eu.deepen.cdf

Class CDF2QuantumEspresso

java.lang.Object

eu.deepen.cdf.CDF2QuantumEspresso

public class CDF2QuantumEspresso
extends java.lang.Object

Generate QuantumEspresso input file based on provided template and cdf files. Cdf file have to be generated from a POSCAR file.

Field Summary

Fields

Modifier and Type	Field and Description
private static java.lang.String[]	atomic_species_file
private static java.lang.String	cdfFilename
private static eu.deepen.cdf.library.CDFLibrary	cdfLibrary
private static double[][]	data_atomic_positions
private static java.lang.String[]	data_atomic_species
private static double[][]	data_cell_parameters
private static int[]	data_num_atomic_species
private static java.lang.String	DATASETNAME_ATOMIC_POSITIONS
private static java.lang.String	DATASETNAME_ATOMIC_SPECIES
private static java.lang.String	DATASETNAME_CELL_PARAMETERS
private static java.lang.String	DATASETNAME_NUM_ATOMIC_SPECIES
private static java.lang.String	GROUPNAME
private static java.lang.String	KEY_ATOMIC_POSITIONS
private static java.lang.String	KEY_ATOMIC_SPECIES1
private static java.lang.String	KEY_ATOMIC_SPECIES2
private static java.lang.String	KEY_CELL_PARAMETERS
private static java.lang.String	KEY_NUM_ATOMIC_SPECIES
private static java.util.Map<java.lang.String,eu.deepen.cdf.library.data.DataStructure<?>>	keyValues
private static eu.deepen.cdf.library.keywordbeans.KeywordsBean	keywords
private static java.lang.String	NOKEY_ATOMIC_POSITIONS
private static java.lang.String	NOKEY_ATOMIC_SPECIES
private static java.lang.String	NOKEY_CELL_PARAMETERS
private static java.lang.String	qeFilename
private static java.lang.String	templateFilename

Constructor Summary

Constructors

Constructor and Description
CDF2QuantumEspresso()

Method Summary

Methods

Modifier and Type	Method and Description
static void	main(java.lang.String[] args) Usage: CDF2QuantumEspresso cdf_filename qe_filename template_filename
private static java.lang.StringBuffer	readTemplateFile() Looking for Keywords file.
private static java.lang.StringBuffer	readTemplateFileNoKeywords() Read and parse the content of template file without the use of keywords system
private static java.lang.StringBuffer	readTemplateFileWithKeywords() Read and parse the content of template file with the use of keywords system
static void	toQE(java.lang.String cdf_filename, java.lang.String qe_filename, java.lang.String template_filename) Read CDF file, read and parse template file, insert data from CDF into template and then save QuantumEspresso input file
private static void	writeQeFile() Write on disk the input file for QuantumEspresso

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Field Detail

qeFilename

private static java.lang.String qeFilename

cdfFilename

private static java.lang.String cdfFilename

templateFilename

private static java.lang.String templateFilename

GROUPNAME

private static final java.lang.String GROUPNAME

See Also:

Constant Field Values

DATASETNAME_ATOMIC_SPECIES

private static final java.lang.String DATASETNAME_ATOMIC_SPECIES

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Constant Field Values

DATASETNAME_NUM_ATOMIC_SPECIES

private static final java.lang.String DATASETNAME_NUM_ATOMIC_SPECIES

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Constant Field Values

DATASETNAME_ATOMIC_POSITIONS

private static final java.lang.String DATASETNAME_ATOMIC_POSITIONS

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Constant Field Values

DATASETNAME_CELL_PARAMETERS

private static final java.lang.String DATASETNAME_CELL_PARAMETERS

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Constant Field Values

data_atomic_species

private static java.lang.String[] data_atomic_species

data_num_atomic_species

private static int[] data_num_atomic_species

data_atomic_positions

private static double[][] data_atomic_positions

data_cell_parameters

private static double[][] data_cell_parameters

atomic_species_file

private static final java.lang.String[] atomic_species_file

NOKEY_ATOMIC_SPECIES

private static final java.lang.String NOKEY_ATOMIC_SPECIES

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Constant Field Values

NOKEY_ATOMIC_POSITIONS

private static final java.lang.String NOKEY_ATOMIC_POSITIONS

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Constant Field Values

NOKEY_CELL_PARAMETERS

private static final java.lang.String NOKEY_CELL_PARAMETERS

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Constant Field Values

KEY_ATOMIC_SPECIES1

private static final java.lang.String KEY_ATOMIC_SPECIES1

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Constant Field Values

KEY_ATOMIC_SPECIES2

private static final java.lang.String KEY_ATOMIC_SPECIES2

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Constant Field Values

KEY_ATOMIC_POSITIONS

private static final java.lang.String KEY_ATOMIC_POSITIONS

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Constant Field Values

KEY_CELL_PARAMETERS

private static final java.lang.String KEY_CELL_PARAMETERS

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Constant Field Values

KEY_NUM_ATOMIC_SPECIES

private static final java.lang.String KEY_NUM_ATOMIC_SPECIES

See Also:

Constant Field Values

cdfLibrary

private static eu.deepen.cdf.library.CDFLibrary cdfLibrary

keywords

private static eu.deepen.cdf.library.keywordbeans.KeywordsBean keywords

keyValues

private static java.util.Map<java.lang.String,eu.deepen.cdf.library.data.DataStructure<?>> keyValues

Constructor Detail

CDF2QuantumEspresso

public CDF2QuantumEspresso()

Method Detail

toQE

public static void toQE(java.lang.String cdf_filename,
        java.lang.String qe_filename,
        java.lang.String template_filename)

Read CDF file, read and parse template file, insert data from CDF into template and then save QuantumEspresso input file

Parameters:

cdf_filename - File name of CDF file

qe_filename - File name of QuantumEspresso input file based on template template_filename

template_filename - File name of template file used to generate qe_filename file

readTemplateFile

private static java.lang.StringBuffer readTemplateFile()

Looking for Keywords file. If no keyword is defined then call readTemplateFileNoKeywords() else call readTemplateFileWithKeywords()

readTemplateFileNoKeywords

private static java.lang.StringBuffer readTemplateFileNoKeywords()

Read and parse the content of template file without the use of keywords system

readTemplateFileWithKeywords

private static java.lang.StringBuffer readTemplateFileWithKeywords()

Read and parse the content of template file with the use of keywords system

writeQeFile

private static void writeQeFile()

Write on disk the input file for QuantumEspresso

main

public static void main(java.lang.String[] args)

Usage: CDF2QuantumEspresso cdf_filename qe_filename template_filename

Parameters:

args - cdf_filename, qe_filename, template_filename