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docs/source/users_guide/quickstart.rst
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@ -42,7 +42,7 @@ in order to facilitate the user experience.
Just like in bash, there are many commands in the |QP| (see for instance :ref:`qp_edit` or :ref:`qp_run`)
which help in handling useful data or running executables (see for instance :ref:`scf` or :ref:`fci`).
All commands designed within the |qp| **start** with **qp**, and are two ways of running a **command**:
All commands designed within the |qp| **begins** with `qp`, and are two ways of running a **command**:
* the *executable* associated to the command:
@ -56,6 +56,7 @@ or the *qp* command which calls the *executable* :code:`qp_command`:
qp command
Usually, when using the :command:`qp` command, the name of the |EZFIO| database is omitted.
The advantage or using :code:`qp command` is that you can, just like in bash, have:
@ -122,7 +123,10 @@ and the atomic basis set:
.. code:: bash
$ ls hcn
ao_basis/ electrons/ ezfio/ nuclei/ pseudo/
ao_basis becke_numerical_grid dft_keywords mo_one_e_ints perturbation
ao_one_e_ints davidson dressing mo_two_e_erf_ints pseudo
ao_two_e_erf_ints density_for_dft electrons mo_two_e_ints scf_utils
ao_two_e_ints determinants ezfio nuclei work
Run a Hartree-Fock calculation
@ -133,7 +137,7 @@ The program :ref:`qp_run` is the driver program of the |qp|. To run a
.. code:: bash
qp run scf hcn
qp run scf
The expected energy is ``-92.827856698`` au.
@ -155,7 +159,7 @@ command :ref:`qp_set_frozen_core` does this automatically:
.. code:: bash
qp set_frozen_core hcn
qp set_frozen_core
The general command to specify core and active orbitals is :ref:`qp_set_mo_class`.
@ -163,7 +167,7 @@ In the case of HCN molecule in the 631G basis, one has 20 |MOs| in total and the
.. code::
qp set_mo_class --core "[1-2]" --act "[3-20]" hcn
qp set_mo_class --core "[1-2]" --act "[3-20]"
@ -174,7 +178,7 @@ We will now use the |CIPSI| algorithm to estimate the |FCI| energy.
.. code::
qp run fci hcn | tee hcn.fci.out
qp run fci | tee hcn.fci.out
The program will start with a single determinant and will iteratively:
@ -195,7 +199,7 @@ To have a pictural illustration of the convergence of the |CIPSI| algorithm, jus
.. code::
qp_e_conv_fci hcn.ezfio
qp_e_conv_fci
This will create the files "hcn.fci.out.conv" containing the data of the convergence of the energy that can be plotted, together with the file "hcn.fci.out.conv.1.eps" which is obtained from the gnuplot plot file "hcn.fci.out.conv.plt".
@ -207,15 +211,3 @@ The estimated |FCI| energy of HCN is ``-93.0501`` au.
The documentation of the :ref:`module_fci` module and that of the :ref:`fci` program.
---------------------------
.. important:: TODO
.. include:: /work.rst
* Parameters for Hartree-Fock
* Parameters for Davidson
* Running in parallel