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Merge branch 'master' into bugfix
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@ -6,7 +6,7 @@ To program in the |qp|, it is required that you are familiar with the |IRPF90|
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code generator. A GitBook can be found `here <http://scemama.gitbooks.io/irpf90>`_,
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and programmers are encouraged to visit this manual.
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|IRPF90| make programming very simple. The only information a programmer needs
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|IRPF90| makes programming very simple. The only information a programmer needs
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in order to write a new program is the name of the required |IRPF90| entities
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which may already exist in other modules. For example, writing a program which
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prints the Hartree-Fock energy is as simple as:
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@ -24,7 +24,7 @@ prints the Hartree-Fock energy is as simple as:
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The only required information was the existence of a provider for
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:command:`hf_energy`. A detailed list of all the providers, subroutines
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:command:`HF_energy`. A detailed list of all the providers, subroutines
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and functions of the |qp| can be found in the appendix of this manual.
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@ -32,10 +32,10 @@ and functions of the |qp| can be found in the appendix of this manual.
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Architecture
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============
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As |IRPF90| is used, the programmer doesn't have a full control of the sequence
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As |IRPF90| is used, the programmer doesn't have full control of the sequence
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of instructions in the produced Fortran code. This explains why the input data
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is stored in a database rather than in sequential text files. Indeed, the
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programmer can't know by advance in which order the files will be read, so a
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is stored in a database rather than in sequential text files. Consequently, the
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programmer can't know in advance the order in which the files will be read, so a
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simple random access to persistent data is needed. The |EZFIO| library generator
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is a practical answer to this problem.
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@ -45,10 +45,10 @@ This is done mostly using the command line or scripting.
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.. important::
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Each command modifies the state of the |EZFIO| database, so running twice the
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same program on the same database may have different behaviors because of the
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Each command modifies the state of the |EZFIO| database, so running the
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same program twice on the same database may have different behavior because of the
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state of the database. For reproducibility, users are encouraged to run scripts
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where a fresg new |EZFIO| database is created at the beginning of the
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where a fresh new |EZFIO| database is created at the beginning of the
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script. This way of running the |qp| makes calculations reproducible.
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@ -97,7 +97,7 @@ in the `FCIDUMP` format (see :ref:`fcidump`).
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All the results are stored in the |EZFIO| directory, so users willing to fetch
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data such as the |MOs| or the |CI| coefficients should use the |EZFIO| API.
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There multiple major ways to do this:
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There are multiple major ways to do this:
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* Write a script in Python or OCaml and use the Python |EZFIO| API. The script
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:file:`$QP_ROOT/bin/qp_convert_output_to_ezfio` is a good example to understand
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@ -398,7 +398,7 @@ def create_ezfio_stuff(dict_ezfio_cfg, config_or_default="config"):
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try:
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(begin, end) = map(str.strip, dim.split(":"))
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except ValueError:
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a_size_raw.append(dim)
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a_size_raw.append(dim.strip())
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else:
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if begin[0] == '-':
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a_size_raw.append("{0}+{1}+1".format(end, begin[1:]))
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