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