
    real(real64) :: energy
    class(run_params), intent(in) :: setup
    integer, intent(in) :: site_b, site_i, site_j, site_k
    integer(array_int) :: species
 
    species = config(site_b, site_i, site_j, site_k)
 
    energy = bcc_shell1_energy(setup, site_b, site_i, site_j, site_k, config, species) &
           + bcc_shell2_energy(setup, site_b, site_i, site_j, site_k, config, species) &
           + bcc_shell3_energy(setup, site_b, site_i, site_j, site_k, config, species) &
           + bcc_shell4_energy(setup, site_b, site_i, site_j, site_k, config, species) &
           + bcc_shell5_energy(setup, site_b, site_i, site_j, site_k, config, species) &
           + bcc_shell6_energy(setup, site_b, site_i, site_j, site_k, config, species) &
           + bcc_shell7_energy(setup, site_b, site_i, site_j, site_k, config, species)
 

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bcc_energy_8shells()

real(real64) function, public bw_hamiltonian::bcc_energy_8shells	(	class(run_params), intent(in)	setup,
		integer(array_int), dimension(:,:,:,:), intent(in)	config,
		integer, intent(in)	site_b,
		integer, intent(in)	site_i,
		integer, intent(in)	site_j,
		integer, intent(in)	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)

Author

C. D. Woodgate

Date

2019-2025

Parameters

setup	Derived type containing simulation parameters
site_b	Basis index (always =1 for this lattice)
site_i	Lattice vector index 1
site_j	Lattice vector index 2
site_k	Lattice vector index 3
config	Current atomic configuration
species

Returns

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).

Definition at line 1156 of file bw_hamiltonian.f90.

 
    integer(array_int), dimension(:,:,:,:), intent(in) :: config
    real(real64) :: energy
    class(run_params), intent(in) :: setup
    integer, intent(in) :: site_b, site_i, site_j, site_k
    integer(array_int) :: species
 
    species = config(site_b, site_i, site_j, site_k)
 
    energy = bcc_shell1_energy(setup, site_b, site_i, site_j, site_k, config, species) &
           + bcc_shell2_energy(setup, site_b, site_i, site_j, site_k, config, species) &
           + bcc_shell3_energy(setup, site_b, site_i, site_j, site_k, config, species) &
           + bcc_shell4_energy(setup, site_b, site_i, site_j, site_k, config, species) &
           + bcc_shell5_energy(setup, site_b, site_i, site_j, site_k, config, species) &
           + bcc_shell6_energy(setup, site_b, site_i, site_j, site_k, config, species) &
           + bcc_shell7_energy(setup, site_b, site_i, site_j, site_k, config, species) &
           + bcc_shell8_energy(setup, site_b, site_i, site_j, site_k, config, species)
 

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bcc_energy_9shells()

real(real64) function, public bw_hamiltonian::bcc_energy_9shells	(	class(run_params), intent(in)	setup,
		integer(array_int), dimension(:,:,:,:), intent(in)	config,
		integer, intent(in)	site_b,
		integer, intent(in)	site_i,
		integer, intent(in)	site_j,
		integer, intent(in)	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)

Author

C. D. Woodgate

Date

2019-2025

Parameters

setup	Derived type containing simulation parameters
site_b	Basis index (always =1 for this lattice)
site_i	Lattice vector index 1
site_j	Lattice vector index 2
site_k	Lattice vector index 3
config	Current atomic configuration
species

Returns

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).

Definition at line 1197 of file bw_hamiltonian.f90.

 
    integer(array_int), dimension(:,:,:,:), intent(in) :: config
    real(real64) :: energy
    class(run_params), intent(in) :: setup
    integer, intent(in) :: site_b, site_i, site_j, site_k
    integer(array_int) :: species
 
    species = config(site_b, site_i, site_j, site_k)
 
    energy = bcc_shell1_energy(setup, site_b, site_i, site_j, site_k, config, species) &
           + bcc_shell2_energy(setup, site_b, site_i, site_j, site_k, config, species) &
           + bcc_shell3_energy(setup, site_b, site_i, site_j, site_k, config, species) &
           + bcc_shell4_energy(setup, site_b, site_i, site_j, site_k, config, species) &
           + bcc_shell5_energy(setup, site_b, site_i, site_j, site_k, config, species) &
           + bcc_shell6_energy(setup, site_b, site_i, site_j, site_k, config, species) &
           + bcc_shell7_energy(setup, site_b, site_i, site_j, site_k, config, species) &
           + bcc_shell8_energy(setup, site_b, site_i, site_j, site_k, config, species) &
           + bcc_shell9_energy(setup, site_b, site_i, site_j, site_k, config, species)
 

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bcc_shell10_energy()

real(real64) function bw_hamiltonian::bcc_shell10_energy ( class(run_params), intent(in) setup, integer, intent(in) site_b, integer, intent(in) site_i, integer, intent(in) site_j, integer, intent(in) site_k, integer(array_int), dimension(:,:,:,:), intent(in) config, integer(array_int), intent(in) species )

private

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)

Author

C. D. Woodgate

Date

2019-2025

Parameters

setup	Derived type containing simulation parameters
site_b	Basis index (always =1 for this lattice)
site_i	Lattice vector index 1
site_j	Lattice vector index 2
site_k	Lattice vector index 3
config	Current atomic configuration
species

Returns

The contribution to the simulation energy made by an atom interacting with its 10th-nearest neighbours on the bcc lattice (cubic representation)

Definition at line 795 of file bw_hamiltonian.f90.

 
    integer(array_int), dimension(:,:,:,:), intent(in) :: config
    real(real64) :: energy
    class(run_params), intent(in) :: setup
    integer, intent(in) :: site_b, site_i, site_j, site_k
    integer(array_int), intent(in) :: species
    integer(array_int), allocatable, dimension(:) :: nbrs
    integer :: i, up, dn, fw, bw, lt, rt, upupup, dndndn, fwfwfw, &
               bwbwbw, ltltlt, rtrtrt, upupupupup, dndndndndn,    &
               fwfwfwfwfw, bwbwbwbwbw, ltltltltlt, rtrtrtrtrt, ib
 
    energy=0.0_real64
 
    up = modulo(  site_i, 2*setup%n_1) + 1
    dn = modulo(site_i-2, 2*setup%n_1) + 1
    lt = modulo(  site_j, 2*setup%n_2) + 1
    rt = modulo(site_j-2, 2*setup%n_2) + 1
    fw = modulo(site_k, 2*setup%n_3) + 1
    bw = modulo(site_k-2, 2*setup%n_3) + 1
    upupup = modulo(site_i+2, 2*setup%n_1) + 1
    dndndn = modulo(site_i-4, 2*setup%n_1) + 1
    ltltlt = modulo(site_j+2, 2*setup%n_2) + 1
    rtrtrt = modulo(site_j-4, 2*setup%n_2) + 1
    fwfwfw = modulo(site_k+2, 2*setup%n_3) + 1
    bwbwbw = modulo(site_k-4, 2*setup%n_3) + 1
    upupupupup = modulo(site_i+4, 2*setup%n_1) + 1
    dndndndndn = modulo(site_i-6, 2*setup%n_1) + 1
    ltltltltlt = modulo(site_j+4, 2*setup%n_2) + 1
    rtrtrtrtrt = modulo(site_j-6, 2*setup%n_2) + 1
    fwfwfwfwfw = modulo(site_k+4, 2*setup%n_3) + 1
    bwbwbwbwbw = modulo(site_k-6, 2*setup%n_3) + 1
 
    ! Basis index (always =1 for this lattice implementation,
    ! but keep here for generality)
    ib = site_b
 
    allocate(nbrs(32))
 
    nbrs(1)   = config(ib,         up,         lt, fwfwfwfwfw)
    nbrs(2)   = config(ib,         dn,         lt, fwfwfwfwfw)
    nbrs(3)   = config(ib,         up,         rt, fwfwfwfwfw)
    nbrs(4)   = config(ib,         dn,         rt, fwfwfwfwfw)
    nbrs(5)   = config(ib,     upupup,     ltltlt,     fwfwfw)
    nbrs(6)   = config(ib,     dndndn,     ltltlt,     fwfwfw)
    nbrs(7)   = config(ib,     upupup,     rtrtrt,     fwfwfw)
    nbrs(8)   = config(ib,     dndndn,     rtrtrt,     fwfwfw)
    nbrs(9)   = config(ib,         up, rtrtrtrtrt,         fw)
    nbrs(10)  = config(ib,         dn, rtrtrtrtrt,         fw)
    nbrs(11)  = config(ib, upupupupup,         rt,         fw)
    nbrs(12)  = config(ib, dndndndndn,         rt,         fw)
    nbrs(13)  = config(ib, upupupupup,         lt,         fw)
    nbrs(14)  = config(ib, dndndndndn,         lt,         fw)
    nbrs(15)  = config(ib,         up, rtrtrtrtrt,         fw)
    nbrs(16)  = config(ib,         dn, rtrtrtrtrt,         fw)
    nbrs(17)  = config(ib,         up, rtrtrtrtrt,         bw)
    nbrs(18)  = config(ib,         dn, rtrtrtrtrt,         bw)
    nbrs(19)  = config(ib, upupupupup,         rt,         bw)
    nbrs(20)  = config(ib, dndndndndn,         rt,         bw)
    nbrs(21)  = config(ib, upupupupup,         lt,         bw)
    nbrs(22)  = config(ib, dndndndndn,         lt,         bw)
    nbrs(23)  = config(ib,         up, rtrtrtrtrt,         bw)
    nbrs(24)  = config(ib,         dn, rtrtrtrtrt,         bw)
    nbrs(25)  = config(ib,     upupup,     ltltlt,     bwbwbw)
    nbrs(26)  = config(ib,     dndndn,     ltltlt,     bwbwbw)
    nbrs(27)  = config(ib,     upupup,     rtrtrt,     bwbwbw)
    nbrs(28)  = config(ib,     dndndn,     rtrtrt,     bwbwbw)
    nbrs(29)  = config(ib,         up,         lt, bwbwbwbwbw)
    nbrs(30)  = config(ib,         dn,         lt, bwbwbwbwbw)
    nbrs(31)  = config(ib,         up,         rt, bwbwbwbwbw)
    nbrs(32)  = config(ib,         dn,         rt, bwbwbwbwbw)
 
