From 1ad0bbd37ead3232e39bc8157c25d1258b550e30 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Wed, 12 Apr 2017 19:58:02 +0200 Subject: [PATCH] fci_zmq --- Tutorial.md | 15 ++++++++++----- 1 file changed, 10 insertions(+), 5 deletions(-) diff --git a/Tutorial.md b/Tutorial.md index 020edc6..2bddb7b 100644 --- a/Tutorial.md +++ b/Tutorial.md @@ -10,9 +10,8 @@ This command will compile everything and install the `Hartree-Fock` and `Full-CI ``` cd $QP_ROOT - qp_module.py install Full_CI + qp_module.py install Full_CI_ZMQ ninja - make -C ocaml/ ``` #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 ``` - 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. @@ -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]" ``` +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:: ``` 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 ``` @@ -105,7 +110,7 @@ De-activate the calculation of the PT2-energy:: ``` 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.