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Merge branch 'master' of github.com:QuantumPackage/qp2 into csf

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vijay gopal chilkuri 2021-03-12 15:51:12 +01:00
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18
docs/source/programmers_guide/programming.rst
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@ -6,7 +6,7 @@ To program in the |qp|, it is required that you are familiar with the |IRPF90|
code generator. A GitBook can be found `here <http://scemama.gitbooks.io/irpf90>`_, code generator. A GitBook can be found `here <http://scemama.gitbooks.io/irpf90>`_,
and programmers are encouraged to visit this manual. and programmers are encouraged to visit this manual.
|IRPF90| make programming very simple. The only information a programmer needs |IRPF90| makes programming very simple. The only information a programmer needs
in order to write a new program is the name of the required |IRPF90| entities in order to write a new program is the name of the required |IRPF90| entities
which may already exist in other modules. For example, writing a program which which may already exist in other modules. For example, writing a program which
prints the Hartree-Fock energy is as simple as: prints the Hartree-Fock energy is as simple as:
@ -24,7 +24,7 @@ prints the Hartree-Fock energy is as simple as:
The only required information was the existence of a provider for The only required information was the existence of a provider for
:command:`hf_energy`. A detailed list of all the providers, subroutines :command:`HF_energy`. A detailed list of all the providers, subroutines
and functions of the |qp| can be found in the appendix of this manual. and functions of the |qp| can be found in the appendix of this manual.
@ -32,10 +32,10 @@ and functions of the |qp| can be found in the appendix of this manual.
Architecture Architecture
============ ============
As |IRPF90| is used, the programmer doesn't have a full control of the sequence As |IRPF90| is used, the programmer doesn't have full control of the sequence
of instructions in the produced Fortran code. This explains why the input data of instructions in the produced Fortran code. This explains why the input data
is stored in a database rather than in sequential text files. Indeed, the is stored in a database rather than in sequential text files. Consequently, the
programmer can't know by advance in which order the files will be read, so a programmer can't know in advance the order in which the files will be read, so a
simple random access to persistent data is needed. The |EZFIO| library generator simple random access to persistent data is needed. The |EZFIO| library generator
is a practical answer to this problem. is a practical answer to this problem.
@ -45,10 +45,10 @@ This is done mostly using the command line or scripting.
.. important:: .. important::
Each command modifies the state of the |EZFIO| database, so running twice the Each command modifies the state of the |EZFIO| database, so running the
same program on the same database may have different behaviors because of the same program twice on the same database may have different behavior because of the
state of the database. For reproducibility, users are encouraged to run scripts state of the database. For reproducibility, users are encouraged to run scripts
where a fresg new |EZFIO| database is created at the beginning of the where a fresh new |EZFIO| database is created at the beginning of the
script. This way of running the |qp| makes calculations reproducible. script. This way of running the |qp| makes calculations reproducible.
@ -97,7 +97,7 @@ in the `FCIDUMP` format (see :ref:`fcidump`).
All the results are stored in the |EZFIO| directory, so users willing to fetch All the results are stored in the |EZFIO| directory, so users willing to fetch
data such as the |MOs| or the |CI| coefficients should use the |EZFIO| API. data such as the |MOs| or the |CI| coefficients should use the |EZFIO| API.
There multiple major ways to do this: There are multiple major ways to do this:
* Write a script in Python or OCaml and use the Python |EZFIO| API. The script * Write a script in Python or OCaml and use the Python |EZFIO| API. The script
:file:`$QP_ROOT/bin/qp_convert_output_to_ezfio` is a good example to understand :file:`$QP_ROOT/bin/qp_convert_output_to_ezfio` is a good example to understand

2
src/cipsi/pt2_stoch_routines.irp.f
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@ -187,7 +187,7 @@ subroutine ZMQ_pt2(E, pt2_data, pt2_data_err, relative_error, N_in)
if (zmq_put_ivector(zmq_to_qp_run_socket,1,'pt2_stoch_istate',pt2_stoch_istate,1) == -1) then if (zmq_put_ivector(zmq_to_qp_run_socket,1,'pt2_stoch_istate',pt2_stoch_istate,1) == -1) then
stop 'Unable to put pt2_stoch_istate on ZMQ server' stop 'Unable to put pt2_stoch_istate on ZMQ server'
endif endif
if (zmq_put_dvector(zmq_to_qp_run_socket,1,'threshold_generators',threshold_generators,1) == -1) then if (zmq_put_dvector(zmq_to_qp_run_socket,1,'threshold_generators',(/threshold_generators/),1) == -1) then
stop 'Unable to put threshold_generators on ZMQ server' stop 'Unable to put threshold_generators on ZMQ server'
endif endif