    ! Sum them
    do i=1, 32
      energy = energy + v_ex(species, nbrs(i),10)
    end do
 
    deallocate(nbrs)
 

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bcc_shell1_energy()

real(real64) function bw_hamiltonian::bcc_shell1_energy ( class(run_params), intent(in) setup, integer, intent(in) site_b, integer, intent(in) site_i, integer, intent(in) site_j, integer, intent(in) site_k, integer(array_int), dimension(:,:,:,:), intent(in) config, integer(array_int), intent(in) species )

private

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)

Author

C. D. Woodgate

Date

2019-2025

Parameters

setup	Derived type containing simulation parameters
site_b	Basis index (always =1 for this lattice)
site_i	Lattice vector index 1
site_j	Lattice vector index 2
site_k	Lattice vector index 3
config	Current atomic configuration
species

Returns

The contribution to the simulation energy made by an atom interacting with its 1st-nearest neighbours on the bcc lattice (cubic representation)

Definition at line 133 of file bw_hamiltonian.f90.

 
    integer(array_int), dimension(:,:,:,:), intent(in) :: config
    real(real64) :: energy
    class(run_params), intent(in) :: setup
    integer, intent(in) :: site_b, site_i, site_j, site_k
    integer(array_int), intent(in) :: species
    integer(array_int), allocatable, dimension(:) :: nbrs
    integer :: i, ip1, im1, jp1, jm1, kp1, km1, ib
 
    energy=0.0_real64
    
    ! Compute where my neighbours are
    ip1 = modulo(site_i, 2*setup%n_1) + 1
    im1 = modulo(site_i-2, 2*setup%n_1) + 1
    jp1 = modulo(site_j, 2*setup%n_2) + 1
    jm1 = modulo(site_j-2, 2*setup%n_2) + 1
    kp1 = modulo(site_k, 2*setup%n_3) + 1
    km1 = modulo(site_k-2, 2*setup%n_3) + 1
 
    ! Basis index (always =1 for this lattice implementation,
    ! but keep here for generality)
    ib = site_b
      
    allocate(nbrs(8))
 
    nbrs(1) = config(ib, ip1, jp1, kp1)
    nbrs(2) = config(ib, ip1, jp1, km1)
    nbrs(3) = config(ib, ip1, jm1, kp1)
    nbrs(4) = config(ib, ip1, jm1, km1)
    nbrs(5) = config(ib, im1, jp1, kp1)
    nbrs(6) = config(ib, im1, jp1, km1)
    nbrs(7) = config(ib, im1, jm1, kp1)
    nbrs(8) = config(ib, im1, jm1, km1)
 
    do i=1, 8
      energy = energy + v_ex(species, nbrs(i), 1)
    end do
 
    deallocate(nbrs)
 

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bcc_shell2_energy()

real(real64) function bw_hamiltonian::bcc_shell2_energy ( class(run_params), intent(in) setup, integer, intent(in) site_b, integer, intent(in) site_i, integer, intent(in) site_j, integer, intent(in) site_k, integer(array_int), dimension(:,:,:,:), intent(in) config, integer(array_int), intent(in) species )

private

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)

Author

C. D. Woodgate

Date

2019-2025

Parameters

setup	Derived type containing simulation parameters
site_b	Basis index (always =1 for this lattice)
site_i	Lattice vector index 1
site_j	Lattice vector index 2
site_k	Lattice vector index 3
config	Current atomic configuration
species

Returns

The contribution to the simulation energy made by an atom interacting with its 2nd-nearest neighbours on the bcc lattice (cubic representation)

Definition at line 196 of file bw_hamiltonian.f90.

 
    integer(array_int), dimension(:,:,:,:), intent(in) :: config
    real(real64) :: energy
    class(run_params), intent(in) :: setup
    integer, intent(in) :: site_b, site_i, site_j, site_k
    integer(array_int), intent(in) :: species
    integer(array_int), allocatable, dimension(:) :: nbrs
    integer :: i, ip2, im2, jp2, jm2, kp2, km2, ib
 
    energy=0.0_real64
    
    ! Compute where my neighbours are
    ip2 = modulo(site_i+1, 2*setup%n_1) + 1
    im2 = modulo(site_i-3, 2*setup%n_1) + 1
    jp2 = modulo(site_j+1, 2*setup%n_2) + 1
    jm2 = modulo(site_j-3, 2*setup%n_2) + 1
    kp2 = modulo(site_k+1, 2*setup%n_3) + 1
    km2 = modulo(site_k-3, 2*setup%n_3) + 1
 
    ! Basis index (always =1 for this lattice implementation,
    ! but keep here for generality)
    ib = site_b
      
    allocate(nbrs(6))
 
    nbrs(1) = config(ib, ip2, site_j  , site_k  )
    nbrs(2) = config(ib, im2, site_j  , site_k  )
    nbrs(3) = config(ib, site_i  , jm2, site_k  )
    nbrs(4) = config(ib, site_i  , jp2, site_k  )
    nbrs(5) = config(ib, site_i  , site_j  , kp2)
    nbrs(6) = config(ib, site_i  , site_j  , km2)
 
    do i=1, 6
      energy = energy + v_ex(species, nbrs(i), 2)
    end do
 
    deallocate(nbrs)
 

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bcc_shell3_energy()

real(real64) function bw_hamiltonian::bcc_shell3_energy ( class(run_params), intent(in) setup, integer, intent(in) site_b, integer, intent(in) site_i, integer, intent(in) site_j, integer, intent(in) site_k, integer(array_int), dimension(:,:,:,:), intent(in) config, integer(array_int), intent(in) species )

private

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)

Author

C. D. Woodgate

Date

2019-2025

Parameters

setup	Derived type containing simulation parameters
site_b	Basis index (always =1 for this lattice)
site_i	Lattice vector index 1
site_j	Lattice vector index 2
site_k	Lattice vector index 3
config	Current atomic configuration
species

Returns

The contribution to the simulation energy made by an atom interacting with its 3rd-nearest neighbours on the bcc lattice (cubic representation)

Definition at line 257 of file bw_hamiltonian.f90.

 
    integer(array_int), dimension(:,:,:,:), intent(in) :: config
    real(real64) :: energy
    class(run_params), intent(in) :: setup
    integer, intent(in) :: site_b, site_i, site_j, site_k
    integer(array_int), intent(in) :: species
    integer(array_int), allocatable, dimension(:) :: nbrs
    integer :: i, ip2, im2, jp2, jm2, kp2, km2, ib
 
    energy=0.0_real64
    
    ! Compute where my neighbours are
    ip2 = modulo(site_i+1, 2*setup%n_1) + 1
    im2 = modulo(site_i-3, 2*setup%n_1) + 1
    jp2 = modulo(site_j+1, 2*setup%n_2) + 1
    jm2 = modulo(site_j-3, 2*setup%n_2) + 1
    kp2 = modulo(site_k+1, 2*setup%n_3) + 1
    km2 = modulo(site_k-3, 2*setup%n_3) + 1
 
    ! Basis index (always =1 for this lattice implementation,
    ! but keep here for generality)
    ib = site_b
      
    allocate(nbrs(12))
 
    nbrs(1)  = config(ib,site_i,  jm2,  km2)
    nbrs(2)  = config(ib, ip2, site_j,  km2)
    nbrs(3)  = config(ib, im2, site_j,  km2)
    nbrs(4)  = config(ib,site_i,  jp2,  km2)
    nbrs(5)  = config(ib, ip2,  jm2, site_k)
    nbrs(6)  = config(ib, im2,  jm2, site_k)
    nbrs(7)  = config(ib, ip2,  jp2, site_k)
    nbrs(8)  = config(ib, im2,  jp2, site_k)
    nbrs(9)  = config(ib,site_i,  jm2,  kp2)
    nbrs(10) = config(ib, ip2, site_j,  kp2)
    nbrs(11) = config(ib, im2, site_j,  kp2)
    nbrs(12) = config(ib,site_i,  jp2,  kp2)
 
    do i=1, 12
      energy = energy + v_ex(species, nbrs(i), 3)
    end do
 
    deallocate(nbrs)
 

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bcc_shell4_energy()

real(real64) function bw_hamiltonian::bcc_shell4_energy ( class(run_params), intent(in) setup, integer, intent(in) site_b, integer, intent(in) site_i, integer, intent(in) site_j, integer, intent(in) site_k, integer(array_int), dimension(:,:,:,:), intent(in) config, integer(array_int), intent(in) species )

private

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)

