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Anthony Scemama 2016-04-08 14:41:14 +02:00
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@ -90,12 +90,12 @@ $ ninja
Example of a QMC=Chem calculation Example of a QMC=Chem calculation
--------------------------------- ---------------------------------
Calculation with the [quantum package](http://github.com/LCPQ/quantum_package) 1.Calculation with the [quantum package](http://github.com/LCPQ/quantum_package)
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
1) Create the ``xyz`` file containing the nuclear coordinates of the system
``` Create the `xyz` file containing the nuclear coordinates of the system
```bash
$ cat > h2o.xyz << EOF $ cat > h2o.xyz << EOF
3 3
Water molecule Water molecule
@ -105,31 +105,32 @@ H -0.239987 0.926627 0.
EOF EOF
``` ```
2) Choose a suitable basis set and create the [EZFIO database](https://github.com/LCPQ/ezfio) Choose a suitable basis set and create the [EZFIO database](https://github.com/LCPQ/ezfio)
```bash ```bash
$ qp_create_ezfio_from_xyz -b cc-pvdz h2o.xyz -o h2o $ qp_create_ezfio_from_xyz -b cc-pvdz h2o.xyz -o h2o
``` ```
3) Run the SCF calculation Run the SCF calculation
```bash ```bash
$ qp_run SCF h2o $ qp_run SCF h2o
``` ```
4) Run the CIPSI calculation Run the CIPSI calculation
```bash ```bash
$ qp_run full_ci h2o $ qp_run full_ci h2o
``` ```
5) Transform the input for use in QMC=Chem Transform the input for use in QMC=Chem
```bash ```bash
$ qp_run save_for_qmcchem h2o $ qp_run save_for_qmcchem h2o
``` ```
FN-DMC calculation with QMC=Chem
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 2.FN-DMC calculation with QMC=Chem
Before using QMC=Chem, you need to load the environment variables: Before using QMC=Chem, you need to load the environment variables: