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87 lines
3.0 KiB
Plaintext
87 lines
3.0 KiB
Plaintext
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======================================================================
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EZFIO
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======================================================================
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Author: A. Scemama, LCPQ-IRSAMC, CNRS-Universite Paul Sabatier
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scemama@irsamc.ups-tlse.fr
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== About EZFIO ==
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EZFIO is the Easy Fortran I/O library. With EZFIO, your data is organized
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in a file system inside a main directory. This main directory contains
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subdirectories, which contain files. Each file corresponds to a data. For
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atomic data the file is a plain text file, and for array data the file is a
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gzipped text file.
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== Building a library ==
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Your EZFIO library is built according to the definitions given in the
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files of the 'config' directory. A configuration file can be, for example:
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---
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system
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title character*(128)
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num_elec integer = system_num_alpha + system_num_beta
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num_alpha integer
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num_beta integer
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geometry
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num_atom integer
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nuc_energy double precision
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label character*(32) (geometry_num_atom)
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atomic_number integer (geometry_num_atom)
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charge double precision (geometry_num_atom)
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coord double precision (3,geometry_num_atom)
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---
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A subdirectory is defined by its name at the beginning of a new line. The
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data contained in this subdirectory is defined by the triplet
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(name,type,dimension), leaving at least one white space at the beginning of the
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line.
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If the dimension of an array is a data defined in the file, its name can be
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used as <name of the subdirectory>_<name of the data>. For example, the
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dimension '(geometry_num_atom)' uses the data 'num_atom' of subdirectory
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'geometry'.
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A data can also be the result of a simple operation. In that case, the
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simple operation is written after an '=' symbol (as for 'num_elec'). In
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that case, the data is read_only.
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Once your configuration file is ready, run 'make' and your library will be
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built.
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== Using the library ==
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In the following, we will call 'EZFIO file' the main directory containing the
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EZFIO data.
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Only one EZFIO file can be manipulated at a time. To select a file, use:
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character*(64) :: filename
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call ezfio_set_file(filename)
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To get the name of the current used EZFIO file, use
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character*(64) :: filename
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call ezfio_get_filename(filename)
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For each data, 3 subroutines are created.
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<dir> is the name of the subdirectory which contains the data and
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<data> is the name of the data.
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* subroutine ezfio_has_<dir>_<data> (result)
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sets result to .True. if the data exists in the EZFIO file, .False. otherwise.
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* subroutine ezfio_set_<dir>_<data> (source)
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writes the source data to the EZFIO file.
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* subroutine ezfio_get_<dir>_<data> (destination)
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reads the data from the EZFIO file to the destination.
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For safety, a read-only attribute can be set to the file by
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call ezfio_set_read_only(.True.)
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or inquired by
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logical :: is_read_only
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call ezfio_is_read_only(is_read_only)
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