Author

C. D. Woodgate

Date

2019-2025

Parameters

setup	Derived type containing simulation parameters
site_b	Basis index (always =1 for this lattice)
site_i	Lattice vector index 1
site_j	Lattice vector index 2
site_k	Lattice vector index 3
config	Current atomic configuration
species

Returns

The contribution to the simulation energy made by an atom interacting with its 4th-nearest neighbours on the bcc lattice (cubic representation)

Definition at line 324 of file bw_hamiltonian.f90.

 
    integer(array_int), dimension(:,:,:,:), intent(in) :: config
    real(real64) :: energy
    class(run_params), intent(in) :: setup
    integer, intent(in) :: site_b, site_i, site_j, site_k
    integer(array_int), intent(in) :: species
    integer(array_int), allocatable, dimension(:) :: nbrs
    integer :: i, up, dn, fw, bw, lt, rt, upupup, dndndn, &
               fwfwfw, bwbwbw, ltltlt, rtrtrt, ib
 
    energy=0.0_real64
    
    up = modulo(site_i, 2*setup%n_1) + 1
    dn = modulo(site_i-2, 2*setup%n_1) + 1
    lt = modulo(site_j, 2*setup%n_2) + 1
    rt = modulo(site_j-2, 2*setup%n_2) + 1
    fw = modulo(site_k, 2*setup%n_3) + 1
    bw = modulo(site_k-2, 2*setup%n_3) + 1
    up = modulo(site_i, 2*setup%n_1) + 1
    dn = modulo(site_i-2, 2*setup%n_1) + 1
    upupup = modulo(site_i+2, 2*setup%n_1) + 1
    dndndn = modulo(site_i-4, 2*setup%n_1) + 1
    ltltlt = modulo(site_j+2, 2*setup%n_2) + 1
    rtrtrt = modulo(site_j-4, 2*setup%n_2) + 1
    fwfwfw = modulo(site_k+2, 2*setup%n_3) + 1
    bwbwbw = modulo(site_k-4, 2*setup%n_3) + 1
 
    ! Basis index (always =1 for this lattice implementation,
    ! but keep here for generality)
    ib = site_b
 
    allocate(nbrs(24))
 
    nbrs(1)   = config(ib, up, lt, fwfwfw)
    nbrs(2)   = config(ib, dn, lt, fwfwfw)
    nbrs(3)   = config(ib, up, rt, fwfwfw)
    nbrs(4)   = config(ib, dn, rt, fwfwfw)
    nbrs(5)   = config(ib, up, lt, bwbwbw)
    nbrs(6)   = config(ib, dn, lt, bwbwbw)
    nbrs(7)   = config(ib, up, rt, bwbwbw)
    nbrs(8)   = config(ib, dn, rt, bwbwbw)
    nbrs(9)   = config(ib, up, ltltlt, fw)
    nbrs(10)  = config(ib, dn, ltltlt, fw)
    nbrs(11)  = config(ib, up, ltltlt, bw)
    nbrs(12)  = config(ib, dn, ltltlt, bw)
    nbrs(13)  = config(ib, up, rtrtrt, fw)
    nbrs(14)  = config(ib, dn, rtrtrt, fw)
    nbrs(15)  = config(ib, up, rtrtrt, bw)
    nbrs(16)  = config(ib, dn, rtrtrt, bw)
    nbrs(17)  = config(ib, upupup, lt, fw)
    nbrs(18)  = config(ib, upupup, rt, fw)
    nbrs(19)  = config(ib, upupup, lt, bw)
    nbrs(20)  = config(ib, upupup, rt, bw)
    nbrs(21)  = config(ib, dndndn, lt, fw)
    nbrs(22)  = config(ib, dndndn, rt, fw)
    nbrs(23)  = config(ib, dndndn, lt, bw)
    nbrs(24)  = config(ib, dndndn, rt, bw)
     
    ! Sum them
    do i=1, 24
      energy = energy + v_ex(species, nbrs(i),4)
    end do
 
    deallocate(nbrs)
 

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bcc_shell5_energy()

real(real64) function bw_hamiltonian::bcc_shell5_energy ( class(run_params), intent(in) setup, integer, intent(in) site_b, integer, intent(in) site_i, integer, intent(in) site_j, integer, intent(in) site_k, integer(array_int), dimension(:,:,:,:), intent(in) config, integer(array_int), intent(in) species )

private

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)

Author

C. D. Woodgate

Date

2019-2025

Parameters

setup	Derived type containing simulation parameters
site_b	Basis index (always =1 for this lattice)
site_i	Lattice vector index 1
site_j	Lattice vector index 2
site_k	Lattice vector index 3
config	Current atomic configuration
species

Returns

The contribution to the simulation energy made by an atom interacting with its 5th-nearest neighbours on the bcc lattice (cubic representation)

Definition at line 412 of file bw_hamiltonian.f90.

 
    integer(array_int), dimension(:,:,:,:), intent(in) :: config
    real(real64) :: energy
    class(run_params), intent(in) :: setup
    integer, intent(in) :: site_b, site_i, site_j, site_k
    integer(array_int), intent(in) :: species
    integer(array_int), allocatable, dimension(:) :: nbrs
    integer :: i, upup, dndn, fwfw, bwbw, ltlt, rtrt, ib
 
    energy=0.0_real64
    
    upup = modulo(site_i+1, 2*setup%n_1) + 1
    dndn = modulo(site_i-3, 2*setup%n_1) + 1
    ltlt = modulo(site_j+1, 2*setup%n_2) + 1
    rtrt = modulo(site_j-3, 2*setup%n_2) + 1
    fwfw = modulo(site_k+1, 2*setup%n_3) + 1
    bwbw = modulo(site_k-3, 2*setup%n_3) + 1
 
    ! Basis index (always =1 for this lattice implementation,
    ! but keep here for generality)
    ib = site_b
 
    allocate(nbrs(8))
 
    nbrs(1)  = config(ib, upup, ltlt, fwfw)
    nbrs(2)  = config(ib, dndn, ltlt, fwfw)
    nbrs(3)  = config(ib, upup, rtrt, fwfw)
    nbrs(4)  = config(ib, dndn, rtrt, fwfw)
    nbrs(5)  = config(ib, upup, ltlt, bwbw)
    nbrs(6)  = config(ib, dndn, ltlt, bwbw)
    nbrs(7)  = config(ib, upup, rtrt, bwbw)
    nbrs(8)  = config(ib, dndn, rtrt, bwbw)
     
    ! Sum them
    do i=1, 8
      energy = energy + v_ex(species, nbrs(i),5)
    end do
 
    deallocate(nbrs)
 

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bcc_shell6_energy()

real(real64) function bw_hamiltonian::bcc_shell6_energy ( class(run_params), intent(in) setup, integer, intent(in) site_b, integer, intent(in) site_i, integer, intent(in) site_j, integer, intent(in) site_k, integer(array_int), dimension(:,:,:,:), intent(in) config, integer(array_int), intent(in) species )

private

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)

Author

C. D. Woodgate

Date

2019-2025

Parameters

setup	Derived type containing simulation parameters
site_b	Basis index (always =1 for this lattice)
site_i	Lattice vector index 1
site_j	Lattice vector index 2
site_k	Lattice vector index 3
config	Current atomic configuration
species

Returns

The contribution to the simulation energy made by an atom interacting with its 6th-nearest neighbours on the bcc lattice (cubic representation)

Definition at line 475 of file bw_hamiltonian.f90.

 
    integer(array_int), dimension(:,:,:,:), intent(in) :: config
    real(real64) :: energy
    class(run_params), intent(in) :: setup
    integer, intent(in) :: site_b, site_i, site_j, site_k
    integer(array_int), intent(in) :: species
    integer(array_int), allocatable, dimension(:) :: nbrs
    integer :: i, upupupup, dndndndn, fwfwfwfw, bwbwbwbw, &
               ltltltlt, rtrtrtrt, ib
 
    energy=0.0_real64
    
    upupupup = modulo(site_i+3, 2*setup%n_1) + 1
    dndndndn = modulo(site_i-5, 2*setup%n_1) + 1
    ltltltlt = modulo(site_j+3, 2*setup%n_2) + 1
    rtrtrtrt = modulo(site_j-5, 2*setup%n_2) + 1
    fwfwfwfw = modulo(site_k+3, 2*setup%n_3) + 1
    bwbwbwbw = modulo(site_k-5, 2*setup%n_3) + 1
 
    ! Basis index (always =1 for this lattice implementation,
    ! but keep here for generality)
    ib = site_b
 
    allocate(nbrs(6))
 
    nbrs(1)  = config(ib, upupupup, site_j, site_k)
    nbrs(2)  = config(ib, dndndndn, site_j, site_k)
    nbrs(3)  = config(ib, site_i, ltltltlt, site_k)
    nbrs(4)  = config(ib, site_i, rtrtrtrt, site_k)
    nbrs(5)  = config(ib, site_i, site_j, fwfwfwfw)
    nbrs(6)  = config(ib, site_i, site_j, bwbwbwbw)
     
    ! Sum them
    do i=1, 6
      energy = energy + v_ex(species, nbrs(i),6)
    end do
 
    deallocate(nbrs)
 

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bcc_shell7_energy()

real(real64) function bw_hamiltonian::bcc_shell7_energy ( class(run_params), intent(in) setup, integer, intent(in) site_b, integer, intent(in) site_i, integer, intent(in) site_j, integer, intent(in) site_k, integer(array_int), dimension(:,:,:,:), intent(in) config, integer(array_int), intent(in) species )

private

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)

