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fci_zmq

Anthony Scemama 2017-04-12 19:58:02 +02:00
parent e9483cef0b
commit 1ad0bbd37e
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Tutorial.md

@ -10,9 +10,8 @@ This command will compile everything and install the `Hartree-Fock` and `Full-CI
``` ```
cd $QP_ROOT cd $QP_ROOT
qp_module.py install Full_CI qp_module.py install Full_CI_ZMQ
ninja ninja
make -C ocaml/
``` ```
#Create the EZFIO input file #Create the EZFIO input file
@ -57,7 +56,7 @@ 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 qp_run fci_zmq hcn.ezfio
``` ```
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. 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.
@ -90,12 +89,18 @@ 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]" qp_set_mo_class hcn_large.ezfio -core "[1,2]" -act "[3-35]"
``` ```
or we can do it automatically:
```
qp_set_frozen_core.py hcn_large.ezfio
```
Then, edit ``hcn_large.ezfio`` 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 qp_edit hcn_large.ezfio
``` ```
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:: 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::
``` ```
n_det_max = 10000 n_det_max = 10000
``` ```
@ -105,7 +110,7 @@ De-activate the calculation of the PT2-energy::
``` ```
And run the Full-CI calculation:: And run the Full-CI calculation::
``` ```
qp_run full_ci hcn_large.ezfio qp_run fci_zmq hcn_large.ezfio
``` ```
The expected variational energy is -93.16819314. The expected variational energy is -93.16819314.