LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-25 04:53:32 +01:00
Code Releases Activity

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

Browse Source
This commit is contained in:
vijay gopal chilkuri 2021-03-12 15:51:12 +01:00
commit 5a8c58c8d2
2 changed files with 10 additions and 10 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

18
docs/source/programmers_guide/programming.rst
View File

@ -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>`_,
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
which may already exist in other modules. For example, writing a program which
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
: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.
@ -32,10 +32,10 @@ and functions of the |qp| can be found in the appendix of this manual.
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
is stored in a database rather than in sequential text files. Indeed, the
programmer can't know by advance in which order the files will be read, so a
is stored in a database rather than in sequential text files. Consequently, the
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
is a practical answer to this problem.
@ -45,10 +45,10 @@ This is done mostly using the command line or scripting.
.. important::
Each command modifies the state of the |EZFIO| database, so running twice the
same program on the same database may have different behaviors because of the
Each command modifies the state of the |EZFIO| database, so running 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
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.
@ -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
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
:file:`$QP_ROOT/bin/qp_convert_output_to_ezfio` is a good example to understand

2
src/cipsi/pt2_stoch_routines.irp.f
View File

@ -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
stop 'Unable to put pt2_stoch_istate on ZMQ server'
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'
endif