Author

C. D. Woodgate

Date

2019-2025

Parameters

setup	Derived type containing simulation parameters
site_b	Basis index (always =1 for this lattice)
site_i	Lattice vector index 1
site_j	Lattice vector index 2
site_k	Lattice vector index 3
config	Current atomic configuration
species

Returns

The contribution to the simulation energy made by an atom interacting with its 7th-nearest neighbours on the bcc lattice (cubic representation)

Definition at line 537 of file bw_hamiltonian.f90.

 
    integer(array_int), dimension(:,:,:,:), intent(in) :: config
    real(real64) :: energy
    class(run_params), intent(in) :: setup
    integer, intent(in) :: site_b, site_i, site_j, site_k
    integer(array_int), intent(in) :: species
    integer(array_int), allocatable, dimension(:) :: nbrs
    integer :: i, up, dn, fw, bw, lt, rt, upupup, dndndn, &
               fwfwfw, bwbwbw, ltltlt, rtrtrt, ib
 
    energy=0.0_real64
 
    up = modulo(site_i, 2*setup%n_1) + 1
    dn = modulo(site_i-2, 2*setup%n_1) + 1
    lt = modulo(site_j, 2*setup%n_2) + 1
    rt = modulo(site_j-2, 2*setup%n_2) + 1
    fw = modulo(site_k, 2*setup%n_3) + 1
    bw = modulo(site_k-2, 2*setup%n_3) + 1
    upupup = modulo(site_i+2, 2*setup%n_1) + 1
    dndndn = modulo(site_i-4, 2*setup%n_1) + 1
    ltltlt = modulo(site_j+2, 2*setup%n_2) + 1
    rtrtrt = modulo(site_j-4, 2*setup%n_2) + 1
    fwfwfw = modulo(site_k+2, 2*setup%n_3) + 1
    bwbwbw = modulo(site_k-4, 2*setup%n_3) + 1
 
    ! Basis index (always =1 for this lattice implementation,
    ! but keep here for generality)
    ib = site_b
 
    allocate(nbrs(24))
 
    nbrs(1)   = config(ib,     up, ltltlt, fwfwfw)
    nbrs(2)   = config(ib,     dn, ltltlt, fwfwfw)
    nbrs(3)   = config(ib, upupup,     lt, fwfwfw)
    nbrs(4)   = config(ib, dndndn,     lt, fwfwfw)
    nbrs(5)   = config(ib, upupup,     rt, fwfwfw)
    nbrs(6)   = config(ib, dndndn,     rt, fwfwfw)
    nbrs(7)   = config(ib,     up, rtrtrt, fwfwfw)
    nbrs(8)   = config(ib,     dn, rtrtrt, fwfwfw)
    nbrs(9)   = config(ib, upupup, ltltlt,     fw)
    nbrs(10)  = config(ib, dndndn, ltltlt,     fw)
    nbrs(11)  = config(ib, upupup, rtrtrt,     fw)
    nbrs(12)  = config(ib, dndndn, rtrtrt,     fw)
    nbrs(13)  = config(ib, upupup, ltltlt,     bw)
    nbrs(14)  = config(ib, dndndn, ltltlt,     bw)
    nbrs(15)  = config(ib, upupup, rtrtrt,     bw)
    nbrs(16)  = config(ib, dndndn, rtrtrt,     bw)
    nbrs(17)  = config(ib,     up, ltltlt, bwbwbw)
    nbrs(18)  = config(ib,     dn, ltltlt, bwbwbw)
    nbrs(19)  = config(ib, upupup,     lt, bwbwbw)
    nbrs(20)  = config(ib, dndndn,     lt, bwbwbw)
    nbrs(21)  = config(ib, upupup,     rt, bwbwbw)
    nbrs(22)  = config(ib, dndndn,     rt, bwbwbw)
    nbrs(23)  = config(ib,     up, rtrtrt, bwbwbw)
    nbrs(24)  = config(ib,     dn, rtrtrt, bwbwbw)
 
    ! Sum them
    do i=1, 24
      energy = energy + v_ex(species, nbrs(i),7)
    end do
 
    deallocate(nbrs)
 

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bcc_shell8_energy()

real(real64) function bw_hamiltonian::bcc_shell8_energy ( class(run_params), intent(in) setup, integer, intent(in) site_b, integer, intent(in) site_i, integer, intent(in) site_j, integer, intent(in) site_k, integer(array_int), dimension(:,:,:,:), intent(in) config, integer(array_int), intent(in) species )

private

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)

Author

C. D. Woodgate

Date

2019-2025

Parameters

setup	Derived type containing simulation parameters
site_b	Basis index (always =1 for this lattice)
site_i	Lattice vector index 1
site_j	Lattice vector index 2
site_k	Lattice vector index 3
config	Current atomic configuration
species

Returns

The contribution to the simulation energy made by an atom interacting with its 8th-nearest neighbours on the bcc lattice (cubic representation)

Definition at line 623 of file bw_hamiltonian.f90.

 
    integer(array_int), dimension(:,:,:,:), intent(in) :: config
    real(real64) :: energy
    class(run_params), intent(in) :: setup
    integer, intent(in) :: site_b, site_i, site_j, site_k
    integer(array_int), intent(in) :: species
    integer(array_int), allocatable, dimension(:) :: nbrs
    integer :: i, upup, dndn, fwfw, bwbw, ltlt, rtrt, upupupup, &
               dndndndn, fwfwfwfw, bwbwbwbw, ltltltlt, rtrtrtrt, ib
 
    energy=0.0_real64
 
    upup = modulo(site_i+1, 2*setup%n_1) + 1
    dndn = modulo(site_i-3, 2*setup%n_1) + 1
    ltlt = modulo(site_j+1, 2*setup%n_2) + 1
    rtrt = modulo(site_j-3, 2*setup%n_2) + 1
    fwfw = modulo(site_k+1, 2*setup%n_3) + 1
    bwbw = modulo(site_k-3, 2*setup%n_3) + 1
    upupupup = modulo(site_i+3, 2*setup%n_1) + 1
    dndndndn = modulo(site_i-5, 2*setup%n_1) + 1
    ltltltlt = modulo(site_j+3, 2*setup%n_2) + 1
    rtrtrtrt = modulo(site_j-5, 2*setup%n_2) + 1
    fwfwfwfw = modulo(site_k+3, 2*setup%n_3) + 1
    bwbwbwbw = modulo(site_k-5, 2*setup%n_3) + 1
 
    ! Basis index (always =1 for this lattice implementation,
    ! but keep here for generality)
    ib = site_b
 
    allocate(nbrs(24))
 
    nbrs(1)   = config(ib,   site_i,     ltlt, fwfwfwfw)
    nbrs(2)   = config(ib,     upup,   site_j, fwfwfwfw)
    nbrs(3)   = config(ib,     dndn,   site_j, fwfwfwfw)
    nbrs(4)   = config(ib,   site_i,     rtrt, fwfwfwfw)
    nbrs(5)   = config(ib,   site_i, ltltltlt,     fwfw)
    nbrs(6)   = config(ib, dndndndn,   site_j,     fwfw)
    nbrs(7)   = config(ib, upupupup,   site_j,     fwfw)
    nbrs(8)   = config(ib,   site_i, rtrtrtrt,     fwfw)
    nbrs(9)   = config(ib,     upup, ltltltlt,   site_k)
    nbrs(10)  = config(ib,     dndn, ltltltlt,   site_k)
    nbrs(11)  = config(ib, upupupup,     ltlt,   site_k)
    nbrs(12)  = config(ib, dndndndn,     ltlt,   site_k)
    nbrs(13)  = config(ib, upupupup,     rtrt,   site_k)
    nbrs(14)  = config(ib, dndndndn,     rtrt,   site_k)
    nbrs(15)  = config(ib,   site_i, ltltltlt,   site_k)
    nbrs(16)  = config(ib, dndndndn,   site_j,   site_k)
    nbrs(17)  = config(ib,   site_i, ltltltlt,     bwbw)
    nbrs(18)  = config(ib, dndndndn,   site_j,     bwbw)
    nbrs(19)  = config(ib, upupupup,   site_j,     bwbw)
    nbrs(20)  = config(ib,   site_i, rtrtrtrt,     bwbw)
    nbrs(21)  = config(ib,   site_i,     ltlt, bwbwbwbw)
    nbrs(22)  = config(ib,     upup,   site_j, bwbwbwbw)
    nbrs(23)  = config(ib,     dndn,   site_j, bwbwbwbw)
    nbrs(24)  = config(ib,   site_i,     rtrt, bwbwbwbw)
 
    ! Sum them
    do i=1, 24
      energy = energy + v_ex(species, nbrs(i),8)
    end do
 
    deallocate(nbrs)
 

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bcc_shell9_energy()

real(real64) function bw_hamiltonian::bcc_shell9_energy ( class(run_params), intent(in) setup, integer, intent(in) site_b, integer, intent(in) site_i, integer, intent(in) site_j, integer, intent(in) site_k, integer(array_int), dimension(:,:,:,:), intent(in) config, integer(array_int), intent(in) species )

private

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)

Author

C. D. Woodgate

Date

2019-2025

Parameters

setup	Derived type containing simulation parameters
site_b	Basis index (always =1 for this lattice)
site_i	Lattice vector index 1
site_j	Lattice vector index 2
site_k	Lattice vector index 3
config	Current atomic configuration
species

Returns

The contribution to the simulation energy made by an atom interacting with its 9th-nearest neighbours on the bcc lattice (cubic representation)

Definition at line 709 of file bw_hamiltonian.f90.

 
    integer(array_int), dimension(:,:,:,:), intent(in) :: config
    real(real64) :: energy
    class(run_params), intent(in) :: setup
    integer, intent(in) :: site_b, site_i, site_j, site_k
    integer(array_int), intent(in) :: species
    integer(array_int), allocatable, dimension(:) :: nbrs
    integer :: i, upup, dndn, fwfw, bwbw, ltlt, rtrt, upupupup, &
               dndndndn, fwfwfwfw, bwbwbwbw, ltltltlt, rtrtrtrt, ib
 
    energy=0.0_real64
 
    upup = modulo(site_i+1, 2*setup%n_1) + 1
    dndn = modulo(site_i-3, 2*setup%n_1) + 1
    ltlt = modulo(site_j+1, 2*setup%n_2) + 1
    rtrt = modulo(site_j-3, 2*setup%n_2) + 1
    fwfw = modulo(site_k+1, 2*setup%n_3) + 1
    bwbw = modulo(site_k-3, 2*setup%n_3) + 1
    upupupup = modulo(site_i+3, 2*setup%n_1) + 1
    dndndndn = modulo(site_i-5, 2*setup%n_1) + 1
    ltltltlt = modulo(site_j+3, 2*setup%n_2) + 1
    rtrtrtrt = modulo(site_j-5, 2*setup%n_2) + 1
    fwfwfwfw = modulo(site_k+3, 2*setup%n_3) + 1
    bwbwbwbw = modulo(site_k-5, 2*setup%n_3) + 1
 
    ! Basis index (always =1 for this lattice implementation,
    ! but keep here for generality)
    ib = site_b
 
    allocate(nbrs(24))
 
    nbrs(1)   = config(ib,     upup,     ltlt, fwfwfwfw)
    nbrs(2)   = config(ib,     dndn,     ltlt, fwfwfwfw)
    nbrs(3)   = config(ib,     upup,     rtrt, fwfwfwfw)
    nbrs(4)   = config(ib,     dndn,     rtrt, fwfwfwfw)
    nbrs(5)   = config(ib,     upup, ltltltlt,     fwfw)
    nbrs(6)   = config(ib,     dndn, ltltltlt,     fwfw)
    nbrs(7)   = config(ib, upupupup,     ltlt,     fwfw)
    nbrs(8)   = config(ib, dndndndn,     ltlt,     fwfw)
    nbrs(9)   = config(ib, upupupup,     rtrt,     fwfw)
    nbrs(10)  = config(ib, dndndndn,     rtrt,     fwfw)
    nbrs(11)  = config(ib,     upup, rtrtrtrt,     fwfw)
    nbrs(12)  = config(ib,     dndn, rtrtrtrt,     fwfw)
    nbrs(13)  = config(ib,     upup, ltltltlt,     bwbw)
    nbrs(14)  = config(ib,     dndn, ltltltlt,     bwbw)
    nbrs(15)  = config(ib, upupupup,     ltlt,     bwbw)
    nbrs(16)  = config(ib, dndndndn,     ltlt,     bwbw)
    nbrs(17)  = config(ib, upupupup,     rtrt,     bwbw)
    nbrs(18)  = config(ib, dndndndn,     rtrt,     bwbw)
    nbrs(19)  = config(ib,     upup, rtrtrtrt,     bwbw)
    nbrs(20)  = config(ib,     dndn, rtrtrtrt,     bwbw)
    nbrs(21)  = config(ib,     upup,     ltlt, bwbwbwbw)
    nbrs(22)  = config(ib,     dndn,     ltlt, bwbwbwbw)
    nbrs(23)  = config(ib,     upup,     rtrt, bwbwbwbw)
    nbrs(24)  = config(ib,     dndn,     rtrt, bwbwbwbw)
 
    ! Sum them
    do i=1, 24
      energy = energy + v_ex(species, nbrs(i),9)
    end do
 
    deallocate(nbrs)
 

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fcc_energy_1shells()

real(real64) function, public bw_hamiltonian::fcc_energy_1shells	(	class(run_params), intent(in)	setup,
		integer(array_int), dimension(:,:,:,:), intent(in)	config,
		integer, intent(in)	site_b,
		integer, intent(in)	site_i,
		integer, intent(in)	site_j,
		integer, intent(in)	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)

Author

C. D. Woodgate

Date

2019-2025

Parameters

setup	Derived type containing simulation parameters
site_b	Basis index (always =1 for this lattice)
site_i	Lattice vector index 1
site_j	Lattice vector index 2
site_k	Lattice vector index 3
config	Current atomic configuration
species

Returns

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).

Definition at line 1711 of file bw_hamiltonian.f90.

 
    integer(array_int), dimension(:,:,:,:), intent(in) :: config
    real(real64) :: energy
    class(run_params), intent(in) :: setup
    integer, intent(in) :: site_b, site_i, site_j, site_k
    integer(array_int) :: species
 
    species = config(site_b, site_i, site_j, site_k)
 
    energy= fcc_shell1_energy(setup, site_b, site_i, site_j, site_k, config, species)
    

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fcc_energy_2shells()

real(real64) function, public bw_hamiltonian::fcc_energy_2shells	(	class(run_params), intent(in)	setup,
		integer(array_int), dimension(:,:,:,:), intent(in)	config,
		integer, intent(in)	site_b,
		integer, intent(in)	site_i,
		integer, intent(in)	site_j,
		integer, intent(in)	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)

Author

C. D. Woodgate

Date

2019-2025

Parameters

setup	Derived type containing simulation parameters
site_b	Basis index (always =1 for this lattice)
site_i	Lattice vector index 1
site_j	Lattice vector index 2
site_k	Lattice vector index 3
config	Current atomic configuration
species

Returns

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).

Definition at line 1745 of file bw_hamiltonian.f90.

 
    integer(array_int), dimension(:,:,:,:), intent(in) :: config
    real(real64) :: energy
    class(run_params), intent(in) :: setup
    integer, intent(in) :: site_b, site_i, site_j, site_k
    integer(array_int) :: species
 
    species = config(site_b, site_i, site_j, site_k)
 
    energy = fcc_shell1_energy(setup, site_b, site_i, site_j, site_k, config, species) &
           + fcc_shell2_energy(setup, site_b, site_i, site_j, site_k, config, species)
    

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fcc_energy_3shells()

real(real64) function, public bw_hamiltonian::fcc_energy_3shells	(	class(run_params), intent(in)	setup,
		integer(array_int), dimension(:,:,:,:), intent(in)	config,
		integer, intent(in)	site_b,
		integer, intent(in)	site_i,
		integer, intent(in)	site_j,
		integer, intent(in)	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)

Author

C. D. Woodgate

Date

2019-2025

Parameters

setup	Derived type containing simulation parameters
site_b	Basis index (always =1 for this lattice)
site_i	Lattice vector index 1
site_j	Lattice vector index 2
site_k	Lattice vector index 3
config	Current atomic configuration
species

Returns

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).

Definition at line 1780 of file bw_hamiltonian.f90.

 
    integer(array_int), dimension(:,:,:,:), intent(in) :: config
    real(real64) :: energy
    class(run_params), intent(in) :: setup
    integer, intent(in) :: site_b, site_i, site_j, site_k
    integer(array_int) :: species
 
    species = config(site_b, site_i, site_j, site_k)
 
    energy = fcc_shell1_energy(setup, site_b, site_i, site_j, site_k, config, species) &
           + fcc_shell2_energy(setup, site_b, site_i, site_j, site_k, config, species) &
           + fcc_shell3_energy(setup, site_b, site_i, site_j, site_k, config, species)
    

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fcc_energy_4shells()

real(real64) function, public bw_hamiltonian::fcc_energy_4shells	(	class(run_params), intent(in)	setup,
		integer(array_int), dimension(:,:,:,:), intent(in)	config,
		integer, intent(in)	site_b,
		integer, intent(in)	site_i,
		integer, intent(in)	site_j,
		integer, intent(in)	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)

Author

C. D. Woodgate

Date

2019-2025

Parameters

setup	Derived type containing simulation parameters
site_b	Basis index (always =1 for this lattice)
site_i	Lattice vector index 1
site_j	Lattice vector index 2
site_k	Lattice vector index 3
config	Current atomic configuration
species

Returns

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).

Definition at line 1816 of file bw_hamiltonian.f90.

 
    integer(array_int), dimension(:,:,:,:), intent(in) :: config
    real(real64) :: energy
    class(run_params), intent(in) :: setup
    integer, intent(in) :: site_b, site_i, site_j, site_k
    integer(array_int) :: species
 
    species = config(site_b, site_i, site_j, site_k)
 
    energy = fcc_shell1_energy(setup, site_b, site_i, site_j, site_k, config, species) &
           + fcc_shell2_energy(setup, site_b, site_i, site_j, site_k, config, species) &
           + fcc_shell3_energy(setup, site_b, site_i, site_j, site_k, config, species) &
           + fcc_shell4_energy(setup, site_b, site_i, site_j, site_k, config, species)
    

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fcc_energy_5shells()

real(real64) function, public bw_hamiltonian::fcc_energy_5shells	(	class(run_params), intent(in)	setup,
		integer(array_int), dimension(:,:,:,:), intent(in)	config,
		integer, intent(in)	site_b,
		integer, intent(in)	site_i,
		integer, intent(in)	site_j,
		integer, intent(in)	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)

Author

C. D. Woodgate

Date

2019-2025

Parameters

setup	Derived type containing simulation parameters
site_b	Basis index (always =1 for this lattice)
site_i	Lattice vector index 1
site_j	Lattice vector index 2
site_k	Lattice vector index 3
config	Current atomic configuration
species

Returns

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).

