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https://github.com/LCPQ/quantum_package
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@ -12,7 +12,7 @@ the running program.
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The typical scheme is the following:
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1. The program (IRPF90) asks `qp_run` to create a new queue for a state of the calculation
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1. The program (Fortran) asks `qp_run` to create a new queue for a state of the calculation
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2. The program adds multiple tasks to do to the queue
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@ -105,3 +105,9 @@ Now, the main thread can send an `End_job` message to the scheduler to inform
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it that the parallel task is done.
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MPI layer
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---------
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The ZeroMQ slave can be an MPI program. In that case, MPI is used to broadcast large arrays such
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as the wave function, and the input data which are read only by the MPI master. But the communication
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between the ZeroMQ slave and the ZeroMQ master is still done via ZeroMQ.
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68
Tutorial.md
68
Tutorial.md
@ -27,15 +27,31 @@ First, create an `xyz` file containing the coordinates of the molecule. The file
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N 0.0 0.0 -1.156
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```
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Note that you can also input the coordinates using a Z-matrix:
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```
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c
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n 1 nc2
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h 1 hc3 2 hcn3
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nc2 1.156
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hc3 1.064
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hcn3 180.0
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```
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Now, this `xyz` file is used to generate an `EZFIO` input directory using the ``qp_create_ezfio_from_xyz`` command. The main options of that command are
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```
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-b string Name of basis set.
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[-au] Input geometry is in atomic units.
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[-c int] Total charge of the molecule. Default is 0.
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[-cart] Compute AOs in the Cartesian basis set (6d, 10f, ...)
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[-d float] Add dummy atoms. x * (covalent radii of the atoms)
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[-m int] Spin multiplicity (2S+1) of the molecule. Default is 1.
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[-o file] Name of the created EZFIO file.
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[-p string] Using pseudopotentials
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[-p string] Name of the pseudopotential
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```
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To generate ``hcn.ezfio`` in the 6-31G basis set, we use::
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@ -43,25 +59,39 @@ To generate ``hcn.ezfio`` in the 6-31G basis set, we use::
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`qp_create_ezfio_from_xyz -b "6-31G" hcn.xyz`
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You can edit interactively the EZFIO file with all the options available for all the binaries installed using the `qp_edit` command.
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With the `qp_edit` command, you can edit interactively the EZFIO file with all the options available for all the binaries installed.
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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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```
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qp_run SCF hcn.ezfio
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```
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The expected SCF energy is -92.8278567 au.
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Now we want to run the Full-CI calculation. Type
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In the selected FCI calculation, by default the program will stop when the 1.000.000 most important determinants are selected, or when the PT2 correction is below 1.e-4.
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To make a quick test, we want to stop for 10.000 determinants.
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To change this behavior, edit ``hcn.ezfio`` to modify the options of the selected Full-CI calculation::
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```
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qp_edit hcn.ezfio
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```
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This will open a temporary file enabling the modification of the EZFIO directory. Search for the `Determinants` section, and set the ``n_det_max`` option to 10000::
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```
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n_det_max = 10000
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```
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Now we can run the Full-CI calculation. Type
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```
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qp_run fci_zmq hcn.ezfio
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```
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By default, this will select the most important 10.000 determinants in the wave-function (this number is set by the `determinants/n_det_max` variable). When this point is reached, the second order perturbative correction is computed (handled by the `do_pt2_end` variable) to generate a really good approximation of the full-ci.
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The variational energy should be '-93.043096' and the Full-CI approximation energy should be '-93.051924'.
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The variational energy should be '-93.044945' and the Full-CI approximate energy should be '-93.052019'.
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# Freeze core electrons in the CI
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@ -74,7 +104,7 @@ 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 -92.8829467.
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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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```
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@ -86,15 +116,20 @@ We want to run the selected Full-CI calculation in the valence only. For this, w
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```
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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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qp_set_mo_class hcn_large.ezfio -core "[1,2]" -act "[3-33]"
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```
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or we can do it automatically:
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```
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qp_set_frozen_core.py hcn_large.ezfio
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```
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The `qp_set_frozen_core.py` script finds the heavy atoms and proposes a set of
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core and active MOs. For atoms with few electrons in the valence such as Li or
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Na, the script will propose a small core.
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Then, edit ``hcn_large.ezfio`` to modify the options of the selected Full-CI calculation::
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```
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@ -102,26 +137,25 @@ Then, edit ``hcn_large.ezfio`` to modify the options of the selected Full-CI cal
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```
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This will open a temporary file enabling the modification of the EZFIO directory. Search for the `Determinants` section, and set the ``n_det_max`` option to 10000::
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```
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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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```
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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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```
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qp_run fci_zmq hcn_large.ezfio
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```
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The expected variational energy is -93.16819314.
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The expected variational energy is -93.16482111.
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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_large.ezfio
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```
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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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```
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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 selected FCI calculation again.
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The expected variational energy is -93.172895441 and the energy + the PT2 contribution is -93.19059084.
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