Documentation for module helium_io

I/O subroutines for helium

source: helium_io.F
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public Subroutines/Functions:

Print acceptance counts according to HELIUM%PRINT%ACCEPTS
Print helium action file to HELIUM%PRINT%ACTION
Print coordinates according to HELIUM%PRINT%COORDINATES
Print energies according to HELIUM%PRINT%ENERGY
Print helium force according to HELIUM%PRINT%FORCE
Print permutation state according to HELIUM%PRINT%PERM
Print permutation length according to HELIUM%PRINT%PLENGTH
Print radial distribution functions according to HELIUM%PRINT%RDF
Print densities according to HELIUM%PRINT%RHO
Print a 3D real vector accoring to printkey
Read XYZ coordinates from file
Write volumetric data to an orthorhombic cubefile
SUBROUTINE
helium_write_line (line)
Writes out a line of text to the default output unit
Write helium parameters to the output unit

SUBROUTINEhelium_print_accepts(helium_env)

Print acceptance counts according to HELIUM%PRINT%ACCEPTS

Arguments:
POINTER
:: helium_env(:) ...

SUBROUTINEhelium_print_action(pint_env, helium_env)

Print helium action file to HELIUM%PRINT%ACTION

Arguments:
POINTER
:: pint_env ...
POINTER
:: helium_env(:) ...

SUBROUTINEhelium_print_coordinates(helium_env)

Print coordinates according to HELIUM%PRINT%COORDINATES

Arguments:
POINTER
:: helium_env(:) ...

SUBROUTINEhelium_print_energy(helium_env)

Print energies according to HELIUM%PRINT%ENERGY

Arguments:
POINTER
:: helium_env(:) ...

SUBROUTINEhelium_print_force(helium_env)

Print helium force according to HELIUM%PRINT%FORCE

Arguments:
POINTER
:: helium_env(:) ...

SUBROUTINEhelium_print_perm(helium_env)

Print permutation state according to HELIUM%PRINT%PERM

Arguments:
POINTER
:: helium_env(:) ...

SUBROUTINEhelium_print_plength(helium_env)

Print permutation length according to HELIUM%PRINT%PLENGTH

Arguments:
POINTER
:: helium_env(:) ...

SUBROUTINEhelium_print_rdf(helium_env)

Print radial distribution functions according to HELIUM%PRINT%RDF

Arguments:
POINTER
:: helium_env(:) ...

SUBROUTINEhelium_print_rho(helium_env)

Print densities according to HELIUM%PRINT%RHO

Arguments:
POINTER
:: helium_env(:) ...

SUBROUTINEhelium_print_vector(helium_env, pkey, data, uconv, col_label, cmmnt, fname, fpos, avg)

Print a 3D real vector accoring to printkey

Arguments:
POINTER
:: helium_env(:) ...
CHARACTER(*)
:: pkey ...
REAL(dp),
POINTER
:: data(:) ...
REAL(dp)
:: uconv ...
CHARACTER(*)
:: col_label(3) ...
CHARACTER(*)
:: cmmnt ...
CHARACTER(*)
:: fname ...
CHARACTER(*),
OPTIONAL
:: fpos ...
LOGICAL,
OPTIONAL
:: avg ...

SUBROUTINEhelium_read_xyz(coords, file_name, para_env)

Read XYZ coordinates from file

Arguments:
REAL(dp),
POINTER
:: coords(:) ...
:: file_name ...
POINTER
:: para_env ...

SUBROUTINEhelium_write_cubefile(unit, comment, origin, deltar, ndim, data)

Write volumetric data to an orthorhombic cubefile

Arguments:
INTEGER,
INTENT(in)
:: unit unit number to which output will be sent
INTENT(in)
:: comment description of the data stored in the cubefile
REAL(dp),
INTENT(in)
:: origin(3) position of the cubefile origin
REAL(dp),
INTENT(in)
:: deltar voxel side length
INTEGER,
INTENT(in)
:: ndim number of voxels in each dimension
REAL(dp),
INTENT(in),
POINTER
:: data(:,:,:) array (ndim x ndim x ndim) with the data for output

SUBROUTINEhelium_write_line(line)

Writes out a line of text to the default output unit

Arguments:
CHARACTER(*),
INTENT(in)
:: line ...

SUBROUTINEhelium_write_setup(helium)

Write helium parameters to the output unit

Arguments:
POINTER
:: helium ...