Definition at line 1853 of file bw_hamiltonian.f90.

 
    integer(array_int), dimension(:,:,:,:), intent(in) :: config
    real(real64) :: energy
    class(run_params), intent(in) :: setup
    integer, intent(in) :: site_b, site_i, site_j, site_k
    integer(array_int) :: species
 
    species = config(site_b, site_i, site_j, site_k)
 
    energy = fcc_shell1_energy(setup, site_b, site_i, site_j, site_k, config, species) &
           + fcc_shell2_energy(setup, site_b, site_i, site_j, site_k, config, species) &
           + fcc_shell3_energy(setup, site_b, site_i, site_j, site_k, config, species) &
           + fcc_shell4_energy(setup, site_b, site_i, site_j, site_k, config, species) &
           + fcc_shell5_energy(setup, site_b, site_i, site_j, site_k, config, species)
    

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fcc_energy_6shells()

real(real64) function, public bw_hamiltonian::fcc_energy_6shells	(	class(run_params), intent(in)	setup,
		integer(array_int), dimension(:,:,:,:), intent(in)	config,
		integer, intent(in)	site_b,
		integer, intent(in)	site_i,
		integer, intent(in)	site_j,
		integer, intent(in)	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)

Author

C. D. Woodgate

Date

2019-2025

Parameters

setup	Derived type containing simulation parameters
site_b	Basis index (always =1 for this lattice)
site_i	Lattice vector index 1
site_j	Lattice vector index 2
site_k	Lattice vector index 3
config	Current atomic configuration
species

Returns

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).

Definition at line 1891 of file bw_hamiltonian.f90.

 
    integer(array_int), dimension(:,:,:,:), intent(in) :: config
    real(real64) :: energy
    class(run_params), intent(in) :: setup
    integer, intent(in) :: site_b, site_i, site_j, site_k
    integer(array_int) :: species
 
    species = config(site_b, site_i, site_j, site_k)
 
    energy = fcc_shell1_energy(setup, site_b, site_i, site_j, site_k, config, species) &
           + fcc_shell2_energy(setup, site_b, site_i, site_j, site_k, config, species) &
           + fcc_shell3_energy(setup, site_b, site_i, site_j, site_k, config, species) &
           + fcc_shell4_energy(setup, site_b, site_i, site_j, site_k, config, species) &
           + fcc_shell5_energy(setup, site_b, site_i, site_j, site_k, config, species) &
           + fcc_shell6_energy(setup, site_b, site_i, site_j, site_k, config, species)
    

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fcc_shell1_energy()

real(real64) function bw_hamiltonian::fcc_shell1_energy ( class(run_params), intent(in) setup, integer, intent(in) site_b, integer, intent(in) site_i, integer, intent(in) site_j, integer, intent(in) site_k, integer(array_int), dimension(:,:,:,:), intent(in) config, integer(array_int), intent(in) species )

private

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)

Author

C. D. Woodgate

Date

2019-2025

Parameters

setup	Derived type containing simulation parameters
site_b	Basis index (always =1 for this lattice)
site_i	Lattice vector index 1
site_j	Lattice vector index 2
site_k	Lattice vector index 3
config	Current atomic configuration
species

Returns

The contribution to the simulation energy made by an atom interacting with its 1st-nearest neighbours on the fcc lattice (cubic representation)

Definition at line 1281 of file bw_hamiltonian.f90.

 
    integer(array_int), dimension(:,:,:,:), intent(in) :: config
    real(real64) :: energy
    class(run_params), intent(in) :: setup
    integer, intent(in) :: site_b, site_i, site_j, site_k
    integer(array_int), intent(in) :: species
    integer(array_int), allocatable, dimension(:) :: nbrs
    integer :: i, up, dn, fw, bw, lt, rt, ib
 
    energy=0.0_real64
    
    ! Compute where my neighbours are
    up = modulo(site_i, 2*setup%n_1) + 1
    dn = modulo(site_i-2, 2*setup%n_1) + 1
    lt = modulo(site_j, 2*setup%n_2) + 1
    rt = modulo(site_j-2, 2*setup%n_2) + 1
    fw = modulo(site_k, 2*setup%n_3) + 1
    bw = modulo(site_k-2, 2*setup%n_3) + 1
 
    ! Basis index (always =1 for this lattice implementation,
    ! but keep here for generality)
    ib = site_b
      
    allocate(nbrs(12))
 
    nbrs(1)  = config(ib, site_i, rt, fw)
    nbrs(2)  = config(ib, site_i, rt, bw)
    nbrs(3)  = config(ib, site_i, lt, fw)
    nbrs(4)  = config(ib, site_i, lt, bw)
    nbrs(5)  = config(ib, up, rt, site_k)
    nbrs(6)  = config(ib, up, lt, site_k)
    nbrs(7)  = config(ib, up, site_j, fw)
    nbrs(8)  = config(ib, up, site_j, bw)
    nbrs(9)  = config(ib, dn, rt, site_k)
    nbrs(10) = config(ib, dn, lt, site_k)
    nbrs(11) = config(ib, dn, site_j, fw)
    nbrs(12) = config(ib, dn, site_j, bw)
 
    do i=1, 12
      energy = energy + v_ex(species, nbrs(i), 1)
    end do
 
    deallocate(nbrs)
 

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fcc_shell2_energy()

real(real64) function bw_hamiltonian::fcc_shell2_energy ( class(run_params), intent(in) setup, integer, intent(in) site_b, integer, intent(in) site_i, integer, intent(in) site_j, integer, intent(in) site_k, integer(array_int), dimension(:,:,:,:), intent(in) config, integer(array_int), intent(in) species )

private

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)

Author

C. D. Woodgate

Date

2019-2025

Parameters

setup	Derived type containing simulation parameters
site_b	Basis index (always =1 for this lattice)
site_i	Lattice vector index 1
site_j	Lattice vector index 2
site_k	Lattice vector index 3
config	Current atomic configuration
species

Returns

The contribution to the simulation energy made by an atom interacting with its 2nd-nearest neighbours on the fcc lattice (cubic representation)

Definition at line 1348 of file bw_hamiltonian.f90.

 
    integer(array_int), dimension(:,:,:,:), intent(in) :: config
    real(real64) :: energy
    class(run_params), intent(in) :: setup
    integer, intent(in) :: site_b, site_i, site_j, site_k
    integer(array_int), intent(in) :: species
    integer(array_int), allocatable, dimension(:) :: nbrs
    integer :: i
    integer :: upup, dndn, fwfw, bwbw, ltlt, rtrt, ib
 
    energy=0.0_real64
    
    upup = modulo(site_i+1, 2*setup%n_1) + 1
    dndn = modulo(site_i-3, 2*setup%n_1) + 1
    ltlt = modulo(site_j+1, 2*setup%n_2) + 1
    rtrt = modulo(site_j-3, 2*setup%n_2) + 1
    fwfw = modulo(site_k+1, 2*setup%n_3) + 1
    bwbw = modulo(site_k-3, 2*setup%n_3) + 1
 
    ! Basis index (always =1 for this lattice implementation,
    ! but keep here for generality)
    ib = site_b
 
    allocate(nbrs(6))
 
    nbrs(1)  = config(ib, upup, site_j, site_k)
    nbrs(2)  = config(ib, dndn, site_j, site_k)
    nbrs(3)  = config(ib, site_i, ltlt, site_k)
    nbrs(4)  = config(ib, site_i, rtrt, site_k)
    nbrs(5)  = config(ib, site_i, site_j, fwfw)
    nbrs(6)  = config(ib, site_i, site_j, bwbw)
 
    do i=1, 6
      energy = energy + v_ex(species, nbrs(i), 2)
    end do
 
    deallocate(nbrs)
 

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fcc_shell3_energy()

real(real64) function bw_hamiltonian::fcc_shell3_energy ( class(run_params), intent(in) setup, integer, intent(in) site_b, integer, intent(in) site_i, integer, intent(in) site_j, integer, intent(in) site_k, integer(array_int), dimension(:,:,:,:), intent(in) config, integer(array_int), intent(in) species )

private

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)

Author

C. D. Woodgate

Date

2019-2025

Parameters

setup	Derived type containing simulation parameters
site_b	Basis index (always =1 for this lattice)
site_i	Lattice vector index 1
site_j	Lattice vector index 2
site_k	Lattice vector index 3
config	Current atomic configuration
species

Returns

The contribution to the simulation energy made by an atom interacting with its 3rd-nearest neighbours on the fcc lattice (cubic representation)

Definition at line 1409 of file bw_hamiltonian.f90.

