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Updated Tutorial (markdown)
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Tutorial.md
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Tutorial.md
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In this tutorial, we will run a CIPSI calculation on the HCN molecule. Before using the quantum package, you need to load the needed environment variables by sourcing the ``$QP_ROOT/quantum_package.rc`` file.
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In this tutorial, we will run a CIPSI calculation on the HCN molecule in two basis set. Before using the quantum package, you need to load the needed environment variables by sourcing the ``$QP_ROOT/quantum_package.rc`` file.
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For example::
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For example::
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`source $HOME/quantum_package/quantum_package.rc`
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`source $HOME/quantum_package/quantum_package.rc`
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@ -39,19 +39,42 @@ Now, this `xyz` file is used to generate an `EZFIO` input directory using the ``
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[-p] Using pseudopotentials
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[-p] Using pseudopotentials
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```
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```
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To generate ``hcn.ezfio`` in the cc-pVDZ basis set, we use::
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To generate ``hcn.ezfio`` in the (enormous) 6-31G basis set, we use::
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`qp_create_ezfio_from_xyz -b "cc-pvdz" hcn.xyz`
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`qp_create_ezfio_from_xyz -b "6-31G" hcn.xyz`
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You can see a review of the EZFIO file & all the option available for all the binary installed using the `qp_edit` command.
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You can see a review of the EZFIO file & all the option available for all the binary installed using the `qp_edit` command.
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#Run the SCF and Full-CI calculations
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#Run the SCF and Full-CI calculations
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First, create the canonical MOs by running an SCF calculation::
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First, create the canonical MOs by running an SCF calculation::
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```
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```
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qp_run SCF hcn.ezfio
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qp_run SCF hcn.ezfio
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```
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```
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The expected SCF energy is -92.8278567.
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Now we want to run the full-ci calculation. Type
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```
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qp_run full_ci hcn.ezfio
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```
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By default, this will create the lowers 10.000 determinant wave-function (this number is set by the `n_det_max` variable). When this point is reach, we will compute the second order perturbative energies (the PT2, handle by the `do_pt2_end` variable) to generate a really good approximation of the full-ci.
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The variational energie should be '-93.043096' and the full-ci approximation energie should be '-93.051924'.
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#Speed up the calculus
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We will enlarge the basis set (up to `cc-pvdz`), and see who to do a CAS for speed-up the calculus.
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First create the new EZFIO with the relevant basis-set
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`qp_create_ezfio_from_xyz -b "cc-pvdz" hcn.xyz -o hcn_large.ezfio`
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Then run the SCF
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```
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qp_run SCF hcn_large.ezfio
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```
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The expected SCF energy is -92.8832967.
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The expected SCF energy is -92.8832967.
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We want to run the selected full-ci calculation in the valence only. For this, we will use the ``qp_set_mo_class`` utility. The options are
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We want to run the selected full-ci calculation in the valence only. For this, we will use the ``qp_set_mo_class`` utility. The options are
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@ -63,34 +86,36 @@ We want to run the selected full-ci calculation in the valence only. For this, w
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-virt range Range of virtual orbitals
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-virt range Range of virtual orbitals
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We set 2 first canonical orbitals as `core` and all the remaining MOs are set as active ::
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We set 2 first canonical orbitals as `core` and all the remaining MOs are set as active ::
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```
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qp_set_mo_class hcn_large.ezfio -core "[1,2]" -act "[3-35]"
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```
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qp_set_mo_class hcn.ezfio -core "[1,2]" -act "[3-35]"
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Then, edit the ``hcn_large.ezfio`` directory to modify the options of the selected Full-CI calculation::
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```
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Then, edit the ``hcn.ezfio`` directory to modify the options of the selected Full-CI calculation::
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qp_edit hcn_large.ezfio
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```
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qp_edit hcn.ezfio
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This will open a temporary file enabling the modification of the EZFIO directory. Search for the `Selected Full-CI` section, and set the ``n_det_max_fci`` option to 10000::
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This will open a temporary file enabling the modification of the EZFIO directory. Search for the `Selected Full-CI` section, and set the ``n_det_max_fci`` option to 10000::
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```
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n_det_max = 10000
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n_det_max = 10000
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```
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De-activate the calculation of the PT2-energy::
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De-activate the calculation of the PT2-energy::
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```
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do_pt2_end = false
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do_pt2_end = false
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```
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And run the Full-CI calculation::
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And run the Full-CI calculation::
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```
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qp_run full_ci hcn.ezfio
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qp_run full_ci hcn.ezfio
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```
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The expected variational energy is -93.16819314.
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The expected variationnel energy is -93.16819314.
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From the current wave function, we can generate the corresponding natural orbitals::
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From the current wave function, we can generate the corresponding natural orbitals::
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```
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qp_run save_natorb hcn.ezfio
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qp_run save_natorb hcn.ezfio
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```
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Re-activate the calculation of the PT2-energy using qp_edit::
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Re-activate the calculation of the PT2-energy using qp_edit::
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```
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do_pt2_end = true
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do_pt2_end = true
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```
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And run the calculation again. The expected variational energy is -93.176409148 and the energy + the PT2 contribution is -93.194541427.
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And run the calculation again. The expected variational energy is -93.176409148 and the energy + the PT2 contribution is -93.194541427.
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