mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-09-08 08:54:44 +02:00
* Changed native into SSE4.2 in gfortran.cfg * Fixed rm opam_installer * Fix configure * Improving scaling of pt2 with network * Router/dealer in qp_tunnel * Reduced size of qp2.png * Exclude temp files in tar * Introduce NO_CACHE in configure for daily test * Faster determinants in OCaml * We always give max 10k dets in qp_edit. Read-only if more * Fixed save_natorb * Fixing bug in qp_edit * Comments * Biblio (#61) * Biblio (#62) * Update biblio * Update paper * Journal missing in research.bib * Added paper * Fixed Pierre Francois * Checking number of electrons in MOs * Biblio (#64) * Update biblio * Update paper * Journal missing in research.bib * Added paper * Fixed Pierre Francois * 2 papers * Fixed 6-31G and quickstart (#65) * Fixed 6-31 basis sets * Bug in quickstart * Biblio (#66) * Bugfix (#67) * Fixing opam installation * Fixed 6-31 basis sets * Bug in quickstart * Use irpf90 v1.7.6 * Fix IRPF90 Path |
||
---|---|---|
.. | ||
40.fci.bats | ||
class.irp.f | ||
EZFIO.cfg | ||
fci.irp.f | ||
NEED | ||
pt2.irp.f | ||
README.rst | ||
save_energy.irp.f |
=== fci === |CIPSI| algorithm in the full configuration interaction space. The user point of view ---------------------- * :ref:`fci` performs |CIPSI| calculations using a stochastic scheme for both the selection and the |PT2| contribution, * :ref:`pt2` computes the |PT2| contribution using the wave function stored in the |EZFIO| database. The main keywords/options for this module are: * :option:`determinants n_det_max` : maximum number of Slater determinants in the |CIPSI| wave function. The :ref:`fci` program will stop when the size of the |CIPSI| wave function will exceed :option:`determinants n_det_max`. * :option:`perturbation pt2_max` : absolute value of the |PT2| to stop the |CIPSI| calculation. Once the abs(|PT2|) :math:`<` :option:`perturbation pt2_max`, the |CIPSI| calculation stops. * :option:`determinants n_states` : number of states to consider in the |CIPSI| calculation. * :option:`determinants read_wf` : if |false|, starts with a |ROHF|-like determinant, if |true|, starts with the current wave function(s) stored in the |EZFIO| directory. .. note:: For a multi-state calculation, it is recommended to start with :ref:`cis` or :ref:`cisd` wave functions as a guess. * :option:`determinants expected_s2` : expected value of |S^2| for the desired spin multiplicity. * :option:`determinants s2_eig` : if |true|, systematically add all the determinants needed to have a pure value of |S^2|. Also, if |true|, it tracks only the states having the good :option:`determinants expected_s2`. The programmer's point of view ------------------------------ This module was created with the :ref:`module_cipsi` module. .. seealso:: The documentation of the :ref:`module_cipsi` module.