 
    integer(array_int), dimension(:,:,:,:), intent(in) :: config
    real(real64) :: energy
    class(run_params), intent(in) :: setup
    integer, intent(in) :: site_b, site_i, site_j, site_k
    integer(array_int), intent(in) :: species
    integer(array_int), allocatable, dimension(:) :: nbrs
    integer :: i, up, dn, fw, bw, lt, rt
    integer :: upup, dndn, fwfw, bwbw, ltlt, rtrt, ib
 
    energy=0.0_real64
    
    up = modulo(site_i, 2*setup%n_1) + 1
    dn = modulo(site_i-2, 2*setup%n_1) + 1
    lt = modulo(site_j, 2*setup%n_2) + 1
    rt = modulo(site_j-2, 2*setup%n_2) + 1
    fw = modulo(site_k, 2*setup%n_3) + 1
    bw = modulo(site_k-2, 2*setup%n_3) + 1
      
    upup = modulo(site_i+1, 2*setup%n_1) + 1
    dndn = modulo(site_i-3, 2*setup%n_1) + 1
    ltlt = modulo(site_j+1, 2*setup%n_2) + 1
    rtrt = modulo(site_j-3, 2*setup%n_2) + 1
    fwfw = modulo(site_k+1, 2*setup%n_3) + 1
    bwbw = modulo(site_k-3, 2*setup%n_3) + 1
 
    ! Basis index (always =1 for this lattice implementation,
    ! but keep here for generality)
    ib = site_b
 
    allocate(nbrs(24))
 
    nbrs(1)   = config(ib, dndn, lt, fw)
    nbrs(2)   = config(ib, dndn, lt, bw)
    nbrs(3)   = config(ib, dndn, rt, fw)
    nbrs(4)   = config(ib, dndn, rt, bw)
    nbrs(5)   = config(ib, upup, lt, fw)
    nbrs(6)   = config(ib, upup, lt, bw)
    nbrs(7)   = config(ib, upup, rt, fw)
    nbrs(8)   = config(ib, upup, rt, bw)
    nbrs(9)   = config(ib, up, ltlt, fw)
    nbrs(10)  = config(ib, dn, ltlt, fw)
    nbrs(11)  = config(ib, up, ltlt, bw)
    nbrs(12)  = config(ib, dn, ltlt, bw)
    nbrs(13)  = config(ib, up, rtrt, fw)
    nbrs(14)  = config(ib, dn, rtrt, fw)
    nbrs(15)  = config(ib, up, rtrt, bw)
    nbrs(16)  = config(ib, dn, rtrt, bw)
    nbrs(17)  = config(ib, up, lt, fwfw)
    nbrs(18)  = config(ib, dn, lt, fwfw)
    nbrs(19)  = config(ib, up, rt, fwfw)
    nbrs(20)  = config(ib, dn, rt, fwfw)
    nbrs(21)  = config(ib, up, lt, bwbw)
    nbrs(22)  = config(ib, dn, lt, bwbw)
    nbrs(23)  = config(ib, up, rt, bwbw)
    nbrs(24)  = config(ib, dn, rt, bwbw)
 
    do i=1, 24
      energy = energy + v_ex(species, nbrs(i), 3)
    end do
 
    deallocate(nbrs)
 

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fcc_shell4_energy()

real(real64) function bw_hamiltonian::fcc_shell4_energy ( class(run_params), intent(in) setup, integer, intent(in) site_b, integer, intent(in) site_i, integer, intent(in) site_j, integer, intent(in) site_k, integer(array_int), dimension(:,:,:,:), intent(in) config, integer(array_int), intent(in) species )

private

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)

Author

C. D. Woodgate

Date

2019-2025

Parameters

setup	Derived type containing simulation parameters
site_b	Basis index (always =1 for this lattice)
site_i	Lattice vector index 1
site_j	Lattice vector index 2
site_k	Lattice vector index 3
config	Current atomic configuration
species

Returns

The contribution to the simulation energy made by an atom interacting with its 4th-nearest neighbours on the fcc lattice (cubic representation)

Definition at line 1495 of file bw_hamiltonian.f90.

 
    integer(array_int), dimension(:,:,:,:), intent(in) :: config
    real(real64) :: energy
    class(run_params), intent(in) :: setup
    integer, intent(in) :: site_b, site_i, site_j, site_k
    integer(array_int), intent(in) :: species
    integer(array_int), allocatable, dimension(:) :: nbrs
    integer :: i
    integer :: upup, dndn, fwfw, bwbw, ltlt, rtrt, ib
 
    energy=0.0_real64
    
    upup = modulo(site_i+1, 2*setup%n_1) + 1
    dndn = modulo(site_i-3, 2*setup%n_1) + 1
    ltlt = modulo(site_j+1, 2*setup%n_2) + 1
    rtrt = modulo(site_j-3, 2*setup%n_2) + 1
    fwfw = modulo(site_k+1, 2*setup%n_3) + 1
    bwbw = modulo(site_k-3, 2*setup%n_3) + 1
 
    ! Basis index (always =1 for this lattice implementation,
    ! but keep here for generality)
    ib = site_b
 
    allocate(nbrs(12))
 
    nbrs(1)  = config(ib, upup, site_j, bwbw)
    nbrs(2)  = config(ib, dndn, site_j, bwbw)
    nbrs(3)  = config(ib, site_i, ltlt, bwbw)
    nbrs(4)  = config(ib, site_i, rtrt, bwbw)
    nbrs(5)  = config(ib, upup, ltlt, site_k)
    nbrs(6)  = config(ib, dndn, ltlt, site_k)
    nbrs(7)  = config(ib, upup, rtrt, site_k)
    nbrs(8)  = config(ib, dndn, rtrt, site_k)
    nbrs(9)  = config(ib, upup, site_j, fwfw)
    nbrs(10) = config(ib, dndn, site_j, fwfw)
    nbrs(11) = config(ib, site_i, ltlt, fwfw)
    nbrs(12) = config(ib, site_i, rtrt, fwfw)
 
    do i=1, 12
      energy = energy + v_ex(species, nbrs(i), 4)
    end do
 
    deallocate(nbrs)
 

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fcc_shell5_energy()

real(real64) function bw_hamiltonian::fcc_shell5_energy ( class(run_params), intent(in) setup, integer, intent(in) site_b, integer, intent(in) site_i, integer, intent(in) site_j, integer, intent(in) site_k, integer(array_int), dimension(:,:,:,:), intent(in) config, integer(array_int), intent(in) species )

private

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)

Author

C. D. Woodgate

Date

2019-2025

Parameters

setup	Derived type containing simulation parameters
site_b	Basis index (always =1 for this lattice)
site_i	Lattice vector index 1
site_j	Lattice vector index 2
site_k	Lattice vector index 3
config	Current atomic configuration
species

Returns

The contribution to the simulation energy made by an atom interacting with its 5th-nearest neighbours on the fcc lattice (cubic representation)

Definition at line 1562 of file bw_hamiltonian.f90.

 
    integer(array_int), dimension(:,:,:,:), intent(in) :: config
    real(real64) :: energy
    class(run_params), intent(in) :: setup
    integer, intent(in) :: site_b, site_i, site_j, site_k
    integer(array_int), intent(in) :: species
    integer(array_int), allocatable, dimension(:) :: nbrs
    integer :: i, up, dn, fw, bw, lt, rt
    integer :: upupup, dndndn, fwfwfw, bwbwbw, ltltlt, rtrtrt, ib
 
    energy=0.0_real64
    
    up = modulo(site_i, 2*setup%n_1) + 1
    dn = modulo(site_i-2, 2*setup%n_1) + 1
    lt = modulo(site_j, 2*setup%n_2) + 1
    rt = modulo(site_j-2, 2*setup%n_2) + 1
    fw = modulo(site_k, 2*setup%n_3) + 1
    bw = modulo(site_k-2, 2*setup%n_3) + 1
      
    upupup = modulo(site_i+2, 2*setup%n_1) + 1
    dndndn = modulo(site_i-4, 2*setup%n_1) + 1
    ltltlt = modulo(site_j+2, 2*setup%n_2) + 1
    rtrtrt = modulo(site_j-4, 2*setup%n_2) + 1
    fwfwfw = modulo(site_k+2, 2*setup%n_3) + 1
    bwbwbw = modulo(site_k-4, 2*setup%n_3) + 1
 
    ! Basis index (always =1 for this lattice implementation,
    ! but keep here for generality)
    ib = site_b
 
    allocate(nbrs(24))
 
    nbrs(1)   = config(ib, up, site_j, bwbwbw)
    nbrs(2)   = config(ib, dn, site_j, bwbwbw)
    nbrs(3)   = config(ib, site_i, rt, bwbwbw)
    nbrs(4)   = config(ib, site_i, lt, bwbwbw)
    nbrs(5)   = config(ib, site_i, ltltlt, bw)
    nbrs(6)   = config(ib, upupup, site_j, bw)
    nbrs(7)   = config(ib, dndndn, site_j, bw)
    nbrs(8)   = config(ib, site_i, rtrtrt, bw)
    nbrs(9)   = config(ib, up, ltltlt, site_k)
    nbrs(10)  = config(ib, dn, ltltlt, site_k)
    nbrs(11)  = config(ib, upupup, lt, site_k)
    nbrs(12)  = config(ib, dndndn, lt, site_k)
    nbrs(13)  = config(ib, upupup, rt, site_k)
    nbrs(14)  = config(ib, dndndn, rt, site_k)
    nbrs(15)  = config(ib, up, rtrtrt, site_k)
    nbrs(16)  = config(ib, dn, rtrtrt, site_k)
    nbrs(17)  = config(ib, site_i, ltltlt, fw)
    nbrs(18)  = config(ib, upupup, site_j, fw)
    nbrs(19)  = config(ib, dndndn, site_j, fw)
    nbrs(20)  = config(ib, site_k, rtrtrt, fw)
    nbrs(21)  = config(ib, up, site_j, fwfwfw)
    nbrs(22)  = config(ib, dn, site_j, fwfwfw)
    nbrs(23)  = config(ib, site_i, rt, fwfwfw)
    nbrs(24)  = config(ib, site_i, lt, fwfwfw)
 
    do i=1, 24
      energy = energy + v_ex(species, nbrs(i), 5)
    end do
 
    deallocate(nbrs)
 

