mirror of
https://github.com/LCPQ/quantum_package
synced 2024-08-25 05:51:46 +02:00
Updated Tutorial (markdown)
parent
325d3cd21d
commit
87f7a9b5bf
26
Tutorial.md
26
Tutorial.md
@ -1,4 +1,4 @@
|
||||
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 ``$QP_ROOT/quantum_package.rc`` file.
|
||||
In this tutorial, we will run a CIPSI calculation on the HCN molecule in two basis sets. Before using the quantum package, you need to load the needed environment variables by sourcing the ``$QP_ROOT/quantum_package.rc`` file.
|
||||
For example::
|
||||
|
||||
`source $HOME/quantum_package/quantum_package.rc`
|
||||
@ -16,7 +16,7 @@ This command will compile everything and install the `Hartree-Fock` and `Full-CI
|
||||
```
|
||||
#Create the EZFIO input file
|
||||
|
||||
The EZFIO is a HDF5 like format. The same EZFIO will serve from both input and output data.
|
||||
The EZFIO is a hierarchical data format which uses the hierarchy of the file system to organize the data. The EZFIO file is a database which will contain the input and output data. To access the data in the EZFIO file, you can use the provided API, or tools such as `qp_edit`, or even look at the files present in the directories.
|
||||
|
||||
First, create an `xyz` file containing the coordinates of the molecule. The file ``hcn.xyz`` contains:
|
||||
|
||||
@ -39,12 +39,12 @@ Now, this `xyz` file is used to generate an `EZFIO` input directory using the ``
|
||||
[-p] Using pseudopotentials
|
||||
```
|
||||
|
||||
To generate ``hcn.ezfio`` in the (enormous) 6-31G basis set, we use::
|
||||
To generate ``hcn.ezfio`` in the 6-31G basis set, we use::
|
||||
|
||||
`qp_create_ezfio_from_xyz -b "6-31G" hcn.xyz`
|
||||
|
||||
|
||||
You can see a review of the EZFIO file & all the option available for all the binary installed using the `qp_edit` command.
|
||||
You can edit interactively the EZFIO file with all the options available for all the binaries installed using the `qp_edit` command.
|
||||
|
||||
#Run the SCF and Full-CI calculations
|
||||
|
||||
@ -52,21 +52,21 @@ First, create the canonical MOs by running an SCF calculation::
|
||||
```
|
||||
qp_run SCF hcn.ezfio
|
||||
```
|
||||
The expected SCF energy is -92.8278567.
|
||||
The expected SCF energy is -92.8278567 au.
|
||||
|
||||
Now we want to run the full-ci calculation. Type
|
||||
Now we want to run the Full-CI calculation. Type
|
||||
|
||||
```
|
||||
qp_run full_ci hcn.ezfio
|
||||
```
|
||||
|
||||
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.
|
||||
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.
|
||||
|
||||
The variational energie should be '-93.043096' and the full-ci approximation energie should be '-93.051924'.
|
||||
The variational energy should be '-93.043096' and the Full-CI approximation energy should be '-93.051924'.
|
||||
|
||||
#Speed up the calculus (Frozen core method)
|
||||
# Freeze core electrons in the CI
|
||||
|
||||
We will enlarge the basis set (up to `cc-pvdz`) and frozen the orbital for speed-up the calculus.
|
||||
We will enlarge the basis set to `cc-pvdz` and freeze the core orbitals in the CI calculation.
|
||||
|
||||
First create the new EZFIO with the relevant basis-set
|
||||
`qp_create_ezfio_from_xyz -b "cc-pvdz" hcn.xyz -o hcn_large.ezfio`
|
||||
@ -77,7 +77,7 @@ Then run the SCF
|
||||
```
|
||||
The expected SCF energy is -92.8832967.
|
||||
|
||||
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
|
||||
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
|
||||
|
||||
-act range Range of active orbitals
|
||||
-core range Range of core orbitals
|
||||
@ -90,7 +90,7 @@ We set 2 first canonical orbitals as `core` and all the remaining MOs are set as
|
||||
qp_set_mo_class hcn_large.ezfio -core "[1,2]" -act "[3-35]"
|
||||
```
|
||||
|
||||
Then, edit the ``hcn_large.ezfio`` directory to modify the options of the selected Full-CI calculation::
|
||||
Then, edit ``hcn_large.ezfio`` to modify the options of the selected Full-CI calculation::
|
||||
```
|
||||
qp_edit hcn_large.ezfio
|
||||
```
|
||||
@ -107,7 +107,7 @@ And run the Full-CI calculation::
|
||||
```
|
||||
qp_run full_ci hcn_large.ezfio
|
||||
```
|
||||
The expected variationnel energy is -93.16819314.
|
||||
The expected variational energy is -93.16819314.
|
||||
|
||||
From the current wave function, we can generate the corresponding natural orbitals::
|
||||
```
|
||||
|
Loading…
Reference in New Issue
Block a user