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fcc_shell6_energy()

real(real64) function bw_hamiltonian::fcc_shell6_energy ( class(run_params), intent(in) setup, integer, intent(in) site_b, integer, intent(in) site_i, integer, intent(in) site_j, integer, intent(in) site_k, integer(array_int), dimension(:,:,:,:), intent(in) config, integer(array_int), intent(in) species )

private

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)

Author

C. D. Woodgate

Date

2019-2025

Parameters

setup	Derived type containing simulation parameters
site_b	Basis index (always =1 for this lattice)
site_i	Lattice vector index 1
site_j	Lattice vector index 2
site_k	Lattice vector index 3
config	Current atomic configuration
species

Returns

The contribution to the simulation energy made by an atom interacting with its 6th-nearest neighbours on the fcc lattice (cubic representation)

Definition at line 1648 of file bw_hamiltonian.f90.

 
    integer(array_int), dimension(:,:,:,:), intent(in) :: config
    real(real64) :: energy
    class(run_params), intent(in) :: setup
    integer, intent(in) :: site_b, site_i, site_j, site_k
    integer(array_int), intent(in) :: species
    integer(array_int), allocatable, dimension(:) :: nbrs
    integer :: i, upup, dndn, fwfw, bwbw, ltlt, rtrt, ib
 
    energy=0.0_real64
 
    upup = modulo(site_i+1, 2*setup%n_1) + 1
    dndn = modulo(site_i-3, 2*setup%n_1) + 1
    ltlt = modulo(site_j+1, 2*setup%n_2) + 1
    rtrt = modulo(site_j-3, 2*setup%n_2) + 1
    fwfw = modulo(site_k+1, 2*setup%n_3) + 1
    bwbw = modulo(site_k-3, 2*setup%n_3) + 1
 
    ! Basis index (always =1 for this lattice implementation,
    ! but keep here for generality)
    ib = site_b
    
    allocate(nbrs(8))
 
    nbrs(1)   = config(ib, upup, ltlt, bwbw)
    nbrs(2)   = config(ib, dndn, ltlt, bwbw)
    nbrs(3)   = config(ib, upup, rtrt, bwbw)
    nbrs(4)   = config(ib, dndn, rtrt, bwbw)
    nbrs(5)   = config(ib, upup, ltlt, fwfw)
    nbrs(6)   = config(ib, dndn, ltlt, fwfw)
    nbrs(7)   = config(ib, upup, rtrt, fwfw)
    nbrs(8)   = config(ib, dndn, rtrt, fwfw)
 
    do i=1, 8
      energy = energy + v_ex(species, nbrs(i), 6)
    end do
 
    deallocate(nbrs)
 

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pair_energy()

real(real64) function, public bw_hamiltonian::pair_energy	(	type(run_params), intent(in)	setup,
		integer(array_int), dimension(:,:,:,:), intent(in)	config,
		integer, dimension(4), intent(in)	idx1,
		integer, dimension(4), intent(in)	idx2 )

Function to compute the contribution to the simulation energy of a simulation from a selected pair of atoms.

This routine should be used when evaluating a change in energy due to a swap of a pair of atoms.

Author

C. D. Woodgate

Date

2019-2025

Parameters

setup	Derived type containing simulation parameters
config	Current atomic configuration
idx1	Indices of the first atom in the pair
idx2	Indices of the second atom in the pair

Returns

The contribution made by the pair of atoms to the total energy of the simulation configuration

Definition at line 98 of file bw_hamiltonian.f90.

 
    integer(array_int), dimension(:,:,:,:), intent(in) :: config
    type(run_params), intent(in) :: setup
    integer, dimension(4), intent(in) :: idx1, idx2
    real(real64) :: energy
 
    ! The function nbr_energy will only evaluate the portion of the
    ! energy coming from the atoms around a site interacting with the
    ! atom on that site. There is NO factor of 1/2 because there is no
    ! double-counting in this routine.
    energy = setup%nbr_energy(config, idx1(1), idx1(2), idx1(3), idx1(4)) &
           + setup%nbr_energy(config, idx2(1), idx2(2), idx2(3), idx2(4))
 

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simple_cubic_1shell_energy()

real(real64) function bw_hamiltonian::simple_cubic_1shell_energy ( class(run_params), intent(in) setup, integer, intent(in) site_b, integer, intent(in) site_i, integer, intent(in) site_j, integer, intent(in) site_k, integer(array_int), dimension(:,:,:,:), intent(in) config, integer(array_int) species )

private

Function to compute the contribution to the simulation energy made by an atom interacting with its 1st-nearest neighbours on the simple cubic lattice.

Author

C. D. Woodgate

Date

2019-2025

Parameters

setup	Derived type containing simulation parameters
site_b	Basis index (always =1 for this lattice)
site_i	Lattice vector index 1
site_j	Lattice vector index 2
site_k	Lattice vector index 3
config	Current atomic configuration
species

Returns

The contribution to the simulation energy made by an atom interacting with its 1st-nearest neighbours on the simple cubic lattice

Definition at line 1929 of file bw_hamiltonian.f90.

 
    integer(array_int), dimension(:,:,:,:), intent(in) :: config
    real(real64) :: energy
    class(run_params), intent(in) :: setup
    integer, intent(in) :: site_b, site_i, site_j, site_k
    integer(array_int) :: species
    integer(array_int), allocatable, dimension(:) :: nbrs
    integer :: i, up, dn, fw, bw, lt, rt, ib
 
    energy=0.0_real64
    
    ! Compute where my neighbours are
    up = modulo(  site_i, setup%n_1) + 1
    dn = modulo(site_i-2, setup%n_1) + 1
    lt = modulo(  site_j, setup%n_2) + 1
    rt = modulo(site_j-2, setup%n_2) + 1
    fw = modulo(  site_k, setup%n_3) + 1
    bw = modulo(site_k-2, setup%n_3) + 1
 
    ! Basis index (always =1 for this lattice implementation,
    ! but keep here for generality)
    ib = site_b
      
    allocate(nbrs(6))
 
    ! Compute the energies of neighbours
    nbrs(1) = config(ib,    up, site_j, site_k)
    nbrs(2) = config(ib,    dn, site_j, site_k)
    nbrs(3) = config(ib,site_i,     lt, site_k)
    nbrs(4) = config(ib,site_i,     rt, site_k)
    nbrs(5) = config(ib,site_i, site_j,     fw)
    nbrs(6) = config(ib,site_i, site_j,     bw)
    
    ! Sum them
    do i=1, 6
      energy = energy + v_ex(species, nbrs(i),1)
    end do
 
    deallocate(nbrs)
 

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simple_cubic_energy_1shells()

real(real64) function, public bw_hamiltonian::simple_cubic_energy_1shells	(	class(run_params), intent(in)	setup,
		integer(array_int), dimension(:,:,:,:), intent(in)	config,
		integer, intent(in)	site_b,
		integer, intent(in)	site_i,
		integer, intent(in)	site_j,
		integer, intent(in)	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.

Author

C. D. Woodgate

Date

2019-2025

Parameters

setup	Derived type containing simulation parameters
site_b	Basis index (always =1 for this lattice)
site_i	Lattice vector index 1
site_j	Lattice vector index 2
site_k	Lattice vector index 3
config	Current atomic configuration
species

Returns

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

Definition at line 1992 of file bw_hamiltonian.f90.

 
    integer(array_int), dimension(:,:,:,:), intent(in) :: config
    real(real64) :: energy
    class(run_params), intent(in) :: setup
    integer, intent(in) :: site_b, site_i, site_j, site_k
    integer(array_int) :: species
 
    species = config(site_b, site_i, site_j, site_k)
 
    energy = simple_cubic_1shell_energy(setup, site_b, site_i, site_j, site_k, config, species)
    

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total_energy()

real(real64) function, public bw_hamiltonian::total_energy	(	class(run_params), intent(in)	setup,
		integer(array_int), dimension(:,:,:,:), intent(in)	config )

Function to compute the total energy of a simulation configuration.

This should only be called when you need a total energy evaluation. Otherwise it is possible to just evaluate the energy associated with swapping pairs of atoms in the simulation cell.

Author

C. D. Woodgate

Date

2019-2025

Parameters

setup	Derived type containing simulation parameters
config	Current atomic configuration

Returns

The total energy of the simulation configuration

Definition at line 57 of file bw_hamiltonian.f90.

 
    integer(array_int), dimension(:,:,:,:), intent(in) :: config
    real(real64) :: energy
    class(run_params), intent(in) :: setup
    integer :: i, j, k, l
 
    energy=0.0_real64
 
    do l=1, 2*setup%n_3
      do k=1, 2*setup%n_2
        do j=1, 2*setup%n_1
          do i=1, setup%n_basis
            if (config(i,j,k,l) .eq. 0_array_int) cycle
            energy = energy + setup%nbr_energy(config, i, j, k, l)
          end do
        end do
      end do
    end do
 
    ! Divide by two to correct double-counting
    energy = 0.5_real64*energy